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Articoli di riviste sul tema "SWISS DOCK"

Autore: Grafiati

Pubblicato: 26 ottobre 2023

Ultima modifica: 25 luglio 2025

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1

Begum, Arifa, Shaheen Begum, Prasad Kvsrg, and Bharathi K. "IN SILICO STUDIES ON FUNCTIONALIZED AZAGLYCINE DERIVATIVES CONTAINING 2, 4-THIAZOLIDINEDIONE SCAFFOLD ON MULTIPLE TARGETS." International Journal of Pharmacy and Pharmaceutical Sciences 9, no. 8 (2017): 209. http://dx.doi.org/10.22159/ijpps.2017v9i8.19835.

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Objective: The 2, 4-thiazolidinedione containing compounds could lead to most promising scaffolds with higher efficiency toward the targets recognized for its antidiabetic activity when combined with azaglycine moiety. The objective of the present work was to merge functionalized aza glycines with 2, 4-thiazolidinediones, perform in silico evaluation by molecular properties prediction and undertake the molecular docking studies with targets relevant to diabetes, bacterial and viral infections using Swiss Dock programme for unraveling the target identification which can be used for further desi

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2

Joshua Anthony Vomo, Papireddypalli Sushma, Bukke Geethanjali, B Dhanush, and Kanala Somasekhar Reddy. "Swiss Dock 2025: Docking approaches comparison between attracting cavities and autodockvina." World Journal of Biology Pharmacy and Health Sciences 22, no. 2 (2025): 120–25. https://doi.org/10.30574/wjbphs.2025.22.2.0452.

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Molecular docking is a crucial computational tool in drug discovery enabling the prediction of ligand-target interactions and accelerating the screening of potential drug candidates. This study compares twowidely used docking algorithms AutodockVina and Attracting Cavities to evaluate their efficiency, accuracy and applicability in molecular docking studies. AutodockVina is known for its speed and computational efficiency making it suitable for high-throughput screening. In contrast, Attracting Cavities provides more accurate binding predictions particularly for covalent interactions but it re

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3

Kurian, Thomas, and Rani Sebastian. "Computational Screening of Heterocyclic L-Type Calcium Channel Blockers for Potential Anti-Parkinson’s Activity." Journal of Pharmaceutical Research 24, no. 1 (2025): 45–48. https://doi.org/10.18579/jopcr/v24.i1.23.

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Treating cardiovascular disorders like hypertension, arrhythmias, angina pectoris, and congestive heart failure involves using calcium channel blockers that bind allosterically to Cave L-type channels in myocytes in cardiac muscle. The heterocyclic compounds like 1, 4 dihydropyridines, phenyl alkyl amines, and benzodiazepines are calcium antagonists for cardiac diseases. The receptor protein CavAb in complex with Br- Verapamil was selected as a target for studying the interaction and prediction of calcium channel blocking activity of five heterocyclic compounds based on chemical structural fea

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4

Pandey, Pratibha, Fahad Khan, Kiran Yadav, et al. "Screen natural terpenoids to identify potential Jab1 inhibitors for treating breast cancer." Trends in Immunotherapy 7, no. 1 (2023): 2055. http://dx.doi.org/10.24294/ti.v7.i1.2055.

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Jab1 (c-Jun activation domain-binding protein-1) overexpression has been extensively linked to cancer development (or metastasis) in various malignancies by positively regulating cancer cell proliferation or inactivating several tumor suppressors. Recent research has focused on utilizing plant products to target crucial elements of dysregulated signaling pathways to elucidate a potent cancer therapeutic approach. Terpenoids have shown significant anti-inflammatory and anti-cancerous properties in a broader range of carcinomas by inducing apoptosis. Through an extensive literature search, we ha

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5

Dil, Prasad Subba. "Molecular Docking and Pharmacokinetic Evaluation of Newly Synthesized Prodrug 'Tofamesa' as an Inhibitor of JAK3 in Inflammatory Bowel Disease." Journal of Advances in Clinical Pharmacology 3, no. 1 (2025): 10–17. https://doi.org/10.5281/zenodo.14922122.

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<em>This investigation is an important target in the Janus Kinase Signal Transducer and activator of transcription(JAK-STAT) signalling pathway for the treatment of autoimmune and inflammatory disorders like ulcerative colitis. The present work describes our molecular docking interactions with a new prodrug called ‘Tofamesa’, formed by a combination of Tofacitinib, Mesalamine, and PEG400, against JAK3 (PDB ID: modified P52333). The Swiss Dock simulations were carried out with docking parameters (box centre: 4, -10, -6; box size: 20 × 20 × 20), which indicated moderate b

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6

Padilla-Sanchez, Victor. "In silico analysis of SARS-CoV-2 spike glycoprotein and insights into antibody binding." Research Ideas and Outcomes 6 (June 16, 2020): e55281. https://doi.org/10.3897/rio.6.e55281.

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Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) emerged in Wuhan, China in December 2019. Since then, COVID-19, the disease caused by SARS-CoV-2, has become a rapidly spreading pandemic that has reached most countries in the world. So far, there are no vaccines or therapeutics to fight this virus. Here, I present an <em>in</em><em> </em><em>silico</em> analysis of the virus spike glycoprotein (recently determined at atomic resolution) and provide insights into how antibodies against the 2002 virus SARS-CoV might be modified to neutralize SARS-CoV-2. I ran docking experiments with

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7

Yadav, Amrita, Sushil Kumar, Navneet Dwivedi, Rajiv Gupta, and Narendra Kumar Singh. "Synthesis, Docking Studies and Anticancer Activity of Some Pyrazole Derivatives." INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 34, no. 04 (2024): 453. https://doi.org/10.59467/ijhc.2024.34.453.

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A series of pyrazole derivatives (2a-m) was synthesized by the reaction of pongamol with various hydrazines (1a-m) derivatives. All the synthesized pyrazoles (2a-m) were screened for their anticancer potential against breast carcinoma (MCF7, MDA-MB-231), ovarian carcinoma (SKOV3) HeLa cervical cancer cells, and HEK293 and MCF10A normal cells. Among 13 compounds, seven compounds PONG, 2j, 2k, 2e, 2m, 2h, and 2g were found to have more than 50% cell inhibition. Docking study of synthesized compounds was also performed for enzyme CYP1A1 using SWISS DOCK.. KEYWORDS :CYP1A1, Doxorubicin, MTT, Ponga

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8

Jamkhedkar, Suruchi, Anakha P. Nair, Kishori R. Hirode, Mayuri D. Chavan, Mili P. Jain, and Prachi P. Majumdar. "IN SILICO ANALYSIS OF PHYTOCHEMICALS FROM VARIOUS PLANT SOURCES AS DRUG CANDIDATES AGAINST LIFE-THREATENING DISEASES." Indian Drugs 60, no. 05 (2023): 89–101. http://dx.doi.org/10.53879/id.60.05.13290.

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Epigenetic changes and glycation play a significant role in the progression of life-threatening diseases like diabetes, cancer, cardiovascular diseases (CVDs), neurodegenarative diseases (ND) and others. Exploring natural sources for overall therapeutic effect can be a beneficial approach for treating these life threatening diseases. The phytocemicals apigenin, aegeline, marmelosin, kaempferol, pyrrolemarumine 4”-O-alpha-L-rhamnopyranoside and garcinol from Durva, Bael, Custard apple, Moringa and Kokum were evaluated for their therapeutic value using in silico techniques. These phytochemicals

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9

Nagarajan, Kandasamy, Parul Grover, Roma Ghai, Ayushi Teharia, Sanjeev Chauhan, and Jagannath Sahoo. "In vitro antioxidant potency of some smaller chain glycopeptides with the prediction of IC50 values." International Journal of Pharmacology and Toxicology 4, no. 2 (2016): 127. http://dx.doi.org/10.14419/ijpt.v4i2.6298.

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Hydrogen peroxide, 1,1-Diphenyl-2-picryl-hydrazyl (DPPH) and Phosphomolybdenum in-vitro assay was employed to determine the antioxidant potency of glycopeptides RN Mannose, RK starch, RNRN Mannose and RHRCR Starch using ascorbic acid as the standard drug. The percentage scavenging activity of the glycopeptides were determined at different concentrations and the IC50 value of the test compounds were subsequently compared with that of ascorbic acid. RN Mannose was found to be most potent antioxidant compound. Also, Swiss dock study was performed with three glycopeptides, viz., RHRCR Mannose, RN

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10

Purohit, Deepika, Vandana Saini, Sanjiv Kumar, Ajit Kumar та Balasubramanian Narasimhan. "Three-dimensional Quantitative Structure-activity Relationship (3DQSAR) and Molecular Docking Study of 2-((pyridin-3-yloxy)methyl) Piperazines as α7 Nicotinic Acetylcholine Receptor Modulators for the Treatment of Inflammatory Disorders". Mini-Reviews in Medicinal Chemistry 20, № 11 (2020): 1031–41. http://dx.doi.org/10.2174/1389557519666190904151227.

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Background & Objective: Comparative molecular field analysis (CoMFA) of 27 analogues of 2-((pyridin-3-yloxy)methyl)piperazine derivatives was carried out using software Tripos SYBYL X. Optimal r2 (0.854) and q2 (0.541) values were obtained for the developed 3D-QSAR model. The contour plots obtained from CoMFA analysis have shown 13.84% steric contribution and 66.14% electrostatic contribution towards an anti-inflammatory activity. Methods: The homology model of the receptor protein, α7 nicotinic acetylcholine, was generated in SWISS MODELLER using auto template mode and was analysed for th

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11

Jadhav, Sagar Ashok, Payal Chavan, Supriya Suresh Shete, et al. "In Silico ADMET and Docking Study of Selected Drug Used in Therapy of COVID-19." Journal of Pharmaceutical Technology, Research and Management 10, no. 1 (2022): 47–73. http://dx.doi.org/10.15415/jptrm.2022.101006.

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Docking is one of the most widely utilized technique used method in structure -based drug design because of its capability to predict the binding conformation of ligands to appropriate target. Ability of binding/ affinity towards the target i.e., bioactive peptides or specific receptor provides strong evidence of binding conformation pattern and affinity for further investigation. Aim- The present study was conducted for evaluation of current API’s potential used in COVID-19. Methods: In-silico molecular docking was performed using softwares such as SWISS ADME, MOLSOFT, MOLINSPIRATION, PYMOL,

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12

Inas Osman Khojali and Mohammed Yousif Mohammed. "Bisabolene compound extracted from cassia fistula and docked as antioxidant and vitamin E alternative predicted drug design." GSC Advanced Research and Reviews 15, no. 1 (2023): 069–75. http://dx.doi.org/10.30574/gscarr.2023.15.1.0111.

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Cis-Z-alpha-bisabolene epoxide (bisabolene) compound is extracted from Cassia fistula plant bark, which is a medicinal tree that contains many useful drug substances, the compound can act as a drug predictably similar to vitamin E, with the same function as an antioxidant which can act on pregnane X receptor on the body cells. The gas chromatography-mass spectrometry (GC-MS) analysis was used to identify the constituents of the n-hexane extract. Drug Bank was used to find similar compounds. The ID of the pregnane x receptor (PXR) was retrieved from the PDB database. Then the bisabolene ligand

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Inas, Osman Khojali, and Yousif Mohammed Mohammed. "Bisabolene compound extracted from cassia fistula and docked as antioxidant and vitamin E alternative predicted drug design." GSC Advanced Research and Reviews 15, no. 1 (2023): 069–75. https://doi.org/10.5281/zenodo.7929616.

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<em>Cis-Z</em>-alpha-bisabolene epoxide (bisabolene) compound is extracted from <em>Cassia fistula</em> plant bark, which is a medicinal tree that contains many useful drug substances, the compound can act as a drug predictably similar to vitamin E, with the same function as an antioxidant which can act on pregnane X receptor on the body cells. The gas chromatography-mass spectrometry (GC-MS) analysis was used to identify the constituents of the n-hexane extract. Drug Bank was used to find similar compounds. The ID of the pregnane x receptor (PXR) was retrieved from the PDB database.

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14

Inas, Osman Khojali, and Yousif Mohammed Mohammed. "Bisabolene compound extracted from cassia fistula and docked as antioxidant and vitamin E alternative predicted drug design." GSC Advanced Research and Reviews 15, no. 1 (2023): 069–75. https://doi.org/10.5281/zenodo.7929641.

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Abstract (sommario):

<em>Cis-Z</em>-alpha-bisabolene epoxide (bisabolene) compound is extracted from <em>Cassia fistula</em> plant bark, which is a medicinal tree that contains many useful drug substances, the compound can act as a drug predictably similar to vitamin E, with the same function as an antioxidant which can act on pregnane X receptor on the body cells. The gas chromatography-mass spectrometry (GC-MS) analysis was used to identify the constituents of the n-hexane extract. Drug Bank was used to find similar compounds. The ID of the pregnane x receptor (PXR) was retrieved from the PDB database.

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15

Kumar, Tushar. "Molecular Docking Studies of Possible Treatment of Diabetes using Vasicine against Islet Amyloid Polypeptide." International Journal for Research in Applied Science and Engineering Technology 9, no. VI (2021): 4202–9. http://dx.doi.org/10.22214/ijraset.2021.35984.

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Diabetes is the becoming one of the most common problem all over the world. About 1 in 10 persons are suffering from diabetes and most from type 2 diabetes. It occurs due to problem in pancreas which further results defect in the insulin secretion, as insulin maintains blood glucose level. The effect of Alpha-Amyrin Acetate, Myrcene and Vasicine compounds against Islet Amyloid polypeptide (IAPP) protein was seen through molecular docking studies. IAPP acts as complementary to insulin in regulating the sugar level for the treatment of diabetes disease by virtual screening. Different tools and s

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16

Maity, Surajit, Gopal Krishna Padhy, Lakshmi Kanta Kanthal, and Suman Pattanayak. "Evaluation of Phytochemicals Constituents of Gyrocarpus asiaticus Willd. and Lactuca runcinata DC for Antioxidant Activity by Molecular Docking Study." Asian Journal of Chemistry 36, no. 1 (2023): 49–58. http://dx.doi.org/10.14233/ajchem.2024.28337.

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In this study, based on the molecular docking study, the antioxidant activity of phytochemicals constituents of hydroalcoholic extract of Gyrocarpus asiaticus Willd. and Lactuca runcinata DC were evaluated. For molecular docking study, ligand generation of phytochemicals constituents of Lactuca runcinata DC and Gyrocarpus asiaticus Willd. were performed by visualizing software Biovia Discovery Studio. The docking study of two proteins viz. NADPH oxidase (PDB ID 2CDU) and human carbonyl reductase–I (PDB ID 3BHI) with the identified phytochemicals constituents was done by Auto Dock Vina. Dependi

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17

Patil, Khushabu, Mahesh Nemade, Anjali Bedse, et al. "Virtual Screening, Molecular Docking, and ADMET Analysis of Flavonoids as a Potential Pi3k Inhibitor for Cancer Treatment." INTERNATIONAL JOURNAL OF DRUG DELIVERY TECHNOLOGY 13, no. 03 (2023): 966–70. http://dx.doi.org/10.25258/ijddt.13.3.31.

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Cancer continues to be a global health burden, necessitating the exploration of innovative anti-cancer therapeutics. This study leverages computational biology tools such as molecular docking, ligand-based virtual screening, and ADMET to evaluate quercetin flavonoids as potential PI3K inhibitors for cancer treatment. Using Swiss Similarity and CB-Dock tools, 51 compounds were identified that showed promising interactions with PI3K. DB01645 exhibited the highest binding affinity among these, with a Vina score of -8.6. ADMET analysis revealed that this compound has favorable physicochemical prop

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18

Akshara, Vinayakrishnan* Malavika K. Aneesha Thomas Aswagosh K. "The Study of Insilco Design and Biological Evaluation of Naphthalene Derivatives." International Journal of Pharmaceutical Sciences 3, no. 1 (2025): 1964–69. https://doi.org/10.5281/zenodo.14724043.

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Naphthalene is an aromatic compound that contain two fused benzene rings. Naphthalene derivatives has diverse biological activities and gained attention as potential therapeutic agents. In this study we applied Insilco drug design techniques to evaluate pharmacokinetic properties, biological activities and binding affinity of 2-(bromomethyl) naphthalene, 8-amino-2-naphthol and acenaphthalene. The molecular structures were created by using King Draw, followed by the prediction of key pharmacokinetic parameters (solubility, permeability, toxicity, etc.) using Swiss ADME. Biological activity pred

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19

Priyadarsini S, Lakshmi, Sreelakshmi L, Saritha A. S та Gopika Prakash. "A multi-targeted In Silico approach to select and rank regenerative drugs for managing diabetic wound inflammation signalling through IGFR, TNFR and PPAR -γ pathways". BIO Web of Conferences 172 (2025): 02004. https://doi.org/10.1051/bioconf/202517202004.

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The present research work explores the possibilities of molecular docking to predict and rank the most suitable drugs for diabetic foot ulcer or any degenerate inflammatory wounds among ten different drugs commonly used in wound regeneration. This is achieved by targeting multiple pathways simultaneously in inflammation and wound healing, Tumour necrosis factor Receptor pathway (TNFR) and Peroxisome Proliferator-Activated Receptor -γ (PPAR-γ) for macrophage polarization, inflammation management, collagen deposition etc., and Insulin-like Growth Factor Receptor (IGFR) signalling for wound regen

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20

B, Athira, and Lakshmi Priyadarsini S. "In Silico analysis, prediction and ranking of Drug binding affinity of Cyclooxygenase-2(COX2) and Nuclear Factor KappaB (NFkB) using Curcumin and its analogues in Cancer Treatment." BIO Web of Conferences 172 (2025): 02012. https://doi.org/10.1051/bioconf/202517202012.

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This present study investigates the binding affinities of curcumin and its derivatives with Nuclear Factor Kappa B(NF-kB) and Cyclooxygenase-2(COX-2), the most targeted molecules in oncological therapies. Employing insilico techniques, particularly molecular docking through Swiss Dock, ten conformers of curcumin were evaluated for their interactions with these proteins. As per the docking analysis, Bisdemethoxycurcumin exhibited the most favorable binding energies, signifying the strongest affinity for both NF-kB(-2218.61 kcal/mol) and COX-2(-1156.81kcal/mol). Moreover, Tetrahydrocurcumin and

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P, Kiranmayee. "The Binding Capacity of the Lead Phytochemical Molecule to Cancer Cell Target Proteins and its Potential Anticancer Properties with Respect to Standard Drugs." Biomedical and Pharmacology Journal 17, no. 2 (2024): 965–97. http://dx.doi.org/10.13005/bpj/2916.

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Molecular docking is an important tool for connecting molecular biological structure to computer-aided drug design. The purpose of this blind docking experiment is to compare the binding energies of these three drugs and to predict the most likely binding poses of a ligand with a known three dimensional structure of a protein. To substantiate our previous in vitro study findings, an in silico model was chosen to compare the binding properties of the three drugs. The work is entirely bioinformatics in nature. Blind docking was accomplished with the help of free software/(s). A comparison was ma

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Diya, E. P., Manjima Unni, K. J. Rajimon, N. Elangovan, K. R. Shadakshara Murthy, and Renjith Thomas. "Synthesis, spectral features, electronic structure studies, and molecular docking analysis of a Schiffbase (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine from 4‐chloroaniline and 2‐nitrobenzaldehyde." Vietnam Journal of Chemistry 61, no. 5 (2023): 577–93. http://dx.doi.org/10.1002/vjch.202300001.

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AbstractThe compound (E)‐1‐(4‐chlorophenyl)‐N‐(nitrophenyl)methanimine was synthesised and characterised using techniques FTIR, UV‐Vis, NMR and it was compared with the experimental and simulated methods. The compound prepared was optimized using the DFT method employing the basis set B3LYP / cc‐pVDZ. The simulated spectra appeared to be in accordance with the experimental one. The HOMO‐LUMO orbitals and MEP are calculated with the same basis set; the study is chiefly forcasted to the biological activity of the synthesized compound. The wave function regards like localized orbital locator, ele

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Gupta, Nisha, Gyanesh Kumar Sahu, and Suchita Wamankar. "Molecular Docking Study of Ibuprofen Analogue for Anti-inflammatory and Analgesic Activity." International Journal of Advanced Multidisciplinary Research and Studies 5, no. 3 (2025): 876–82. https://doi.org/10.62225/2583049x.2025.5.3.4372.

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Non-steroidal anti-inflammatory drugs (NSAIDs), such as ibuprofen, are widely used for pain relief and inflammation management. However, their clinical utility is often limited by gastrointestinal side effects arising from non-selective inhibition of both COX-1 and COX-2 enzymes. To address this issue, the ibuprofen derivatives with structural modifications aimed at enhancing COX-2 and Prostaglandin E2 selectivity. The approach involved incorporating of 4-amino Pyrazole ring into the ibuprofen scaffold to modulate its binding affinity and selectivity for the COX-2 and prostaglandin active site

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Kurup, Rishi R., Rakhi Mishra, Rupa Mazumder, and Avijit Mazumder. "Synthesis and evaluation of anti-convulsant activity of some new pyridylthiadiazole derivatives." INDIAN JOURNAL OF HETEROCYCLIC CHEMISTRY 35, no. 02 (2025): 541. https://doi.org/10.59467/ijhc.2025.35.541.

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The synthesis of some new 5-(pyridin-3-ylamino)-1,3,4-thiadiazole-2-carboxamides, 5-(pyridin-3-ylamino)- 1,3,4-thiadiazole-2-carboxylates and (1H-benzo[d]imidazol-6-yl)(5-(pyridin-3-ylamino)-1,3,4-thiadiazol-2-yl) methanone was accomplished by the reaction of 5-(pyridin-3-ylamino)-1,3,4-thiadiazole-2-carbonyl chloride with a substituted alcohols, amines and benzimidazole through amide and ester link formation at the thiadiazole ring. Molecular docking parameters assessed the potential of derivatives through CB2-dock software, and the docking score of the derivatives varied from the range of -6

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Chatterjee, Deepyan. "Understanding the Exacerbating Role of the Metalloproteinase Meprin during AKI, an In Silico Approach." International Letters of Natural Sciences 57 (August 2016): 18–25. http://dx.doi.org/10.18052/www.scipress.com/ilns.57.18.

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Acute kidney injury (AKI) is a syndrome characterised by the rapid loss of the kidney’s excretory function and is typically diagnosed by the accumulation of end products of nitrogen metabolism (urea and creatinine) or decreased urine output, or both. It is the clinical manifestation of several disorders that affect the kidney acutely. No specific therapies have yet emerged that can attenuate AKI or expedite recovery; thus, the only treatment is supportive therapies and intensive care. The present study was aimed to provide an insight into the importance of a metalloproteinase involved in the p

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Chatterjee, Deepyan. "Understanding the Exacerbating Role of the Metalloproteinase Meprin during AKI, an <i>In Silico</i> Approach." International Letters of Natural Sciences 57 (August 3, 2016): 18–25. http://dx.doi.org/10.56431/p-y4cbe4.

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Acute kidney injury (AKI) is a syndrome characterised by the rapid loss of the kidney’s excretory function and is typically diagnosed by the accumulation of end products of nitrogen metabolism (urea and creatinine) or decreased urine output, or both. It is the clinical manifestation of several disorders that affect the kidney acutely. No specific therapies have yet emerged that can attenuate AKI or expedite recovery; thus, the only treatment is supportive therapies and intensive care. The present study was aimed to provide an insight into the importance of a metalloproteinase involved in the p

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G A Miana, G. A. Miana, M. Kanwal M Kanwal, S. Maqsood S Maqsood, et al. "In-silico, Antioxidant and Antiepileptic Effect of N(2,3-methylenedioxy-4benzoyloxy-phenthylamine)-3,4-dimethyl-1, propanoamide Derivatives." Journal of the chemical society of pakistan 44, no. 4 (2022): 374. http://dx.doi.org/10.52568/001073/jcsp/44.04.2022.

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Epilepsy is a severe neurological illness that affects millions of people the globally and is characterized by unpredicted and intermittent seizures.This research aimed to investigate the antiepileptic and antioxidant properties of papaverine derivatives using in-silico, in-vitro, and in-vivo methods.Epileptic seizure was induced in Swiss albino mice of either gender by administering PTZ (pentylenetetrazol). The antioxidant potential of test compounds was computed using previously published DPPH assay methods with minor modifications, while In-silico experiments were conducted using Auto-dock

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Sudha, T., D. Mahalakshmi, and P. Kumar Nallasivan. "Design, Synthesis, Characterization, Molecular Docking Studies, In vitro and In vivo Cervical Cancer Activity of Novel N-Substituted Pyrazole Derivatives." Asian Journal of Chemistry 36, no. 10 (2024): 2260–68. http://dx.doi.org/10.14233/ajchem.2024.32021.

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The aim of this study is to design, synthesize, characterize few novel N-substituted pyrazole derivatives and evaluated for their anticancer capabilities; these compounds were selected based on their ability to inhibit the HPV E6 protein. The IR, 1H & 13C NMR, mass spectral and elemental analysis were used to determine the structural details of the newly synthesized substances. The molecular docking was performed using Auto Dock Vina, and the protein-ligand interaction was analyzed using Discovery Studio. The sulforhodamine B (SRB) assay was used to determine the in vitro anticancer activi

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Sharma, Chhavi, Arti Nigam, and Rajni Singh. "Computational-approach understanding the structure-function prophecy of Fibrinolytic Protease RFEA1 from Bacillus cereus RSA1." PeerJ 9 (June 4, 2021): e11570. http://dx.doi.org/10.7717/peerj.11570.

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Microbial fibrinolytic proteases are therapeutic enzymes responsible to ameliorate thrombosis, a fatal cardiac-disorder which effectuates due to excessive fibrin accumulation in blood vessels. Inadequacies such as low fibrin specificity, lethal after-effects and short life-span of available fibrinolytic enzymes stimulates an intensive hunt for novel, efficient and safe substitutes. Therefore, we herewith suggest a novel and potent fibrinolytic enzyme RFEA1 from Bacillus cereus RSA1 (MK288105). Although, attributes such as in-vitro purification, characterization and thrombolytic potential of RF

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Kolageri, Shivanand, Hemanth S, and Mahesh Parit. "In-silico ADME prediction and molecular docking study of novel benzimidazole-1,3,4-oxadiazole derivatives as CYP51 inhibitors for antimicrobial activity." Journal of Applied Pharmaceutical Research 10, no. 3 (2022): 18–27. http://dx.doi.org/10.18231/j.joapr.2022.10.3.28.38.

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A class of innovative benzimidazole-1,3,4-Oxadiazole derivatives is a significant heterocyclic molecule for therapeutic development. In heterocyclic chemistry, the novel 1,3,4-Oxadiazole nucleus has a wide range of uses, including antibacterial, treatment. Molecular docking is frequently employed in contemporary drug design to comprehend drug-receptor interaction. Swiss dock, PyRx, and discovery studio visualizer (DSV) tools were used to predict in-silico ADME properties. In the current investigation, substituted benzimidazole-1,3,4-Oxadiazole derivatives were taken for docking studies against

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Shah, Syed Zubair Hussain, Amir Rashid, Asifa Majeed, Tariq Ghafoor, and Nadeem Azam. "Sanger Sequencing Reveals Novel Variants in GLO-1, ACE, and CBR1 Genes in Patients of Early and Severe Diabetic Nephropathy." Medicina 60, no. 9 (2024): 1540. http://dx.doi.org/10.3390/medicina60091540.

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Abstract (sommario):

Background and Objectives: Diabetes is a global health issue, with approximately 50% of patients developing diabetic nephropathy (DN) and 25% experiencing early and severe forms of the disease. The genetic factors contributing to rapid disease progression in a subset of these patients are unclear. This study investigates genetic variations in the GLO-1, CBR-1, and ACE genes associated with early and severe DN. Materials and Methods: Sanger DNA sequencing of the exons of CBR1, GLO1, and ACE genes was conducted in 113 patients with early and severe DN (defined as occurring within 10 years of the

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Villasana, Katiusca, Balbino Perdomo, Leonardo Dugarte, Geizon Torres, and José Manuel Pujol. "Azole derivatives inhibit the binding of the RBD domain of SARS-Cov-2 against host ACE2 in in vitro assays." Journal of Human Virology & Retrovirology 9, no. 2 (2022): 58–63. http://dx.doi.org/10.15406/jhvrv.2022.09.00250.

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Abstract (sommario):

The reuse of medicines is a practical and rapid response when early solutions are required for sudden-onset health problems such as SARS-CoV-2, the causative agent of the COVID-19 pandemic during the years 2020 - 2021. In this study we set out to determine by in silico assays with bioinformatics tools using the Swiss Dock online server and in vitro by enzyme-linked immunosorbent assays whether azole derivatives (such as fluconazole, secnidazole, clotrimazole) and ivermectin, can inhibit the interaction between human ACE2 and the RBD domain of SARS-CoV-2 S protein. The result of the docking of

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Vipul, Dubey, and Dil Subba. "A Comparative Study of a Curcumin, Mesalazine and a Cox-2 Inhibitors as a Therapeutic Agents for Ulcerative Colitis by Using A Swiss-Dock Model." Journal of Advancement in Immunology 2, no. 1 (2025): 18–37. https://doi.org/10.5281/zenodo.15332519.

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Abstract (sommario):

<em>Ulcerative colitis (UC) is a chronic inflammatory bowel disease (IBD) characterized by immune activation, leading to persistent inflammation and tissue damage in the colon. The Janus kinase 1 (COX2) pathway plays a pivotal role in cytokine-mediated immune responses, making it a crucial therapeutic target for UC management.. This study investigates the potential of a Curcumin-Mesalazine combination as a COX2 inhibitor using SwissDock molecular docking simulations. Curcumin, a natural polyphenol derived from Curcuma longa, possesses anti-inflammatory, antioxidant, and immunomodulatory proper

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Venkatesh G, Maharaja D, and Sowmiyadevi S. "A novel in-silico based drug discovery of neuroprotective targets for." Indian Journal of Pharmacy and Pharmacology 11, no. 2 (2024): 80–84. https://doi.org/10.18231/j.ijpp.2024.014.

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Abstract (sommario):

(MSG) is a frequently used food additive that enhances flavour and is well-liked worldwide and has a significant interaction on nervous system. It is a ligand based docking study. By using Chem Sketch or Chem Draw, Swiss target prediction tool, Auto Dock Vina 4.2.6, BIOVIA Discovery Studio Visualizer, and neuroprotective targets of MSG with promising interactions with particular brain targets, we harness the computational power of molecular docking. The aim of this study is to identify and evaluate the neuroprotective targets for using method. In silico experiments had been used to screen for

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Sneha, Nandeshwar* Sapan Shah Rida Saiyad Nikita Gaikwad Pooja Wankhade. "In-Silico Evaluation of Flavone Derivatives for Cardioprotective Effects: A Comparative Molecular Docking Approach." International Journal of Pharmaceutical Sciences 3, no. 3 (2025): 2543–56. https://doi.org/10.5281/zenodo.15087478.

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Abstract (sommario):

Background: In this study, we used molecular docking to explore the binding affinity, ADME, and toxicity of flavone derivatives on several receptors associated with cardioprotective action. The binding affinity of several flavone derivatives to various receptors involved in cardioprotective action was determined. Auto Dock Vina, PyMol, Discovery Studio, AutoDock Tools, ChemSketch, Swiss ADME, and PROTOX 3.0. Methods: Molecular docking. Results: The binding results of the selected plant compounds and target proteins, namely 1o86, 7Q29, 5JMY, 4DLI, 2YCW, and 1CX2, showed that the good binding af

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Li, Xinghua, Ihsan Ullah, Chunxia Hou, Yuqiang Liu, and Keyuan Xiao. "Network pharmacology and molecular docking study on the treatment of polycystic ovary syndrome with angelica sinensis- radix rehmanniae drug pair." Medicine 102, no. 46 (2023): e36118. http://dx.doi.org/10.1097/md.0000000000036118.

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Abstract (sommario):

This study aimed to investigate the angelica sinensis - radix rehmanniae (AR) role in polycystic ovary syndrome (PCOS), employing network pharmacology and molecular docking techniques for active ingredient, targets, and pathway prediction. AR active components were obtained through TCMSP platform and literature search. The related targets of AR and PCOS were obtained through the disease and Swiss Target Prediction databases. An “active ingredient-target” network map was constructed using Cytoscape software, and gene ontology and Kyoto encyclopedia of genes and genomes enrichment analysis was c

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Bayhan, E., S. Ölmez-Bayhan, M. R. Ulusoy, and H. Chi. "Effect of temperature on development, mortality, fecundity, and reproduction of Aphis rumicisL. (Homoptera: Aphididae) on broadleaf dock (Rumex obtusifolius) and Swiss chard (Beta vulgaris vulgaris var. cida)." Journal of Pest Science 79, no. 1 (2005): 57–61. http://dx.doi.org/10.1007/s10340-005-0112-7.

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38

Shraddha, P. Hegde, B.V Suma, R. Jawale Nayana, and Laxmi C.H Jhansi. "Molecular Docking and Admet Studies of Cholesta-22, 24-Dien-5-Ol, 4, 4-Dimethyl Compound for the Antibacterial Property." Journal of Research and Development in Pharmacological Practices 1, no. 1 (2025): 21–26. https://doi.org/10.5281/zenodo.15331413.

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Abstract (sommario):

<strong><em>Objective:</em></strong><em> Bacterial infections are posing a serious threat to the human health because of their high frequency and rapid transmission. Staphylococcus aureus is a Gram-positive bacterium responsible for a wide range of clinical infections. Treating these infections presents a significant challenge in modern medicine, primarily due to the rise of drug-resistant strains. Cholesta-22,24-dien-5-ol, 4,4-dimethyl, a steroidal compound found in various plant, fungal, and animal species, has shown notable biological activities, including antibacterial and trypanocidal eff

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Priya, R. Hari, and P. Thirumalai Vasan. "In Silico and Pharmacokinetic Activity of Bioactive Components from Annona muricata Leaves Against Breast Cancer." Indian Journal Of Science And Technology 17, no. 13 (2024): 1283–91. http://dx.doi.org/10.17485/ijst/v17i13.1949.

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Abstract (sommario):

Objectives: To identify the potential inhibitors isolated from Annona muricata leaves against the epidermal growth factor of tyrosine kinase receptor, a crucial factor involved in the development of breast cancer. Methods: In this study, the ethanolic extract of Annona muricata leaves was studied by GC-MS analysis. The functional compounds derived from the GC-MS spectrum were docked with a target molecule, the Epidermal Growth Factor of Tyrosine Kinase Receptor [PDB Id: 1M17], for breast cancer using Auto dock vina. The Bioactivities of compounds against the key role enzymes like GPCR ligand,

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40

Li, Taiping, Tian Qiu, Yanyan Zeng, et al. "Potential Mechanisms of Shu Gan Jie Yu Capsule in the Treatment of Mild to Moderate Depression Based on Systemic Pharmacology and Current Evidence." Evidence-Based Complementary and Alternative Medicine 2022 (August 22, 2022): 1–12. http://dx.doi.org/10.1155/2022/3321099.

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Abstract (sommario):

Background. Shu Gan Jie Yu (SGJY) capsule has a good effect on relieving depressive symptoms in China. However, the mechanism of action is still unclear. Therefore, systemic pharmacology and molecular docking approaches were used to clarify its corresponding antidepressant mechanisms. Methods. Traditional Chinese Medicine Database and Analysis Platform (TCMSP), the Encyclopedia of Traditional Chinese Medicine (ETCM), and Swiss Target Prediction servers were used to screen and predict the bioactive components of the SGJY capsule and their antidepressive targets. Mild to moderate depression (MMD

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41

J, Christian G., Meenakumari R, Rajamaheswari K, Priyanka Sekaran, Gajalakshmi G, and Anand T. "Phytochemical Screening of Adathodai Kudineer A Siddha Herbal concoction and Evaluation of its binding affinity with SARS-CoV-2 Spike Protein and ACE2 Receptor Spike protein Complex through Molecular Docking in silico approach." International Journal of Ayurvedic Medicine 12, no. 2 (2021): 366–74. http://dx.doi.org/10.47552/ijam.v12i3.1762.

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Abstract (sommario):

Adathodai kudineer (AK) a Classical Siddha formulation is used to treat various fevers which cause moderate to severe acute respiratory symptoms as is indicated in the text. GC-MS analysis was carried out to identify the presence of potent lead molecules in AK against novel corona virus. The aqueous extract has shown the following bioactive compounds such as Napthalene, Benzene Propanol, Benzene Acetic Acid, Furazan-3-amine, Pyrazol-4-Carboxylic acid, 2(3H) Furanone. The ethanolic extract of AK exhibited the molecular compounds such as Eucalyptol, Toluene, 2-Carene, Alpha-Copaene, 1,6-Cyclodec

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42

PANDEY, A. K., D. D. DUBEY, S. N. TIWARI, et al. "Vibrational, electronic properties Pharmaceutical study of 4-Carboxy-3-Fluorophenylboronic acid and ability to form its dimer by using Density functional theory." Romanian Journal of Biophysics 34, no. 4 (2024): 213–36. https://doi.org/10.59277/rjb.2024.4.03.

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Abstract (sommario):

The motive of present article is to attract attention on conformational analysis and electronic features of 4-carboxy-3-fluorophenylboronic acid compound via computational method. To comply this, density functional theory (DFT) in combination with Becke 3-parameter Lee–Yang–Parr (B3LYP) functional was considered to identify possible conformers and hence the ground state conformation. The stability reaction of formation quantum theory of atoms in molecules (QTAIM), natural bond analysis (NBO) and thermodynamical stability of dimerization of 4-carboxy-3-fluorophenylboronic acid is computed by us

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43

R, Hari Priya, and Thirumalai Vasan P. "In Silico and Pharmacokinetic Activity of Bioactive Components from Annona muricata Leaves Against Breast Cancer." Indian Journal of Science and Technology 17, no. 13 (2024): 1283–91. https://doi.org/10.17485/IJST/v17i13.1949.

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Abstract (sommario):

Abstract <strong>Objectives:</strong> To identify the potential inhibitors isolated from Annona muricata leaves against the epidermal growth factor of tyrosine kinase receptor, a crucial factor involved in the development of breast cancer. <strong>Methods:</strong> In this study, the ethanolic extract of Annona muricata leaves was studied by GC-MS analysis. The functional compounds derived from the GC-MS spectrum were docked with a target molecule, the Epidermal Growth Factor of Tyrosine Kinase Receptor [PDB Id: 1M17], for breast cancer using Auto dock vina. The Bioactivities of

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44

Oduselu, Gbolahan O., Olayinka O. Ajani, and Ezekiel F. Adebiyi. "Molecular docking studies of Amidoxime-containing heterocyclic compounds from Zinc database against homology modelled PfADSL." IOP Conference Series: Earth and Environmental Science 993, no. 1 (2022): 012026. http://dx.doi.org/10.1088/1755-1315/993/1/012026.

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Abstract (sommario):

Abstract Malaria remains one of the most infectious life-threatening diseases in the world. The lingering effect of drug resistance by malarial parasites, especially Plasmodium falciparum, has made it essential for the continuous search for novel antimalarial drugs that can act on new protein targets and through new modes of action. Amidoxime functional groups have, in recent years, shown to be good incorporations in heterocyclic backbones due to their vast biological activities. Hence, the antimalarial activities of some amidoxime-containing heterocyclic compounds have been predicted using mo

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Wang, Yunyun, Jiachun Lu, Hua Xiao, et al. "Mechanism of Valeriana Jatamansi Jones for the treatment of spinal cord injury based on network pharmacology and molecular docking." Medicine 102, no. 50 (2023): e36434. http://dx.doi.org/10.1097/md.0000000000036434.

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Abstract (sommario):

Spinal cord injury (SCI) is characterized by high rates of disability and death. Valeriana jatamansi Jones (VJJ), a Chinese herbal medicine, has been identified to improve motor function recovery in rats with SCI. The study aimed to analyze the potential molecular mechanisms of action of VJJ in the treatment of SCI. The main ingredients of VJJ were obtained from the literature and the SwissADME platform was used to screen the active ingredients. The Swiss TargetPrediction platform was used to predict the targets of VJJ, and the targets of SCI were obtained from the GeneCards and OMIM databases

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46

Yan, Huili, Zongying Li, and Zhongwen Zhang. "Exploring the pharmacological mechanism of Xianlingubao against diabetic osteoporosis based on network pharmacology and molecular docking: An observational study." Medicine 103, no. 31 (2024): e39138. http://dx.doi.org/10.1097/md.0000000000039138.

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Abstract (sommario):

Xianlinggubao formula (XLGB), is a traditional Chinese compound Medicine that has been extensively used in osteoarthritis and aseptic osteonecrosis, but its curative effect on diabetic osteoporosis (DOP) and its pharmacological mechanisms remains not clear. The aim of the present study was to investigate the possible mechanism of drug repurposing of XLGB in DOP therapy. We acquired XLGB active compounds from the traditional Chinese medicine systems pharmacology and traditional Chinese medicines integrated databases and discovered potential targets for these compounds by conducting target fishi

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Ayub, Sana, Nosheen Malak, Raquel Cossío-Bayúgar, et al. "In Vitro and In Silico Protocols for the Assessment of Anti-Tick Compounds from Pinus roxburghii against Rhipicephalus (Boophilus) microplus Ticks." Animals 13, no. 8 (2023): 1388. http://dx.doi.org/10.3390/ani13081388.

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Abstract (sommario):

Pinus roxburghii, also known by the name “Himalayan chir pine,” belongs to the Pinaceae family. Rhipicephalus (Boophilus) microplus tick is one of the most significant bovine ectoparasites, making it a major vector of economically important tick-borne diseases. The researchers conducted adult immersion tests (AIT) and larval packet tests (LPT) to investigate the acaricidal effect of P. roxburghii plant extract on R. (B.) microplus and its potential modulatory function when used with cypermethrin. Eggs were also assessed for their weight, egg-laying index (IE), hatchability rate, and control ra

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Wu, Xiaozheng, Wen Li, Zhenliang Luo, and Yunzhi Chen. "Exploring the efficacy and molecular mechanism of Danhong injection comprehensively in the treatment of idiopathic pulmonary fibrosis by combining meta-analysis, network pharmacology, and molecular docking methods." Medicine 103, no. 19 (2024): e38133. http://dx.doi.org/10.1097/md.0000000000038133.

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Abstract (sommario):

Background: Danhong injection, a compound injection of Chinese herbal medicine, has been widely used in idiopathic pulmonary fibrosis (IPF) at present as an adjuvant treatment. However, the clinical efficacy and molecular mechanism of IPF are still unclear. This study will evaluate and explore the clinical efficacy and molecular mechanism of Danhong injection in the treatment of IPF. Methods: In meta-analysis, the computer was used to search 8 databases (PubMed, EMbase, CENTRAL, MEDLINE, CBM, CNKI, WanFang, and VIP) to collect the RCTs, and RevMan 5.3 and Stata 14.0 were used for statistical a

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Muhammed, Amanat, Tawhid Muhammad, and Shahid-Ud-Daula A.F.M. "Anthelmintic activity of Zingiber roseum rhizomes against Pheretima posthuma: In vitro and in silico approach." International Journal of Scientific Research in Chemistry (IJSRCH) 7, no. 1 (2022): 1–15. https://doi.org/10.5281/zenodo.7303136.

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Abstract (sommario):

<strong>Abstract</strong> <strong>Background : </strong>The goal of this study was to investigate the anthelmintic activity of a methanol extract of <em>Zingiber roseum</em> rhizome (ZRR) in an experimental model, followed by an in silico molecular docking study and an ADMET analysis. <strong>Methods : </strong>A worm called <em>Pheretima posthuma</em> was used to test the anthelmintic activity. Then, molecular docking study was performed of identified compounds of <em>Z.roseum </em>rhizome from HPLC namelycatechin hydrate, epicatechin, trans-ferulic acid, rosmarinic acid,quercetin, myricetin,

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50

Farhana, Rahman, Kibria Gulam, Miratun Montaha Mt., et al. "Investigating the Potential of Phytochemical Compounds Derived from Cissus quadrangularis as Inhibitors of the SARS-CoV-2 Main Protease: An In-Depth Molecular Docking and Computational Analysis." Investigating the Potential of Phytochemical Compounds Derived from Cissus quadrangularis as Inhibitors of the SARS-CoV-2 Main Protease: An In-Depth Molecular Docking and Computational Analysis 8, no. 10 (2023): 9. https://doi.org/10.5281/zenodo.10069135.

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Abstract (sommario):

The global pandemic of COVID-19, caused by the novel coronavirus SARS-CoV-2, has prompted extensive research efforts to identify effective therapeutic strategies. This study delves into the exploration of natural compounds derived from Cissus  quadrangularis as potential inhibitors of the SARS-CoV- 2 Main Protease (Mpro), a crucial enzyme in viral  replication. Using a multi-modal approach that combines computational screening with rigorous experimental validation, we aimed to identify phytochemical compounds within Cissus quadrangularis that exhibit high binding affinities for the S

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