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Letteratura scientifica selezionata sul tema "SWISS DOCK"

Autore: Grafiati

Pubblicato: 26 ottobre 2023

Ultima modifica: 25 luglio 2025

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Articoli di riviste sul tema "SWISS DOCK"

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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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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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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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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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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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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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 in silico 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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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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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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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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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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Più fonti

Tesi sul tema "SWISS DOCK"

GARG, YAMI. "REGULATION OF HYPOXIA INDUCIBLE FACTORS VIA HISTONE DEACETYLASE 3 INHIBITOR DRUGS AND A COMPARISON BETWEEN THEIR INTERACTIONS." Thesis, 2022. http://dspace.dtu.ac.in:8080/jspui/handle/repository/19033.

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Hypoxia is a condition of impaired oxygen levels in the body. This cellular response is mediated by Hypoxia-Inducible Factors (HIF), where the levels of HIF-1 are increased. This article is concerned with the cross-talk of Wnt signaling, HIF-1 α, Ubiquitin Proteasome System, and Histone Deacetylase 3 using bioinformatics softwares and databases that are an application of computer science and biology. PLMD, AutoDock, SwissDock, Swiss ADME, and Open Babel are various computational applications used under the study. It has been known that Wnt-signaling is regulated by HIF-1 in neuron

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Libri sul tema "SWISS DOCK"

Verweile doch!: Arkadien als Thema der Druckgraphik, 1490-1830. Universität Trier, 2010.

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Über Geld schreibt man doch!: Eine Anthologie. Zytglogge AG, 2011.

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Atti di convegni sul tema "SWISS DOCK"

Kavipriyan, S., and D. Jenila Rani. "In silico screening of antibiotics inhibitors for inhibin subunit alpha (InhA) protein using swiss dock software for therapy of tuberculosis (TB)." In INTERNATIONAL CONFERENCE ON NEWER ENGINEERING CONCEPTS AND TECHNOLOGY: ICONNECT-2024. AIP Publishing, 2025. https://doi.org/10.1063/5.0261564.

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