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1

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 &lsquo;Tofamesa&rsquo;, 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 &times; 20 &times; 20), which indicated moderate b
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2

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 &amp; 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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3

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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4

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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5

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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6

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 &amp; 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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7

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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<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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8

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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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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9

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 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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10

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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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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11

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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<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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12

Jha, Niraj Kumar, та Pravir Kumar. "MOLECULAR DOCKING STUDIES FOR THE COMPARATIVE ANALYSIS OF DIFFERENT BIOMOLECULES TO TARGET HYPOXIA INDUCIBLE FACTOR-1α". International Journal of Applied Pharmaceutics 9, № 4 (2017): 83. http://dx.doi.org/10.22159/ijap.2017v9i4.19505.

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Objective: Hypoxia plays a significant role in governing many vital signalling molecules in the central nervous system (CNS). Hypoxic exposure has also been depicted as a stimulus for oxidative stress, increase in lipid peroxidation, DNA damage, blood-brain dysfunction, impaired calcium (Ca2+) homoeostasis and agglomeration of oxidized biomolecules in neurons, which act as a novel signature in diverse neurodegenerative and oncogenic processes. On the contrary, the presence of abnormally impaired expression of HIF-1α under hypoxic insult could serve as an indication of the existence of tumors a
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13

Li, Nan, Lu Yang, Xiankun Ren, et al. "Improving the Synthesis Efficiency of Amino Acids by Analyzing the Key Sites of Intracellular Self-Assembly of Artificial Cellulosome." Fermentation 10, no. 5 (2024): 229. http://dx.doi.org/10.3390/fermentation10050229.

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To explore the key sites affecting the intracellular assembly of key components of cellulosomes and obtain DocA mutants independent of Ca2+, Swiss-model, GROMACS, PyMOL, and other molecular dynamics simulation software were used for modeling and static and dynamic combination analysis. Site-specific mutation technology was used to mutate DocA, and Biacore was used to test the dependence of Ca2+ on the binding ability of protein DocA mutants and protein Coh, and to analyze the interaction and binding effect of mutant proteins in vitro. Forward intracellular mutant screening was performed based
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14

Lee, Dexter L., Justin L. Wilson, Rong Duan, Tamaro Hudson та Ahmed El-Marakby. "Peroxisome Proliferator-Activated Receptor-αActivation Decreases Mean Arterial Pressure, Plasma Interleukin-6, and COX-2 While Increasing Renal CYP4A Expression in an Acute Model of DOCA-Salt Hypertension". PPAR Research 2011 (2011): 1–7. http://dx.doi.org/10.1155/2011/502631.

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Peroxisome proliferator-activated receptor-alpha (PPAR-α) activation by fenofibrate reduces blood pressure and sodium retention during DOCA-salt hypertension. PPAR-αactivation reduces the expression of inflammatory cytokines, such as interleukin-6 (IL-6). Fenofibrate also induces cytochrome P450 4A (CYP4A) and increases 20-hydroxyeicosatetraenoic acid (20-HETE) production. This study tested whether the administration of fenofibrate would reduce blood pressure by attenuating plasma IL-6 and renal expression of cyclooxygenase-2 (COX-2), while increasing expression of renal CYP4A during 7 days of
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15

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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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 &nbsp;quadrangularis as potential inhibitors of the SARS-CoV- 2 Main Protease (Mpro), a crucial enzyme in viral &nbsp;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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16

Venkata Subbiah, Harini, Polani Ramesh Babu та Usha Subbiah. "In silico targeting of red complex bacteria virulence factors of periodontitis with β-defensin 1". Journal of Genetic Engineering and Biotechnology 20, № 1 (2022). http://dx.doi.org/10.1186/s43141-022-00342-3.

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Abstract Background Periodontitis is a multi-factorial infection with red complex bacteria playing a crucial role in the pathogenesis. As bacteria are tending to develop resistance against conventional antibiotics, new treatment modalities need to be developed. Antimicrobial peptides (AMPs) are potential tools for drug development and are gaining widespread interest. β-defensin 1 is an important AMP and forms the first-line host defense mechanism. The present study analyzed the structure and molecular docking of β-defensin 1 with the virulence factors of red complex bacteria of periodontitis.
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17

Muhammad Ali, Aqsa Mumtaz, Shahzada Khurram Syed, et al. "COMPUTATIONAL DRUG DESIGN TARGETING THE 5WIV RECEPTOR FOR ADHD THERAPY." Journal of Medical & Health Sciences Review 2, no. 2 (2025). https://doi.org/10.62019/sq62jt65.

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Background: Attention Deficit Hyperactivity Disorder (ADHD) is a prevalent neurodevelopmental condition characterized by persistent inattention, hyperactivity, and impulsive. While traditionally managed with pharmacological and behavioral interventions, the discovery of new therapeutic compounds remains a key challenge, given the long timelines and high costs associated with drug development. Objective: This study aimed to identify a promising lead compound targeting the ADHD-related receptor 5WIV using a fully computed, in-silico drug discovery approach. Methods: The 3D structure of the 5WIV
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18

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). http://dx.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 Rosetta Dock to determine w
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19

Banerjee, Amrita, Mehak Kanwar, Dipannita Santra, and Smarajit Maiti. "Global conserved RBD fraction of SARS-CoV-2 S-protein with T500S mutation in silico significantly blocks ACE2 and rejects viral spike." Translational Medicine Communications 7, no. 1 (2022). http://dx.doi.org/10.1186/s41231-022-00109-5.

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Abstract Background SARS-CoV-2 developed global-pandemic with millions of infections/deaths. As it is urgently necessary it is assumed that some blockers/inhibitors of ACE2 could be helpful to resist the binding of viral-spike Receptor-Binding-Domain (RBD). Methods Here, conserved RBD from 186-countries were compared with WUHAN-Hu-1 wild-type (CLUSTAL-X2/Pymol). The RBD of ACE2-bound nCOV2 crystal-structure 6VW1 was analyzed by Haddock-PatchDock. Extensive structural study/trial to introduce point/double/triple mutations in the different locations of CUT4 (most-effective from total 4 proposed
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20

"In silico Screening and Identification of Natural Compound Sophoraflavanone G as Potential Human Sodium-Glucose Cotransporter 2 Inhibitor." Biointerface Research in Applied Chemistry 11, no. 6 (2021): 14173–84. http://dx.doi.org/10.33263/briac116.1417314184.

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Type 2 diabetes mellitus (T2DM) is characterized by insulin resistance, and it is hitherto incurable. Among different therapeutic modalities, glucose co-transporter (SGLT) inhibitors have gained prominence. In the current study, we have screened natural compounds as potential SGLT inhibitor and compared with conventional gliflozin drugs. We have selected human SGLT 1 and 2 sequences modeled by homology modeling using SWISS-MODEL server, stability analysis was performed in silico. We used CDOCKER to dock the selected gliflozin drugs and natural compounds with SGLT 1 and 2. We further checked ad
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21

Fazeli Nasab, Bahman, Riyaz Z Sayyed та Ali Sobhanizadeh. "In Silico Molecular Docking Analysis of α-Pinene: An Antioxidant and Anticancer Drug Obtained from Myrtus communis". International Journal of Cancer Management 14, № 2 (2021). http://dx.doi.org/10.5812/ijcm.89116.

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Background: Testis-specific protein on Y chromosome (TSPY) is the output of a tandem gene cluster. TSPY expression has been observed in gonadoblastoma and numerous distinct kinds of germ cell tumors, such as carcinoma in situ/intratubular germ cell neoplasia, seminoma, and extragonadal intracranial germ cell tumors (GCT). Myrtus communis extract rich in α-pinene showed high antioxidant and anticancer activity against a TSPY. Methods: The molecular weight and theoretical isoelectric of the TSPY proteins were calculated, using the ExPASSY ProtParam tools. Some software like mega 6, BioEdit, NEB
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22

Wang, Xuan, Qiong Liu, Sisi Wu, Nana Xu, Hua Li, and Aihua Feng. "Identifying the Effect of Celastrol Against Ovarian Cancer With Network Pharmacology and In Vitro Experiments." Frontiers in Pharmacology 13 (March 18, 2022). http://dx.doi.org/10.3389/fphar.2022.739478.

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Aim: We aimed to reveal the function of celastrol in the treatment of ovarian cancer using network pharmacology and molecular docking.Background: Ovarian cancer is a growth of cells that forms in the ovaries. Celastrol is a useful bioactive compound derived from the root of the thunder god vine.Method: Celastrol and ovarian cancer targets were determined by analyzing datasets. Protein–protein interaction (PPI) networks were obtained with network pharmacology. Then, Gene Ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) analyses were performed. Molecular docking using SWISS-MODEL
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23

Naveed, Muhammad, Amina Abid, Tariq Aziz, et al. "Comparative toxicity assessment of fisetin-aided artificial intelligence-assisted drug design targeting epibulbar dermoid through phytochemicals." Open Chemistry 22, no. 1 (2024). http://dx.doi.org/10.1515/chem-2023-0197.

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Abstract Epibulbar dermoid, benign tumors resulting from the improper function of the pathogenic protein Patched 1 (PTCH1), surgical interventions are employed to mitigate the lethal effects. However, these procedures often lead to complications such as scleral weakening and corneal astigmatism. Due to the absence of effective medical treatments, there is a critical need for novel approaches to prevent the spread of this disease. This study not only fills a key gap in medical therapy for epibulbar dermoid, but it also demonstrates AI’s transformational potential in drug development. Employing
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24

Arora, Namisha, Suhail Ashraf, N. Saranya, et al. "Computational Analysis Reveals that Dual Point Mutation in Rice SBEIIb Leads to Decrease in Starch Binding Affinity." International Journal of Plant & Soil Science, August 18, 2022, 774–84. http://dx.doi.org/10.9734/ijpss/2022/v34i2231434.

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Aim: To check the effect of mutation on the binding affinity of Starch branching enzyme II with maltopentaose substrate.&#x0D; Place and Duration of Study: Department of Bioinformatics, Centre for Plant Molecular Biology and Bioinformatics, Tamil Nadu Agricultural University, Coimbatore, between May 2022 and July 2022.&#x0D; Methodology: The wild type rice SBEIIb and mutated rice SBEIIb protein were modelled using SWISS MODEL and subjected to PROCHECK for validation of the modelled protein. These protein structures were docked with ligand maltopentaose using Auto dock vina of PyRx software. Th
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Senavirathna, T.M.Y.H., Perera, P., and Attanayake, R.N. "Unrevealing the Enhanced Laccase Activities of Phlebiopsis flavidoalba in the Presence of Lignin-Rich Raw Materials using Molecular Docking." Proceedings of International Forestry and Environment Symposium 28 (February 14, 2024). http://dx.doi.org/10.31357/fesympo.v28.7043.

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Laccase, a versatile enzyme that belongs to the multi-copper oxidase family, exhibits extraordinary lignin-degrading capabilities. Among the diverse types of laccases, white-rot fungal laccases are considered some of the best lignin degraders, with various biotechnological and industrial applications. In our previous study, it was found that a wood-decaying white rot fungus, Phlebiopsis flavidoalba, is one of the highest laccase producers in vitro in the presence of rice husks as the raw material. However, it is unclear the exact mechanism and whether laccase directly interacts with the raw ma
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Oflaz, Ofcan, Hatice Mergen, and Tülin Demir. "Researching of resistance to etravirine in some HIV-1 low-level viremia strains by in-silico methods." Turkish Journal of Biochemistry, August 25, 2023. http://dx.doi.org/10.1515/tjb-2023-0166.

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Abstract Objectives Human immunodeficiency virus (HIV) is a significant infection that attacks immune system cells and integrates its genetic material into host cells. Left untreated, it leads to acquired immunodeficiency syndrome (AIDS). Antiretroviral therapy (ART) is used to control HIV infection. Etravirine (ETR) is an important non-nucleoside reverse transcriptase inhibitor (NNRTI) utilized in the treatment of HIV. Low-level viremia (LLW) is a serious clinical condition, and the underlying mechanisms remain incompletely understood. The aim of our study is to analyze and elucidate the resi
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Amale, PN, SA Deshpande, and VR Bora. "Central and Peripheral Analgesic and Anti-inflammatory effect of Plumbagin and Resveratrol: A Preclinical Study." Research Journal of Pharmacy and Technology, September 30, 2023, 4406–14. http://dx.doi.org/10.52711/0974-360x.2023.00720.

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Introduction: Millions of people are suffering from pain worldwide and current therapy provides its symptomatic relief with experience of some adverse effects. The plant nathoquinone-Plumbagin (PL) obtained from plumbago plants and a phytolexin-Resveratrol (RSV) from the skin of berries and grapes being a pleiotropic phytoconstituents have therapeutic potential to reduce experimentally induced pain and inflammation. We designed this preclinical study to evaluate the analgesic and anti-inflammatory effect of PL and RSV. Methods: Neuropathic pain (NP) was induced using chronic constriction injur
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Das, Satarupa, Dr Neeta Shweta Kerketta, and Jayanta Sinha. "An In Silico Comparative Study of Eleven Wasp Venom Allergens: An Arena for Therapeutic Approach." Journal Of Advanced Zoology 45, no. 6 (2024). http://dx.doi.org/10.53555/jaz.v45i6.5035.

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Peptide toxins in animals as part of the chemical arsenal for predation and/or protection, and they can also safeguard the host from pathogenic infections. Insects including the hymenopterans generate a battery of toxic bactericidal or bacteriostatic molecules which are small multifunctional, linear peptides that cause pain, have antimicrobial effects, and inflammatory processes . The toxins under the experiment are active against gram-positive, gram-negative bacteria and fungi. The present in silico study aims to predict the physicochemical attributes like molecular weight, theoretical pI, am
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Mehra, Anuradha, Amit Mittal, and Prakhar Kumar Vishwakarma. "Prediction of Protein-Drug Interactions, Pharmacophore Modeling, and Toxicokinetics of Novel Leads for Type 2 Diabetes Treatment." Current Drug Metabolism 25 (August 6, 2024). http://dx.doi.org/10.2174/0113892002321919240801065905.

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Background: Small heterocyclic compounds have been crucial in pioneering advances in type 2 diabetes treatment. There has been a dramatic increase in the pharmacological development of novel heterocyclic derivatives aimed at stimulating the activation of Glucokinase (GK). A pharmaceutical intervention for diabetes is increasingly targeting GK as a legitimate target. Diabetes type 2 compromises Glucokinase's function, an enzyme vital for maintaining the balance of blood glucose levels. Medicinal substances strategically positioned to improve type 2 diabetes management are used to stimulate the
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Samotrueva, M., A. Starikova, N. Zolotareva та ін. "COMPUTER SIMULATION OF THE PROCESSES COMPLEXATION BETWEEN NEW DERIVATIVES OF QUINAZOLINE-4(3H)-ONE, QUINAZOLINE-2,4(1H,3H)-DIONE AND CYTOCHROME P-450 STEROL-7Α-HYDROXYLASE(CYP27A1) WHEN STUDYING THEIR ANTIMICROBIAL EFFECTS AGAINST KLEB.PNEUMONIAE". Problems of Biological, Medical and Pharmaceutical Chemistry, 14 травня 2025, 3–11. https://doi.org/10.29296/25877313-2025-04-01.

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Introduction. Multi-resistance of Klebsiella pneumoniae to known antimicrobial agents determines the need for urgent development of new drugs ex-hibiting an antibacterial effect. Compounds used in the treatment of non-infectious pathologies, affecting various protein targets and realizing the "anti-microbial potential", seem promising in the search for new derivatives. Of particular interest is the predicted high probability of inhibition of sterol-27-hydroxylase cytochrome P-450 (CYP27A1) by new derivatives of quinazoline-4(3H)-one and quinazoline-2,4(1H,3H)-dione with the possibility of prev
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31

Udris, Linards. "Types of Media Outlets (Formats and Genre)." DOCA - Database of Variables for Content Analysis, May 30, 2024. http://dx.doi.org/10.34778/2zw.

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“Types of media outlets”, often referred to as “media type” or “medium type”, is a variable that is widely used for content analyses of news media. The variable indicates which media outlets share certain characteristics. Grouping media outlets to media types ultimately helps reveal patterns and implications beyond the individual case of a specific outlet. Field of application/Theoretical foundation: The variable can be used for content analyses of print, broadcast or online media. It takes the form of a formal variable, with an underlying theoretical construct. As such, it provides important
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