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Exploring Lead-Like Molecules of Traditional Chinese Medicine for Treatment Quest against Aliarcobacter butzleri: In Silico Toxicity Assessment, Dynamics Simulation, and Pharmacokinetic Profiling

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Developing phytocompound-based new drugs against multi-drug-resistant Staphylococcus aureus

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Exploring Plant-Derived Bioactive Compounds in Olea Europaea L. Leaves as Potent Inhibitors of PTP-1B Using an In silico Approach

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Cyclohexane-1,3-dione Derivatives as Future Therapeutic Agents for NSCLC: QSAR Modeling, In Silico ADME-Tox Properties, and Structure-Based Drug Designing Approach

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Multi‐Target Approach for Drug‐Resistant Epilepsy: An In Silico Exploration of Promising Phytochemicals

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Benzothiazole derivatives as p53-MDM2 inhibitors: in-silico design, ADMET predictions, molecular docking, MM-GBSA Assay, MD simulations studies

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Amebicidal and Antiadhesion Activities of Knema retusa Extract Against Acanthamoeba triangularis T4 Genotype on Contact Lenses and Modeling Simulation of Its Main Compound, E2N, Against Acanthamoeba Beta‐Tubulin

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Design, Synthesis, and Evaluation of EA-Sulfonamides and Indazole-Sulfonamides as Promising Anticancer Agents: Molecular Docking, ADME Prediction, and Molecular Dynamics Simulations

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Structural modifications to pregnane neurosteroids alter inhibition of LPS/Lipid A binding at the MD-2 activation site within the TLR4 signaling complex

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Insilico evaluation on potential Mt-Sp1/matriptase inhibitors data: DFT and molecular modelling approaches

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6-hydroxy-3-succinoylsemialdehyde-pyridine as a potential inhibitor of schizophrenia-associated enzyme

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New Carbothioamide and Carboxamide Derivatives of 3-Phenoxybenzoic Acid as Potent VEGFR-2 Inhibitors: Synthesis, Molecular Docking, and Cytotoxicity Assessment

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Structural analysis and evaluation of natural compounds for thrombotic disorder management: ADMET profiling, docking, dynamics, and post-dynamic assessment

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High-Precision Multistage Molecular Dynamics Simulations and Quantum Mechanics Investigation of Adsorption Mechanisms of Cerium-Based H3BTC MOF (Ce-H3BTC-MOF) on Pristine and Functionalized Carbon Nanotubes

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Harnessing Nature: Computational and Experimental Insights Into Ipomoea obscura Metabolites for Bladder Cancer Therapy

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Integrated metabolomic analysis and molecular docking: Unveiling the potential of Nephrolepis exaltata (L.) Schott phytocompounds for mosquito control via glutathione-S-transferase targeting

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Selective silver (I)-catalyzed four-component gram-scale synthesis of novel 1,4-disubstituted 1,2,3-triazole-sulfonamides under heterogeneous catalysis and microwave irradiation in water

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Exploring the Anti‐Inflammatory Potential of a Steroid from Antarctic Lichen Umbilicaria antarctica (L.) Ach.: In Vitro, In Vivo Zebrafish Assay, and In Silico Studies

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Discovery of selective mPGES-1 inhibitors through pharmacophore modeling, molecular docking, and quantum chemical analysis

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Peptide-ligand conjugate based immunotherapeutic approach for targeted dismissal of non-structural protein 1 of dengue virus: A novel therapeutic solution for mild and severe dengue infections

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Computational targeting of iron uptake proteins in Covid-19 induced mucormycosis to identify inhibitors via molecular dynamics, molecular mechanics and density function theory studies

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Molecular exploration of natural and synthetic compounds databases for promising hypoxia inducible factor (HIF) Prolyl-4- hydroxylase domain (PHD) inhibitors using molecular simulation and free energy calculations

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