Repurposing of DrugBank small molecules against Dengue virus capsid protein: an in silico study

Structure prediction and drug screening targeting monkeypox virus polymerase and surface proteins

This work establishes AI‑driven structure prediction as a useful tool for identifying preliminary binding compounds for monkeypox virus infection, and provides a framework for rapid drug screening against emerging viral threats.

Integrated computational approaches for identifying and evaluating phytochemical inhibitors against HCV NS3/4A protease

Structure-Based Drug Repurposing of Some Broad-Spectrum Antiviral Drugs Against the ZIKV NS2B-NS3 Protease

A structure-based computational drug repurposing strategy was employed to identify potential inhibitors of the ZIKV NS2B–NS3 protease and suggested acceptable drug-likeness and pharmacokinetic properties for Cpd 6 and other ligands and therefore, these findings are expected to provide valuable structural and dynamic in...

In silico investigation and identification of potential phytocompounds targeting dengue virus NS5 methyltransferase

Computational discovery of novel human rhinovirus 3 C protease inhibitors: molecular docking, dynamic simulations, free energy landscape, MMPBSA and ADMET analysis

Docking analysis identified two lead compounds that favorably occupied the catalytic pocket and formed stabilizing interactions with key residues, including His40, Glu71, and Cys147, in comparison with the reference inhibitor rupintrivir as promising non-covalent HRV 3Cpro inhibitor candidates for further experimental...

Repurposing FDA‐Approved Antiviral Drugs Against Human Metapneumovirus Fusion Protein: Integrated Docking, Molecular Dynamics, and Quantum Chemical Insights

Integrated computational analyses consistently prioritize Remdesivir and Peramivir as promising candidates for HMPV drug repurposing, providing a robust framework for future experimental validation and antiviral drug discovery.