Computational discovery of DENV-3 RdRp allosteric inhibitors: biological evaluation and mechanistic studies.

Identification of Potential SARS-CoV-2 Main Protease (MPro) Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Approaches

The findings suggest that Lig-1, followed by Lig-3, may serve as promising computational lead compounds targeting SARS-CoV-2 MPro, representing promising candidates for further experimental validation.

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

The conserved hydrophobic pocket at the dimer interface of the dengue capsid protein is explored as a novel target for antiviral intervention and repurposing of small molecules as anti-dengue therapeutics is proposed.

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

A combination of MD-derived pharmacophores and structure-based strategy identifies dual allosteric inhibitors of NS2B-NS3 proteases in Zika and West Nile viruses.

This integrated computer-aided drug design (CADD) strategy demonstrates the power of dynamic, structure-based pharmacophores to uncover novel allosteric inhibitors and accelerate antiviral drug repurposing.

Structural and energetics insights into high-affinity inhibitors binding to human metapneumovirus nucleocapsid protein: A one-microsecond molecular dynamics simulation study

Human metapneumovirus (HMPV) is a major cause of acute respiratory infections, especially among children and immunocompromised patients, but until now, no antiviral therapy has been approved. Nucleocapsid (N) protein, an ultra-conserved protein critical to the encapsidation of RNA and replication, is an attractive anti...

Computational Analysis of Peptide Binding on Dengue-Associated Host Proteins POLR2A and Elongin C: Network Pharmacology, Molecular Docking, and Dynamics Simulation Insights

A protein-protein interaction network from the genes associated with the dengue infection was constructed and proteins were ranked by the topological centrality to identify hub regulators and validated POLR2A and ELOC as hub genes in the transcriptional regulation network associated with dengue.