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

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

Starting from the crystal structure of a Zika virus (ZIKV) NS2B-NS3 protease with bound allosteric inhibitor, we generated dynamic pharmacophore models derived from representative molecular dynamics (MD) conformations to capture key interaction patterns. These models guided a pharmacophore-based virtual screening of co...

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

In Silico Evaluation of Selective HDAC6 Inhibitors J27820 and J22352 Against Zika Virus Proteins: Molecular Docking and Dynamics Insights

The results of this study highlight the significant advantages of J27820 and J22352, emphasizing their potential for targeted inhibition and promising opportunities for developing effective antiviral therapies against the Zika virus.

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.

Molecular modeling design of antitrypanosomal pyrazolone derivatives targeting Chagas disease: QSAR, docking, molecular dynamics and free energy calculations

These findings support pyrazolones as antitrypanosomal scaffolds and provide structural hypotheses for future experimental validation against Cz, suggesting that contacts with S2/S3 subsite residues and conformational adaptability may contribute to Cz recognition but do not, alone, explain whole-cell potency.

Ligand‑Based Virtual Screening Discovery of Thienopyrimidinone Derivatives as Allosteric nSMase2 Modulators and Antivirals Against West Nile Virus

Orthoflaviviruses such as West Nile virus (WNV), Zika virus (ZIKV), or dengue virus (DENV) represent a growing global health threat, with millions of annual infections and no approved antiviral therapies. Targeting host pathways represents an alternative antiviral strategy that may overcome limitations associated with...