Aug 2026· Journal of Pharmaceutical Innovation· Vol 22· 0 citations· 72 references
TL;DR
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 insights that would guide future experimental validation and optimization of antiviral inhibitors targeting Zika virus infection.
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.
A. Lupia, Salvatore Nieddu, Laura Demuru et al.· European journal of medicina...· 0 citations
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.
Dwaipayan Chaudhuri, K. Giri· In Silico Pharmacology· 0 citations
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.
Farid Elbamtari, Etibaria Belghalia, Mhamed Elbouhi et al.· Fabad journal of pharmaceuti...· 0 citations
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.
Mohd Yasir Khan, Farah Maarfi, A. Shah et al.· International Journal of Mol...· 0 citations
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.
K. Sousa, A. Barbosa, F. Cardoso et al.· Journal of Molecular Modelin...· 0 citations
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...
