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

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 Design of a Phytochemical Drug Candidate Targeting Monkeypox Virus D8l and D4r/A20r Complex: An in Silico Study of Pharmacophoreand Molecular Prediction

Findings support further experimental validation by in vitro and in vivo tests as possible choices for treating MPXV and support further experimental validation by in vitro and in vivo tests as possible choices.

In-silico Identification of Cyclic Peptide Inhibitors for A42r Profilin-like Protein from Monkeypox Virus.

The objective of the present study was to identify cyclic peptides CycPept_3468 and CycPept_4348, which showed excellent inhibitory activity against the MPXV A42R profilin-like protein, indicating their potential efficacy as antiviral drugs.

Structure-based multi-pocket virtual screening identifies FDA-approved candidate compounds targeting MPXV thymidylate kinase

The combined multi-pocket consensus screening and dynamic evaluation strategy provides a computational framework for antiviral drug repurposing and suggests that DB11791 may represent a promising TMK-targeting candidate.

Computational prediction of flavonoid inhibitors targeting the infectious bronchitis virus spike protein through integrated virtual screening and molecular dynamics

A structure-based computational approach was employed to identify phytochemical inhibitors targeting the IBV spike protein, highlighting the potential of flavonoid-based phytochemicals as natural inhibitors of IBV spike-mediated viral entry.

Targeting the catalytic ATP-binding site of Japanese Encephalitis Virus RNA-dependent RNA polymerase using integrated structure-based drug discovery.