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

In silico identification of flavonoid inhibitors targeting cholera toxin from Vibrio cholerae: Molecular docking, ADMET profiling, and molecular dynamics simulation.

Findings show that kaempferol is a viable lead compound for cholera toxin suppression and serve as the foundation for future antitoxin medication development and experimental validation.

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.

A multi-level computational analysis identifies Ocimum basilicum phytochemicals as potent inhibitors of the Marburg virus VP40 matrix protein

These findings identify rutin as a natural lead compound against VP40, subject to the pharmacokinetic and docking limitations set out above, and provide a critically validated computational framework for anti-Marburg drug discovery.

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 insights into the inhibitory potential of cyclotides Psyle B and Psyle C against key surface proteins of avian influenza H5N1.

This study explored cyclotide-based drug design against H5N1 using computational approaches and revealed that Psyle B and Psyle C exhibited strong interactions with HA and NA, highlighting Psyle B and Psyle C as promising antiviral leads.

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