Jul 2026
Computational discovery of DENV-3 RdRp allosteric inhibitors: biological evaluation and mechanistic studies.
A similarity-guided virtual screening approach to the Maybridge compound library is employed by combining molecular docking and molecular dynamics simulations with binding free energy calculations to identify and prioritize candidate allosteric site inhibitors for DENV-3 RdRp.
Gokul Krishnan Nagendran, Swati Fageria, Divya Bhatt et al.
· Molecular diversity · 0 citations