Abstract
Computational simulation of five new naproxen analogues bearing 1,2,4-triazole moiety was carried out to evaluate their binding affinities and target the ovarian cancer cells where the topoisomerase I enzyme has been over-expressed. This enzyme was obtained from (PDB code:1K4T). The chemical structure of the molecules was accurately drawn using ChemDraw Professional 12.0 software. The affinity of the designed analogues was checked using Molecular Operating Environment software by calculating the S score and Rmsd. The designed analogues showed good binding interactions with the receptor active site and had a promising activity with these proteins. Va, Vd, Ve yielded the highest S scores.
