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Computational study of new NSAIDs analogues bearing triazole moiety with promising anticancer activity | ||
| Al-Zahraa Journal for Health and Medical Sciences | ||
| Volume 2, Issue 2, June 2024, Pages 12-24 PDF (1.49 M) | ||
| Document Type: Research Article | ||
| Authors | ||
| asmaa abdelaziz Abdelaziz Mohamed* 1; noor Aldabagh2 | ||
| 1pharmaceutics department, College of Pharmacy, Al-Zahraa University for women, Karbala, Iraq | ||
| 2Alzahraa university for women/ College of pharmacy/ Pharmaceutical chemistry/ Karbala/ Iraq. | ||
| 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. | ||
| Keywords | ||
| In silico; triazole; naproxen analogues; anticancer; MOE; topoisomerase; NSAIDs | ||
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