Review of Clinical Pharmacology and Pharmacokinetics – International Edition 38(2): 161-173, doi: 10.61873/DAQO3640
In silico study of five new sulfonamide derivatives bearing a thiazolidine-4-one moiety: targeting carbonic anhydrase IX
zahraa falah naji‡, Noor H. Naser§‡ Department of Pharmaceutical Chemistry, College of Pharmacy, University of Kufa, Najaf, Iraq§ Department of Pharmaceutical Chemistry, College of Pharmacy, Al-Zahraa University for Women, Karbala, Iraq
© zahraa naji, Noor Naser. This is an open access article distributed under the terms of the Creative Commons Attribution License (CC BY 4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited. Citation:
naji zahraafalah, Naser NH (2024) In silico study of five new sulfonamide derivatives bearing a thiazolidine-4-one moiety: targeting carbonic anhydrase IX. Review of Clinical Pharmacology and Pharmacokinetics – International Edition 38(2): 161-173. https://doi.org/10.61873/DAQO3640 |  |
Abstract
Molecular docking simulations were utilized to determine the binding affinities of five compounds produced. These compounds were IVa, IVb, IVc, IVd, and IVe. Chemicals derived from thiazolidin-4-one were designed to target cancer and human carbonic anhydrase IX (PDB code: 4M2V). These chemicals were designed to target humans. Our detailed sketching of the structure of the molecules was accomplished with the help of Chem Draw Ultra 12.0. To validate the compounds produced, the S. score and Rmsd values of the compounds were examined using the Molecular Operating Environment program. In contrast to acetazolamide, the proteins of the synthesized compounds had considerable binding affinities with the receptor active pocket, which suggested potential activity against cancer.
Keywords
in silico , Ccancer, sulfanilamide derivatives, thiazolidinone moiety, carbonic anhydrase