Year: 2022
Type: article
Abstract: This work aimed to conduct docking and novel antihypertensive agents having three moieties of different mechanisms of action; one of which is NO donor, which is reported to possess vasodilator activity and thiazolidine-4-one is reported to possess antiarrhythmic activity. These two moieties were clubbed through β-blocking moiety. 9 derivatives of general formula 2-(4-(2-hydroxy -3-(4-oxo-2-phenylimino) thizolidin-3-yl) phenyl)-2-oxoethyl nitrate were selected. Schrodinger was used to perform molecular docking using Maestro Glide. All compounds were constructed using Maestro build panels and then optimized for lower energy conformers using Ligprep (Schrodinger, LLC). With the help of protein preparation wizards, the protein X-ray crystal structure (PDB ID:6M7H) was obtained from the protein data bank and made docking-ready. When compared to amlodipine, SD7, SD3, SD9, SD4, and SD8 show good binding patterns and good scores. Of all the molecules, SD7 has the highest docking score of -9.177 kcal mol−1.
Language: English
Subfield: Drug Discovery
Domain: Life Sciences
Open Access status: diamond
Funder: Savitribai Phule Pune University
OpenAlex ID: W4392526554