Development of an efficient protocol for the synthesis and molecular docking studies of Pyrimidine containing 1, 2, 4‐triazolo[3, 4‐b]‐1, 3, 4‐thiadiazol‐3‐yl) thio)‐1‐phenylethanone derivatives as promising anticancer agents. Issue 2 (17th April 2022)

• Record Type: Journal Article
• Authors: Marupati, Siddhartha; Kasula, Susmitha; Satheesh, B; Bireddy, Srinivasa Reddy; Eppakayala, Laxminarayana
• Is Part Of: Vietnam journal of chemistry. Volume 60:Issue 2(2022)
• Page Start: 169
• Page End: 182
• Publication Date: 2022-04-17
• Subjects: Pyrimidine -- triazole -- thiadiazol -- POCl3 -- spectral analysis -- docking studies -- DHFR; Chemistry -- Periodicals; 540
• DOI: 10.1002/vjch.202100102
• Languages: English
• ISSNs: 0866-7144

Abstract

Abstract: Pyrimidine containing 1, 2, 4‐triazolo[3, 4‐ b ]‐1, 3, 4‐thiadiazol‐3‐yl)thio)‐1‐phenylethanone derivatives shows superior biological activity. In this view, we synthesized a combination of Pyrimidine and triazolo thiadiazole. The target compounds (4a‐o ) were synthesized using 5‐methylpyrimidine‐2‐carboxylic acid (1 ), 4‐amino‐4 H ‐1, 2, 4‐triazole‐3, 5‐dithiol (2 ) as starting materials. The prepared compounds were analyzed by spectral analysis and docking studies were carried out into the active site of enzyme dihydrofolate reductase (DHFR), [PDB ID: 3NU0]) using Flare GUI software. The docking outcome revealed that these derivatives have good LFdG score ranging from‐8.0 to ‐10.53 kcal/mol. According to the most recent research, they could be even better to make them even more effective against cancer.