Abstract

A new series of thieno[2,3-b]pyridine-2-carbohydrazide, 2,3 dihydropyrido[3′,2′:4,5]-thieno[3,2-d]pyrimidin-4(1H)-one, thieno[2,3-b]pyridin-2 yl)(3,5-substituted-1H-pyrazol-1-yl)methanone, tetrazolopyrimidine, and triazolopyrimdine derivatives have been synthesized. Molecular docking studies were performed on the most active compounds against the aspartic protease from Candida albicnas (1ZAP) and gram-negative (Salmonella typhimurium) binding protein (3ZQB) revealed the potential binding mode of the ligands to the site of the appropriate targets. To determine the direction of the reaction, compounds (19a) and (20a) were subjected to a computational study. Computational investigations are in complete agreement with experimental findings. Moreover, the selected newly synthesized products were evaluated for their antimicrobial activity.

摘要

噻吩并[2,3- b ]吡啶-2-碳酰肼、2,3 二氢吡啶并[3′,2′:4,5]-噻吩并[3,2- d ]pyrimidin-4( 1H )-one的新系列, thieno[2,3- b ]pyridin-2 yl)(3,5-substituted- 1H -pyrazol-1-yl)methanone, tetrazolopyrimidine, and triazolopyrimdine derivatives have been synthesed. 对来自白色念珠菌(1ZAP) 的天冬氨酸蛋白酶和革兰氏阴性（鼠伤寒沙门氏菌）结合蛋白 (3ZQB) 的最具活性的化合物进行了分子对接研究，揭示了配体与适当靶位点的潜在结合模式。为了确定反应的方向，化合物 ( 19a ) 和 ( 20a) 进行了计算研究。计算调查与实验结果完全一致。此外，对选定的新合成产品的抗菌活性进行了评估。