Current Computer-Aided Drug Design ( IF 1.5 ) Pub Date : 2020-09-30 , DOI: 10.2174/1386207322666190722162100 Bhagwat S Jadhav 1 , Ramesh S Yamgar 2 , Rajesh S Kenny 2 , Suraj N Mali 3 , Hemchandra K Chaudhari 3 , Mustapha C Mandewale 1
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Background: A series of new six thiazolyl-2-amine-based Schiff base derivatives (4a-4f) were synthesized by a sequential multistep reaction starting with Salicylaldehyde.
Methods: All the Schiff base derivatives were screened in-vitro for their antibacterial activity against Mycobacterium tuberculosis (H37RV strain) ATCC No-27294. The synthesized compounds were characterized by FTIR, 1H-NMR, 13C-NMR and Mass spectrometry.
Results: Among the compounds tested, 4c and 4f derivatives exhibited potent antitubercular activity against M. tuberculosis at MIC 6.25 μg/mL.
Conclusion: We extended our study to explore the inhibition mechanism by conducting molecular docking analysis by using Schrodinger’s molecular modeling software. All the newly synthesized compounds were found to be in-silico AMES test non-toxic and non-carcinogens. The good Qikprop’s Absorption, Distribution, Metabolism and Excretion (ADMET) would definitely help the researchers in order to make more potent Anti-TB agents.
中文翻译：
作为有效抗结核剂的 thiazolyl-2h-chromen-2-one 衍生物的合成、计算机内和生物学研究。
背景：一系列新的六种基于噻唑基-2-胺的席夫碱衍生物 (4a-4f) 是通过从水杨醛开始的连续多步反应合成的。
方法：体外筛选所有席夫碱衍生物对结核分枝杆菌（H37RV 菌株）ATCC No-27294 的抗菌活性。合成的化合物通过FTIR、1H-NMR、13C-NMR和质谱进行表征。
结果：在测试的化合物中，4c 和 4f 衍生物在 MIC 6.25 μg/mL 时表现出对结核分枝杆菌的有效抗结核活性。
结论：我们通过使用薛定谔的分子建模软件进行分子对接分析，将我们的研究扩展到探索抑制机制。所有新合成的化合物均经计算机模拟AMES测试无毒无致癌物。好的 Qikprop 的吸收、分布、代谢和排泄 (ADMET) 肯定会帮助研究人员制造更有效的抗结核药物。
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