Synthesis, Characterization and Biological Evaluation of Substituted Pyridine Based Benzo-thiazol Derivatives: In Silico Calculations and ADME Prediction.

IF 1.3 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY
Iram Akbar, Amir Karim, Muhammad Iqbal, Rahime Eshaghi Malekshah, Najeeb Ullah, Yu-Ting Chu, Saqib Ali, Sodio C N Hsu, Muhammad Nawaz Tahir
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引用次数: 0

Abstract

In this study, a series of new condensation products L1-L5 have been synthesized from substituted pyridinecarbaldehydes and 2-aminobenzothiazole and characterized by FTIR, UV-Visible, 1H NMR spectroscopy and ESI-MS analysis. Additionally, compound L1 was structurally characterized through single-crystal X-ray diffraction study exhibiting four crystallographically independent molecules in the asymmetric unit. All the synthesized compounds exhibited antibacterial activity against Gram-negative and Gram-positive bacteria as well as against Candida albicans ATCC 60193 and Candida tropicalis ATCC 13803. All the compounds were optimized by using DFT-D method. Total energy values for compounds were calculated then, the reactivity descriptors were theoretically proven by computing the HOMO and LUMO energies. The prediction of ADME properties indicated that all of the compounds exhibit good drug-likeness and pharmacokinetic properties.

取代吡啶基苯并噻唑衍生物的合成、表征和生物学评价:硅计算和ADME预测。
本研究以取代吡啶缩醛和2-氨基苯并噻唑为原料合成了一系列新的缩合产物L1-L5,并通过FTIR、uv -可见、1H NMR和ESI-MS对其进行了表征。此外,通过单晶x射线衍射研究对化合物L1进行了结构表征,在不对称单元中显示出四个晶体独立的分子。所有合成的化合物均对革兰氏阴性菌和革兰氏阳性菌以及白色念珠菌ATCC 60193和热带念珠菌ATCC 13803具有抗菌活性。采用DFT-D方法对所有化合物进行了优化。然后计算了化合物的总能值,并通过计算HOMO和LUMO能量从理论上证明了反应性描述符。ADME性质预测表明,所有化合物均具有良好的药物相似性和药代动力学性质。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Acta Chimica Slovenica
Acta Chimica Slovenica 化学-化学综合
CiteScore
2.50
自引率
25.00%
发文量
80
审稿时长
1.0 months
期刊介绍: Is an international, peer-reviewed and Open Access journal. It provides a forum for the publication of original scientific research in all fields of chemistry and closely related areas. Reviews, feature, scientific and technical articles, and short communications are welcome.
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