基于二维-QSAR、分子对接、动力学和 ADMET 方法的新型苯磺酰基呋喃和吩司他丁衍生物多靶点抗癌抑制剂的室内设计

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL Molecular Simulation Pub Date : 2024-03-13 DOI:10.1080/08927022.2024.2326180

Abdelmadjid Guendouzi, Lotfi Belkhiri, Farah Djelti, Zineddine Mohamed Zendaoui, Houari Brahim, Abdelkrim Guendouzi, Abdelhamid Djekoun, Abdou Boucekkine

引用次数: 0

摘要

通过计算研究了31种苯磺酰呋喃和吩司他丁（1a-j、2a-j、3a-j、4和5）的杂交衍生物系列，这些衍生物是针对四种细胞系（即......）的潜在抗癌抑制剂。

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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In-silico design novel phenylsulfonyl furoxan and phenstatin derivatives as multi-target anti-cancer inhibitors based on 2D-QSAR, molecular docking, dynamics and ADMET approaches

A series of 31 hybrid of phenylsulfonyl furoxan and phenstatin (1a-j, 2a-j, 3a-j, 4 and 5) derivatives, were computationally studied as potential anti-cancer inhibitors against four cell lines, i.e...

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来源期刊

Molecular Simulation 化学-物理：原子、分子和化学物理

CiteScore

3.80

自引率

9.50%

发文量

128

审稿时长

3.1 months

期刊介绍： Molecular Simulation covers all aspects of research related to, or of importance to, molecular modelling and simulation. Molecular Simulation brings together the most significant papers concerned with applications of simulation methods, and original contributions to the development of simulation methodology from biology, biochemistry, chemistry, engineering, materials science, medicine and physics. The aim is to provide a forum in which cross fertilization between application areas, methodologies, disciplines, as well as academic and industrial researchers can take place and new developments can be encouraged. Molecular Simulation is of interest to all researchers using or developing simulation methods based on statistical mechanics/quantum mechanics. This includes molecular dynamics (MD, AIMD), Monte Carlo, ab initio methods related to simulation, multiscale and coarse graining methods.