青蒿素衍生物作为抗结核分枝杆菌的潜在候选药物：分子对接、MD 模拟、PCA、MM/GBSA 和 ADMET 分析的启示

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-05-02 DOI:10.1080/08927022.2024.2346525

Rajesh Maharjan, Kalpana Gyawali, Arjun Acharya, Madan Khanal, Madhav Prasad Ghimire, Tika Ram Lamichhane

引用次数: 0

摘要

结核病是最古老、最可怕的传染病之一，主要由结核分枝杆菌（Mtb）引起。磷酸烯醇丙酮酸羧激酶（Pck）是一种...

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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Artemisinin derivatives as potential drug candidates against Mycobacterium tuberculosis: insights from molecular docking, MD simulations, PCA, MM/GBSA and ADMET analysis

Tuberculosis, one of the most ancient and formidable infectious diseases, primarily arises from the pathogenic bacterium Mycobacterium tuberculosis (Mtb). Phosphoenolpyruvate carboxykinase (Pck), a...

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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.