Targeting MurB from Helicobacter pylori: insights from virtual screening, molecular docking and molecular dynamics simulation

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-02-28 DOI:10.1080/08927022.2024.2316818

Abhishek Sharma, Amit Kumar Singh, Jayaraman Muthukumaran, Monika Jain

引用次数: 0

Abstract

Helicobacter pylori is a gram-negative, helical-shaped bacteria found in the mucus lining of the stomach of humans responsible for causing sores or an ulcer. H. pylori is becoming a multi-drug resi...

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幽门螺杆菌 MurB 靶标：虚拟筛选、分子对接和分子动力学模拟的启示

幽门螺杆菌是一种革兰氏阴性螺旋形细菌，存在于人类胃黏膜中，可导致溃疡或溃疡。幽门螺杆菌正成为一种可耐受多种药物的...

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

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.