Discovery of potential 1,2,4-triazole derivatives as aromatase inhibitors for breast cancer: pharmacophore modelling, virtual screening, docking, ADMET and MD simulation

IF 1.9 4区化学 Q4 CHEMISTRY, PHYSICAL

Molecular Simulation Pub Date : 2024-08-21 DOI:10.1080/08927022.2024.2390950

Chandni Pathak, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy, Uma D. Kabra

引用次数: 0

Abstract

Hormone receptor (HR)-positive breast cancer represents tumours that express estrogen and/or progesterone enzymes, which play a crucial role in the growth and proliferation of breast cancer cells. ...

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发现潜在的 1,2,4-三唑衍生物作为乳腺癌芳香化酶抑制剂：药效学建模、虚拟筛选、对接、ADMET 和 MD 模拟

激素受体（HR）阳性乳腺癌是指表达雌激素和/或孕激素酶的肿瘤，这些酶在乳腺癌细胞的生长和增殖过程中起着至关重要的作用。...

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.