相关实验视频

Updated: Jul 28, 2025

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
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Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

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对选择性和非选择性NSAIDs对酶环氧化酶-2的比较结构研究,通过与后动态MM-GBSA和e-pharmacophores映射相关的实时分子动态

Shabir Ahmad Ganai1, Sundararaj Rajamanikandan2,3, Basit Amin Shah4

  • 1Research Centre for Residue and Quality Analysis, FoH, SKUAST-Kashmir, Shalimar, Srinagar, 190025, Jammu & Kashmir, India. shabir.muntazir82@gmail.com.

Journal of molecular modeling
|May 31, 2023
PubMed
概括

选择性循环氧化酶-2 (COX-2) 抑制剂,如赛莱科西布,比非选择性抑制剂,如阿司匹林更有效地结合,这是由于增强的互补特性,而不是差异稳定性.

关键词:
亚司匹林是一种阿司匹林.在COX-2中,COX-2是最常见的.切莱科克西布 (Celecoxib) 是一种药物.分子动力学分子动力学尼弗鲁姆酸是一种尼弗鲁姆酸.在Rg分数; 后的MD-MMGBSA.这就是SASASA.盐酸盐酸盐的使用方法在e-pharmacophores的方法.

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