Screening of potential ligands from the ZINC database with RAC1B using molecular docking and dynamics simulation analysis

利用分子对接和动力学模拟分析,从 ZINC 数据库中筛选 RAC1B 的潜在配体

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Abstract

Breast cancer remains the most frequently diagnosed cancer among women worldwide. Therefore, it is of interest to document the Screening for potential ligands from the ZINC database with RAC1B using molecular docking and dynamics simulation analysis. Data shows the optimal binding of five lead compounds ZINC5277811, ZINC16485670, ZINC20530618, ZINC29990274, and ZINC3528881 with RAC1B for further consideration.

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