Title

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

Authors

Kajal Verma & Lakshmi Pillai*

Affiliation

Institute of Sciences, SAGE University, Indore, Madhya Pradesh, India; *Corresponding author

Email

Kajal Verma - E-mail: kajalverma28095@gmail.com
Lakshmi Pillai - E-mail: lakshpillai1@gmail.com, drlaxmi.pillai@sageuniversity.in; Phone: +91 7693092705

Article Type

Research Article

Date

Received November 15, 2025; Revised December 15, 2025; Accepted December 15, 2025, Published December 15, 2025

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.

Keywords

Breast cancer, RAC1B, pharmacophore modelling, molecular docking, molecular dynamics simulation, ADME

Citation

Verma & Pillai, Bioinformation 21(12): 4379-4387 (2025)

Edited by

P Kangueane

ISSN

0973-2063

Publisher

Biomedical Informatics

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.