Title
Molecular docking analysis of breast cancer target RAC1B with ligands
Authors
Kajal Verma & Lakshmi Pillai*
Affiliation
Institute of Sciences, SAGE University, Indore Madhya Pradesh, India 452020; *Corresponding author
Kajal Verma - E - mail: kajalverma28095@gmail.com; Phone: +91 7415762880
Lakshmi Pillai - E- mail: drlaxmi.pillai@sageuniversity.in; Phone: +91 7693092705
Article Type
Research Article
Date
Received October 1, 2024; Revised November 5, 2024; Accepted November 5, 2024, Published November 5, 2024
Abstract
Breast cancer is a malignant neoplasm that arises from the breast tissue, and the best chemotherapy preventive approach is to identify potent inhibitors. In this study, focusing on the Rac1b protein may be an effective approach to developing drug alternatives to treat breast cancer, and we have employed structure-based drug design with the available drugs. Afterwards, molecular docking was used to identify novel inhibitors, and in order to compute the drug likeness and medicinal chemistry, the best-docked complex was put through ADMET studies followed by molecular dynamics simulations to check the stability of the protein-ligand complex using RMSD, RMSF and protein-ligand interactions. Therefore, it is of interest to report the molecular docking analysis of breast cancer target RAC1B with ligands. Here, data shows that the therapeutic compounds that were evaluated showed greater stability in comparison to the reported compounds, EHop-016 and has found promising medication possibilities for breast cancer that target Rac1b.
Keywords
Structure based drug design, breast cancer, RAC1B, molecular docking, ADMET, molecular dynamics simulation
Citation
Verma & Pillai, Bioinformation 20(11): 1467-1478 (2024)
Edited by
P Kangueane
ISSN
0973-2063
Publisher
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.
