International Journal For Multidisciplinary Research

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Structure Based Multitargeted Molecular Docking Analysis of Selected Proteins against Breast Cancer

Author(s) Ms. Abhay Patel Patel, Prof. Rajesh kumar kushwaha, Dr. Bushra khatoon khatoon, Ms. Shalini Singh Negi
Country India
Abstract In India, cancer represents the second leading cause of death, claiming roughly 0.3 million lives annually. Among the Indian population, the most frequently diagnosed cancers include those of the breast, colon, lung, liver, rectum, and stomach. Experimentally evaluating the potential of compounds as microtubule inhibitors or protein-targeting anticancer agents is often labor-intensive, costly, and dependent on specialized chemicals, cancer cell lines, and animal models. Consequently, employing in silico approaches prior to experimental validation offers significant advantages by reducing time, cost, and resource consumption. Computational modeling serves as an effective tool for predicting potential drug candidates, assessing their binding affinities to target sites, and estimating their metabolism and possible side effects. Molecular docking was performed to assess the binding interactions and affinities of twenty selected natural and synthetic compounds with the Epidermal Growth Factor Receptor (EGFR) (PDB ID: 4WD5), a critical target implicated in breast cancer progression. Using PyRx software, each ligand was docked into the active site of EGFR to predict its potential inhibitory efficacy. The docking conformations were analyzed based on binding affinity (kcal/mol) and RMSD (root mean square deviation) values, with lower binding energies indicating stronger binding interactions A total of 20 compounds were selected for docking analysis based on their reported or potential anticancer properties, particularly against breast cancer. When figuring out the structure and evaluation of a small-molecule ligand-protein interaction in a complex, molecular docking is an effective technique. It is applied to investigate the behavior of molecules when target proteins bind. Also, it offers a wide set of sample options and is a rapid and easy technique to screen huge collections of ligands and targets. It is a technology that is widely used in the search for new drugs. Future research can focus on lead optimization and pharmacological validation to develop these natural compounds into viable therapeutic agents for breast cancer. The integration of virtual screening helps to reduce time, cost, and the risk of failure in the later phases of drug development.
Keywords Molecular Docking, Epidermal Growth Factor Receptor, Abemaciclib, Oxypropanoic acid, Pazopanib,
Field Biology
Published In Volume 7, Issue 6, November-December 2025
Published On 2025-12-03
DOI https://doi.org/10.36948/ijfmr.2025.v07i06.62446
Short DOI https://doi.org/hbdsgg
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E-ISSN 2582-2160
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