Computational Examination of Curcumin Derivatives as Promising Inhibitors for BRCA1 and BRCA2 Proteins in Breast Cancer Treatment

Srisai Inampudi

doi:10.37591/rrjocb.v12i3.3370

Abstract

Objective: Breast cancer is a major problem for global health and one of the most popular and dangerous diseases. Data from the National Cancer Registry Program (NCRP) of the National Center for Disease Informatics and Research (NCDIR), an arm of the Indian Council of Medical Research (ICMR) in Bangalore, India, shows that an estimated 1,461,427 new cancer cases will occur… Conditions in India by 2022. Among these conditions, breast cancer in men and breast cancer in women emerged as the most common types of cancer. The present analysis demonstrates the discovery of new drugs by selecting BRCA1(1JNX) and BRCA2(1N0W) targets for molecular docking with derivatives of the medicinal plant Curcuma longa. This study investigates the pharmacological properties of the drug and examines its therapeutic potential. Methods: In this study, computational methods were used to evaluate the inhibitory potential of different plants against BRCA1 and BRCA2 target proteins. Perform protein molecular docking using a variety of tools, including IMPAAT, PubChem, PDB, ADME, ADMETlab 2.0, Pyrx, BIOVIA Discovery Studio Visualizer, PDB sum, and EMBL pep window. Result: Docking results showed that the selected ligand had the best affinity for BRCA1 and BRCA2 proteins. Conclusion: The ligands found in this study can be used in the future to study their effectiveness as anti-cancer drugs. In addition, in vitro and in vivo studies can be conducted to evaluate the inhibitory potential of these ligands and to develop new anti-cancer drugs.

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