Natural Compounds or Their Derivatives against Breast Cancer: A Computational Study. (5th July 2022)

• Record Type: Journal Article
• Authors: Hossain, Rajib; Ray, Pranta; Sarkar, Chandan; Islam, Md. Shahazul; Khan, Rasel Ahmed; Khalipha, Abul Bashar Ripon; Islam, Muhammad Torequl; Cho, William C.; Martorell, Miquel; Sharifi-Rad, Javad; Butnariu, Monica; Umbetova, Almagul; Calina, Daniela
• Other Names: Nazim Mohammad Academic Editor.
• Is Part Of: BioMed research international. Volume 2022(2022)
• Publication Date: 2022-07-05
• Subjects: Medicine -- Periodicals; Biology -- Periodicals; Biotechnology -- Periodicals; Life sciences -- Periodicals; 610.5
• DOI: 10.1155/2022/5886269
• Languages: English
• ISSNs: 2314-6133

Abstract

Abstract : Background . Breast cancer is one of the most common types of cancer diagnosed and the second leading cause of death among women. Breast cancer susceptibility proteins of type 1 and 2 are human tumor suppressor genes. Genetic variations/mutations in these two genes lead to overexpression of human breast tumor suppressor genes (e.g., BRCA1, BRCA2), which triggers uncontrolled duplication of cells in humans. In addition, multidrug resistance protein 1 (MDR1), an important cell membrane protein that pumps many foreign substances from cells, is also responsible for developing resistance to cancer chemotherapy. Aim of the Study . The aim of this study was to analyze some natural compounds or their derivatives as part of the development of strong inhibitors for breast cancer. Methodology . Molecular docking studies were performed using compounds known in the literature to be effective against BRCA1 and BRCA2 and MDR1, with positive control being 5-fluorouracil, an antineoplastic drug as a positive control. Results . The binding affinity of the compounds was analyzed, and it was observed that they had a better binding affinity for the target proteins than the standard drug 5-fluorouracil. Among the compounds analyzed, α -hederin, andrographolide, apigenin, asiatic acid, auricular acid, sinularin, curcumin, citrinin, hispolon, nerol, phytol, retinol palmitate, and sclareol showed the best binding affinity energy to the BRCA1, BRCA2, and MDR1 proteins, respectively. Conclusions . α -Hederin, andrographolide, apigenin, asiatic acid, auricular acid, hispolon, sclareol, curcumin, citrinin, and sinularin or their derivatives can be a good source of anticancer agents in breast cancer.