Natural Compounds or Their Derivatives against Breast Cancer: A Computational Study
Hossain R. Ray P. Sarkar C. Islam M.S. Khan R.A. Khalipha A.B.R. Islam M.T. Cho W.C. Martorell M. Sharifi-Rad J. Butnariu M. Umbetova A. Calina D.
2022Hindawi Limited
BioMed Research International
2022#2022
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.
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Department of Pharmacy, Life Science Faculty, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj, 8100, Bangladesh
Department of Biomedical Engineering, Huazhong University of Science and Technology, Wuhan, China
Pharmacy Discipline, Life Science School, Khulna University, Khulna, 9280, Bangladesh
Department of Clinical Oncology, Queen Elizabeth Hospital, 30 Gascoigne Road, Hong Kong, 999077, Hong Kong
Department of Nutrition and Dietetics, Faculty of Pharmacy, Centre for Healthy Living, University of Concepción, Concepción, 4070386, Chile
Facultad de Medicina, Universidad Del Azuay, Cuenca, Ecuador
Banats Univ. of Agric. Sciences and Veterinary Medicine King Michael i of Romaniafrom Timisoara, Romania
Faculty of Chemistry and Chemical Technology, Al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
Department of Clinical Pharmacy, University of Medicine and Pharmacy of Craiova, Craiova, 200349, Romania
Department of Pharmacy
Department of Biomedical Engineering
Pharmacy Discipline
Department of Clinical Oncology
Department of Nutrition and Dietetics
Facultad de Medicina
Banats Univ. of Agric. Sciences and Veterinary Medicine King Michael i of Romaniafrom Timisoara
Faculty of Chemistry and Chemical Technology
Department of Clinical Pharmacy
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