MODIFIED D-GLUCOFURANOSE COMPUTATIONALLY SCREENING FOR INHIBITOR OF BREAST CANCER AND TRIPLE BREAST CANCER: CHEMICAL DESCRIPTOR, MOLECULAR DOCKING, MOLECULAR DYNAMICS AND QSAR

Journal of The Chilean Chemical Society

article

Ajoy Kumer¹  Unesco Chakma²  Akhel Chandro³  Debashis Howlader²  Shopnil Akash⁴  Eleas Kobir⁵  Tomal Hossain²  Mohammed M. Matin⁶ 

[1] Laboratory of Computational Research for Drug Design and Material Science, Department of Chemistry, European University of Bangladesh;Department of Electrical and Electronics Engineering, European University of Bangladesh;Faculty of Animal Science & Veterinary Medicine, Department of Poultry Science, Sher-e-Bangla Agricultural University;Department of Pharmacy, Daffodil International University;Department of Pharmacy, Atish Dipankar University of Science & Technology;Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong

关键词: Triple-negative breast cancer;    Breast cancer;    DFT;    HOMO-LUMO;    Docking;    Molecular dynamics;    and ADMET;   

DOI  :  10.4067/S0717-97072022000305623

学科分类：化学（综合）

来源: Sociedad Chilena de Quimica

【 摘 要 】

Drug discovery and the process of new drug design have been formulated much easier in the past two decades by introducing, proliferation of combined physical, biochemical process from computing capabilities and computational approaches. Since the breast cancer is one of the life-threatening problems globally, no effective prescription is still now invented or not available in the market or medical treatment. Although the few number of drugs is just touched on the market, the remedy has consisted of severe side effects and low efficiency. Regarding that fact, the D-glucofuranose and its derivatives have been designed by the quantum calculation, molecular docking, ADMET and SAR analysis. For molecular docking, the cancer protease (3hb5) and triple-negative breast cancer protease (4pv5) are selected for study whereas the binding affinity of cancer protease (3hb5) is found at ranging from -6.20 to -10.40 kcal/mol, and it is slightly lower than triple-negative breast cancer protease (4pv5). Next, the molecular dynamic has performed to make the validation of docking complex. In our forthcoming study, it has shown that the 03, 05, and 08 compounds could be considered the potential drug comparison with standard drug. These three drugs completed all the criteria, including high binding energy, non-toxic, non-carcinogenic, and highly soluble in biological system.

【 授权许可】

Unknown