JOURNAL OF CHILEAN CHEMICAL SOCIETY

Vol 67 No 3 (2022): Journal of the Chilean Chemical Society
Original Research Papers

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

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  • Ajoy Kumer,
  • Unesco Chakma,
  • Akhel Chandro,
  • Debashis Howlader,
  • Shopnil Akash,
  • Md. Eleas Kobir,
  • Tomal Hossain,
  • Mohammed M. Matin
Ajoy Kumer
European University of Bangladesh, Gabloti, Dhaka-1212, Bangladesh
Unesco Chakma
Department of Electrical and Electronics Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh
Akhel Chandro
Faculty of Animal Science & Veterinary Medicine, Department of Poultry Science, Sher-e-Bangla Agricultural University, Dhaka, Bangladesh
Debashis Howlader
Department of Electrical and Electronics Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh
Shopnil Akash
Department of Pharmacy, Daffodil International University, Sukrabad, Dhaka-1207, Bangladesh
Md. Eleas Kobir
Department of Pharmacy, Atish Dipankar University of Science & Technology, Uttara, Dhaka-1230, Bangladesh
Tomal Hossain
Department of Electrical and Electronics Engineering, European University of Bangladesh, Gabtoli, Dhaka-1216, Bangladesh
Mohammed M. Matin
Bioorganic and Medicinal Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Chittagong, Chittagong, 4331, Bangladesh
Published September 2, 2022
Keywords
  • Triple-negative breast cancer,,
  • Breast cancer,
  • DFT, HOMO -LUMO,
  • Molecular dynamic,,
  • Docking,,
  • and ADMET
    • ...More
    Less
How to Cite
Kumer, A., Chakma, U., Chandro, A., Howlader, D., Akash, S., Kobir, M. E., Hossain, T., & Matin, M. M. (2022). 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, 67(3), 5623-5635. Retrieved from https://www.jcchems.com/index.php/JCCHEMS/article/view/2018

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Abstract

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

 

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