Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
Issued Date
2022-09-27
Resource Type
eISSN
22352988
Scopus ID
2-s2.0-85139497165
Pubmed ID
36237438
Journal Title
Frontiers in Cellular and Infection Microbiology
Volume
12
Rights Holder(s)
SCOPUS
Bibliographic Citation
Frontiers in Cellular and Infection Microbiology Vol.12 (2022)
Suggested Citation
Akash S., Kumer A., Rahman M.M., Emran T.B., Sharma R., Singla R.K., Alhumaydhi F.A., Khandaker M.U., Park M.N., Idris A.M., Wilairatana P., Kim B. Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach. Frontiers in Cellular and Infection Microbiology Vol.12 (2022). doi:10.3389/fcimb.2022.952297 Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/84906
Title
Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
Author's Affiliation
Faculty of Tropical Medicine, Mahidol University
Sunway University
Lovely Professional University
West China School of Medicine/West China Hospital of Sichuan University
Banaras Hindu University, Institute of Medical Sciences
King Khalid University
Daffodil International University
Al Qassim University
Kyung Hee University
BGC Trust University Bangladesh
European University of Bangladesh
Sunway University
Lovely Professional University
West China School of Medicine/West China Hospital of Sichuan University
Banaras Hindu University, Institute of Medical Sciences
King Khalid University
Daffodil International University
Al Qassim University
Kyung Hee University
BGC Trust University Bangladesh
European University of Bangladesh
Other Contributor(s)
Abstract
Each biopharmaceutical research and new drug development investigation is targeted at discovering novel and potent medications for managing specific ailments. Thus, to discover and develop new potent medications, it should be performed sequentially or step by step. This is because drug development is a lengthy and risky work that requires significant money, resources, and labor. Breast and lung cancer contributes to the death of millions of people throughout the world each year, according to the report of the World Health Organization, and has been a public threat worldwide, although the global medical sector is developed and updated day by day. However, no proper treatment has been found until now. Therefore, this research has been conducted to find a new bioactive molecule to treat breast and lung cancer—such as natural myricetin and its derivatives—by using the latest and most authentic computer-aided drug-design approaches. At the beginning of this study, the biological pass prediction spectrum was calculated to select the target protein. It is noted that the probability of active (Pa) score is better in the antineoplastic (Pa: 0.788–0.938) in comparison with antiviral (Pa: 0.236–0.343), antibacterial (Pa: 0.274–0.421), and antifungal (Pa: 0.226–0.508). Thus, cancerous proteins, such as in breast and lung cancer, were picked up, and the computational investigation was continued. Furthermore, the docking score was found to be -7.3 to -10.4 kcal/mol for breast cancer (standard epirubicin hydrochloride, -8.3 kcal/mol), whereas for lung cancer, the score was -8.2 to -9.6 kcal/mol (standard carboplatin, -5.5 kcal/mol). The docking score is the primary concern, revealing that myricetin derivatives have better docking scores than standard chemotherapeutic agents epirubicin hydrochloride and carboplatin. Finally, drug-likeness, ADME, and toxicity prediction were fulfilled in this investigation, and it is noted that all the derivatives were highly soluble in a water medium, whereas they were totally free from AMES toxicity, hepatotoxicity, and skin sensitization, excluding only ligands 1 and 7. Thus, we proposed that the natural myricetin derivatives could be a better inhibitor for treating breast and lung cancer.