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Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach

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机构： [1]Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh. [2]Laboratory of Computational Research for Drug Design and Material Science, Department of Chemistry, European University of Bangladesh, Dhaka, Bangladesh. [3]Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, Bangladesh. [4]Department of Rasa Shastra and Bhaishajya Kalpana, Faculty of Ayurveda, Institute of Medical Sciences, Banaras Hindu University, Varanasi, Uttar Pradesh, India. [5]Institutes for Systems Genetics, Frontiers Science Center for Disease-Related Molecular Network, West China Hospital, Sichuan University, Chengdu, China. [6]School of Pharmaceutical Sciences, Lovely Professional University, Phagwara, India. [7]Department of Medical Laboratories, College of Applied Medical Sciences, Qassim University, Buraydah, Saudi Arabia. [8]Centre for Applied Physics and Radiation Technologies, School of Engineering and Technology, Sunway University, Bandar Sunway, Selangor, Malaysia. [9]Department of Korean Medicine, Kyung Hee University, Seoul, South Korea. [10]Department of Chemistry, College of Science, King Khalid University, Abha, Saudi Arabia. [11]Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, Saudi Arabia. [12]Department of Clinical Tropical Medicine, Faculty of Tropical Medicine, Mahidol University, Bangkok, Thailand.

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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.Copyright © 2022 Akash, Kumer, Rahman, Emran, Sharma, Singla, Alhumaydhi, Khandaker, Park, Idris, Wilairatana and Kim.

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出版当年[2022]版：

大类 | 2 区医学

小类 | 2 区微生物学 2 区免疫学

最新[2023]版：

大类 | 2 区医学

小类 | 2 区微生物学 3 区免疫学

第一作者：

第一作者机构： [1]Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh.

通讯作者：

通讯机构： [1]Department of Pharmacy, Faculty of Allied Health Sciences, Daffodil International University, Dhaka, Bangladesh. [3]Department of Pharmacy, BGC Trust University Bangladesh, Chittagong, Bangladesh. [10]Department of Chemistry, College of Science, King Khalid University, Abha, Saudi Arabia. [11]Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, Saudi Arabia.

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