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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

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 i...

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Autores principales: Akash, Shopnil, Kumer, Ajoy, Rahman, Md. Mominur, Emran, Talha Bin, Sharma, Rohit, Singla, Rajeev K., Alhumaydhi, Fahad A., Khandaker, Mayeen Uddin, Park, Moon Nyeo, Idris, Abubakr M., Wilairatana, Polrat, Kim, Bonglee
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9551266/
https://www.ncbi.nlm.nih.gov/pubmed/36237438
http://dx.doi.org/10.3389/fcimb.2022.952297
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author Akash, Shopnil
Kumer, Ajoy
Rahman, Md. Mominur
Emran, Talha Bin
Sharma, Rohit
Singla, Rajeev K.
Alhumaydhi, Fahad A.
Khandaker, Mayeen Uddin
Park, Moon Nyeo
Idris, Abubakr M.
Wilairatana, Polrat
Kim, Bonglee
author_facet Akash, Shopnil
Kumer, Ajoy
Rahman, Md. Mominur
Emran, Talha Bin
Sharma, Rohit
Singla, Rajeev K.
Alhumaydhi, Fahad A.
Khandaker, Mayeen Uddin
Park, Moon Nyeo
Idris, Abubakr M.
Wilairatana, Polrat
Kim, Bonglee
author_sort Akash, Shopnil
collection PubMed
description 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.
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spelling pubmed-95512662022-10-12 Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach Akash, Shopnil Kumer, Ajoy Rahman, Md. Mominur Emran, Talha Bin Sharma, Rohit Singla, Rajeev K. Alhumaydhi, Fahad A. Khandaker, Mayeen Uddin Park, Moon Nyeo Idris, Abubakr M. Wilairatana, Polrat Kim, Bonglee Front Cell Infect Microbiol Cellular and Infection Microbiology 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. Frontiers Media S.A. 2022-09-27 /pmc/articles/PMC9551266/ /pubmed/36237438 http://dx.doi.org/10.3389/fcimb.2022.952297 Text en Copyright © 2022 Akash, Kumer, Rahman, Emran, Sharma, Singla, Alhumaydhi, Khandaker, Park, Idris, Wilairatana and Kim https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
spellingShingle Cellular and Infection Microbiology
Akash, Shopnil
Kumer, Ajoy
Rahman, Md. Mominur
Emran, Talha Bin
Sharma, Rohit
Singla, Rajeev K.
Alhumaydhi, Fahad A.
Khandaker, Mayeen Uddin
Park, Moon Nyeo
Idris, Abubakr M.
Wilairatana, Polrat
Kim, Bonglee
Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
title Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
title_full Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
title_fullStr Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
title_full_unstemmed Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
title_short Development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: A computational and SAR approach
title_sort development of new bioactive molecules to treat breast and lung cancer with natural myricetin and its derivatives: a computational and sar approach
topic Cellular and Infection Microbiology
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9551266/
https://www.ncbi.nlm.nih.gov/pubmed/36237438
http://dx.doi.org/10.3389/fcimb.2022.952297
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