Discovery of Potential Phytochemicals from Carica papaya Targeting BRCA-1 in Breast Cancer Treatment.

Autor: Ibrahim A; Drosophila Laboratory, Department of Biochemistry, University of Ibadan, Ibadan, Oyo State, Nigeria. Ibrahimabdulwasiu44@gmail.com.; Drosophila Research and Training Centre, Ibadan, Oyo State, Nigeria. Ibrahimabdulwasiu44@gmail.com., Ipinloju N; Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria., Aiyelabegan AO; Biology Unit, Department of Biological Sciences, Usmanu Danfodiyo University, Sokoto, Nigeria., Alfa-Ibrahim AA; Department of Biochemistry and Molecular Biology, Usmanu Danfodiyo University, Sokoto, Nigeria., Muhammad SA; Department of Biochemistry and Molecular Biology, Usmanu Danfodiyo University, Sokoto, Nigeria., Oyeneyin OE; Theoretical and Computational Chemistry Unit, Department of Chemical Sciences, Adekunle Ajasin University, Akungba Akoko, Ondo State, Nigeria.
Jazyk: angličtina
Zdroj: Applied biochemistry and biotechnology [Appl Biochem Biotechnol] 2023 Dec; Vol. 195 (12), pp. 7159-7175. Date of Electronic Publication: 2023 Mar 29.
DOI: 10.1007/s12010-023-04473-2
Abstrakt: The BRCA1 and BRCA2 are genes that encode a protein that ensures the integrity of DNA and prevents the unregulated cells from proliferating. Mutations in the sequence of these genes are associated with the birth of inherited breast cancers. The research for possible human breast cancer treatment remains a vital step in the drug development process. In this study, in silico investigations involving a computational method for the discovery of active phytochemicals from Carica papaya against the BRCA-1 gene were carried out. The in silico studies for these phytochemicals datasets as BRCA-1 breast cancer therapeutic agents showed promising results through pharmacokinetics and pharmacodynamics studies. The Carica papaya compounds were found to follow the rule of five and have good bioavailability. The ADMET and drug-likeness screening score of the identified ligands also recognized their potential as a promising drug candidate against BRCA-1 while the DFT also confirm better biological and chemical reactivity of Carica papaya compounds with excellent intra-molecular charge transfer between electron donor and electron acceptor site. The results of the molecular docking provided useful information on possible target-lead interactions, demonstrating that the newly developed leads showed a high affinity for BRCA-1 targets and might be investigated for further research.
(© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.)
Databáze: MEDLINE
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