A Computational Modeling Study on the Biomolecular Interactions of the Phytoconstituents of Nigella sativa with Anti-Apoptotic Proteins Mcl-1 and Bcl-x1

Oladapo, Olajumoke B. and Jumah, Toheeb A. and Egbe, Justine U. and Uzoechina, Jude O. and Fakayode, Aderonke E. and Adeyemi, Muhammad I. and Olaniyan, Oluwaseyi P. and Solomon, Chimunda A. and Oluwasegun, Zion O. and Olatunde, Damilola M. and Arunsi, Uche O. and Olubode, Samuel O. and Akinnusi, Precious A. and Balogun, Toheeb A and Akinde, Sunday B. (2024) A Computational Modeling Study on the Biomolecular Interactions of the Phytoconstituents of Nigella sativa with Anti-Apoptotic Proteins Mcl-1 and Bcl-x1. Asian Journal of Biochemistry, Genetics and Molecular Biology, 16 (7). pp. 28-41. ISSN 2582-3698

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Abstract

Cancer is the second leading cause of mortality worldwide. The strictly controlled physiological process of apoptosis is required for immune system function, maintenance of tissue homeostasis, and appropriate embryonic development. Anti-apoptotic proteins such as Bcl-xL and Mcl-1 are potent new anticancer targets. The inhibitory effect of the apparently therapeutic plant Nigella sativa on these targets is investigated using a molecular modeling approach in this work. From the molecular docking, we predict that seven compounds; apigenin, chlorogenic acid, hesperidin, quercetin, quercitrin, kaempferol, and rutin may have greater inhibitory potential against the target protein. These compounds have higher docking scores thus indicating higher binding affinities when compared to co-crystallized compounds. The co-compounds were crystallized with the standards, which served as the baselines for comparison studies. This result shows that that Nigella sativa compounds may be a potential anticancer drug that targets the anti-apoptotic protein. Targeting anti-apoptotic proteins provides clinical studies with the opportunity to evaluate for possible anti-cancer potential in the plant via other experimental models like rats and cancer cell lines. Using phytomedicines can equally augment existing therapy to provide synergistic anti-cancer effect when combined with existing drugs thereby enhancing therapy efficacy and because medicinal plants has lots of phytoconstituents, its use in this research can provide benefits of targeting multiple anti-apoptotic proteins thereby enhancing therapeutic effect unlike some conventional drugs that are mostly single targeting.

Item Type: Article
Subjects: East India Archive > Biological Science
Depositing User: Unnamed user with email support@eastindiaarchive.com
Date Deposited: 05 Jun 2024 06:57
Last Modified: 05 Jun 2024 06:57
URI: http://ebooks.keeplibrary.com/id/eprint/1702

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