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

Olajumoke B. Oladapo *

Department of Cell Biology and Genetics, University of Lagos, Nigeria.

Toheeb A. Jumah

School of Collective Intelligence, Mohammed VI Polytechnic University, Morocco.

Justine U. Egbe

Nigerian Institute of Medical Research (NIMR) Lagos Nigeria.

Jude O. Uzoechina

Department of Biochemistry, University of Nigeria, Nsukka, Nigeria.

Aderonke E. Fakayode

Medical College of Georgia, Augusta University

Muhammad I. Adeyemi

Department of Biochemistry and Molecular Biology, Usmanu Danfodiyo University Sokoto, Nigeria.

Oluwaseyi P. Olaniyan

Multidisciplinary Research Laboratory, Osun State University, Nigeria

Chimunda A. Solomon

Pharmacology and therapeutics, University of Lagos, Nigeria.

Zion O. Oluwasegun

Department of Biochemistry, Federal University of Technology, Akure, Nigeria and Digital Health, Africa.

Damilola M. Olatunde

Department of Biochemistry, Federal University of Technology Akure, Nigeria.

Uche O. Arunsi

School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, GA, USA.

Samuel O. Olubode *

Department of Biochemistry, Federal University of Technology, Akure, Nigeria and Digital Health, Africa and Department of Biochemistry, Adekunle Ajasin University Akungba, Ondo State Nigeria.

Precious A. Akinnusi

Department of Biochemistry, Federal University of Technology, Akure, Nigeria and Digital Health, Africa and Department of Biochemistry, Adekunle Ajasin University Akungba, Ondo State Nigeria.

Toheeb A Balogun

Department of Biochemistry, Federal University of Technology, Akure, Nigeria and Digital Health, Africa and Department of Biochemistry, Adekunle Ajasin University Akungba, Ondo State Nigeria.

Sunday B. Akinde

Multidisciplinary Research Laboratory, Osun State University, Nigeria.

*Author to whom correspondence should be addressed.


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.

Keywords: Anti-apoptotic proteins, Mcl-1, Bcl-xL, molecular docking, ADMET, Nigella sativa

How to Cite

Oladapo, Olajumoke B., Toheeb A. Jumah, Justine U. Egbe, Jude O. Uzoechina, Aderonke E. Fakayode, Muhammad I. Adeyemi, Oluwaseyi P. Olaniyan, Chimunda A. Solomon, Zion O. Oluwasegun, Damilola M. Olatunde, Uche O. Arunsi, Samuel O. Olubode, Precious A. Akinnusi, Toheeb A Balogun, and Sunday B. Akinde. 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):28-41. https://doi.org/10.9734/ajbgmb/2024/v16i7389.


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