Molecular Docking and Quantitative Structure Activity Relationship for the Identification of Novel Phyto-inhibitors of Matrix Metalloproteinase-2

Metibemu, Damilohun S. and Oyeneyin, Oluwatoba Emmanuel and Omotoyinbo, Damilola Esther and Adeniran, Olawole Yakubu and Metibemu, Ayorinde Omolara and Oyewale, Mary Bose and Yakubu, Omolara Faith and Omotuyi, Idowu Olapos (2020) Molecular Docking and Quantitative Structure Activity Relationship for the Identification of Novel Phyto-inhibitors of Matrix Metalloproteinase-2. Science Letters, 8 (2). pp. 61-68.

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Abstract

Cancer is a deadly disease that affects humans of all races, gender, and age. The matrix metalloproteinase-2 (MMP-2) protein is a good target when designing an anticancer drug. The expression of this protein influences cell growth and division. The activation of this protein opens the extracellular matrix and provides entry of the new cells into the body system. Phytochemicals are known to possess the ability to cure human diseases with little or no side effect. In this study, phytochemicals from yellow mombin, turmeric, green chiretta, African basil and ginger were evaluated against the MMP-2 orthosteric sites and three-dimensional quantitative structure activity relationship (3D-QSAR) was used to generate a model for MMP-2 inhibitors. The drug-like properties of the lead compounds and the standard drug were tested by employing the Lipinski rule of five. Azulene from ginger, Andrographidine A from green chiretta and Isovitexin from African basil with the docking scores of -7.3 kcal/mol, -9.3 kcal/mol, and - 8.2 kcal/mol, respectively, were found to be the lead compounds as potential MMP-2 inhibitors. A robust regression model for the inhibition of MMP-2 was generated. Andrographidine A with the highest docking score stood out as a potential inhibitor of MMP-2 by sharing selective interactions with his-120 and his-130. The QSAR model proposed herein was thoroughly validated and hence offers a tool for the identification of potential MMP-2 inhibitors in the future.

Item Type:	Article
Uncontrolled Keywords:	Cancer 3D-QSAR Matrix metalloproteinase-2 Molecular docking Phytochemicals
Subjects:	Q Science > Q Science (General) Q Science > QH Natural history > QH301 Biology
Divisions:	Faculty of Medicine, Health and Life Sciences > School of Biological Sciences
Depositing User:	AKINWUMI
Date Deposited:	10 Feb 2023 10:39
Last Modified:	10 Feb 2023 10:39
URI:	http://eprints.covenantuniversity.edu.ng/id/eprint/16599

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