An Investigation of Molecular Targeting of MMP-9 for Endometriosis Using Algal Bioactive Molecules

Farnaz Nabiya, Anchana Devi Chenniappan, Rajamiriyam Marichamy, MubarakAli Davoodbasha, Jung‐Wan Kim
In: Phyton · 2021 · vol. 91(3) , pp. 569–582 · doi:10.32604/phyton.2022.017390 · W3208937902
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This study computationally investigated algal compounds for targeting MMP-9 in endometriosis, finding Eckol showed the highest binding energy and potential as an inhibitor compared to the control drug Elagolix.

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This paper used in silico molecular docking and related computational predictions to evaluate algal-derived bioactive compounds as potential inhibitors of human MMP-9, motivated by reported elevated MMP-9 levels in endometriosis. The authors retrieved the MMP-9 structure (PDB 1L6J), selected five candidate compounds (Eckol, Sargafuran, Vitamin E, docosahexaenoic acid, fucoidan) plus the comparison drug Elagolix based on Lipinski’s rule of five, and assessed ADMET and predicted activity using tools such as PreADME, SWISS-ADME, pkCSM, and PASS before docking with AutoDock and visualizing interactions with LigPlot. Eckol showed the highest binding energy (−7.82 kcal/mol), exceeding Elagolix (−4.88 kcal/mol) in this docking analysis. The study’s main limitation is that it is computational only (no in vitro or in vivo experimental validation was performed within the paper). This paper is centrally about endometriosis — it investigates MMP-9 targeting by algal bioactive molecules using docking to identify candidates for endometriosis treatment.

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Abstract

Endometriosis is a chronic inflammatory disease that occurs due to the presence of endometrial tissue outside the uterine cavity. It affects from 5% to 10% of women of reproductive age. High levels of matrix metalloproteinase (especially MMP-9) have been observed in women suffering from endometriosis. Thus, the aim of this study was to investigate the naturally anti-inflammatory compounds available from an algal source that can target the MMP-9 by various in silico approaches. The target 1L6J (Crystal structure of human matrix metalloproteinase MMP-9) structure was retrieved from the PDB database. Five compounds such as Eckol, Sargafuran, Vitamin E, Docosahexaenoic acid, Fucoidan and Elagolix were selected based on ‘Lipinski’s rule of five’ using the PubChem database. The pharmacokinetics, ADMET properties and biological activity of these compounds were predicted computationally using databases such as PreADME, SWISS-ADME, pkCSM and PASS. Comparative analysis of the bioactive compounds with the target was performed by AutoDock 4.2.6. Using LigPlot v.2.2, the target residues interacting with the compounds were visualised in a 2D manner. Based on the results, Eckol exhibited the highest binding energy value of −7.82 kcal/mol, whereas the Elagolix (control drug) showed a binding energy of −4.88 kcal. We conclude that Eckol can be a potent inhibitor of target MMP-9 with least side effects when compared to the control drug. Hence, this compound can be effectively explored by further in vitro and in vivo studies to develop more effective treatments for Endometriosis.
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Open Access ARTICLE An Investigation of Molecular Targeting of MMP-9 for Endometriosis Using Algal Bioactive Molecules 1 P.G. & Research Department of Biotechnology, Women’s Christian College, Chennai, 600006, Tamil Nadu, India 2 School of Life Sciences, B.S.Abdur Rahman Crescent Institute of Science and Technology, Chennai, 600048, Tamil Nadu, India 3 Division of Bioengineering, Incheon National University, 119 Academy-ro, Songdo 1(il)-dong, Yeonsu-gu, Incheon, 22012, Korea * Corresponding Authors: Anchana Devi Chenniappan. Email: ; Jung-Wan Kim. Email: (This article belongs to the Special Issue: Therapeutic Efficiency of Phyto-Molecules) Phyton-International Journal of Experimental Botany 2022, 91(3), 569-582. https://doi.org/10.32604/phyton.2022.017390 Received 07 May 2021; Accepted 08 July 2021; Issue published 26 October 2021 Abstract Endometriosis is a chronic inflammatory disease that occurs due to the presence of endometrial tissue outside the uterine cavity. It affects from 5% to 10% of women of reproductive age. High levels of matrix metalloproteinase (especially MMP-9) have been observed in women suffering from endometriosis. Thus, the aim of this study was to investigate the naturally anti-inflammatory compounds available from an algal source that can target the MMP-9 by various in silico approaches. The target 1L6J (Crystal structure of human matrix metalloproteinase MMP-9) structure was retrieved from the PDB database. Five compounds such as Eckol, Sargafuran, Vitamin E, Docosahexaenoic acid, Fucoidan and Elagolix were selected based on ‘Lipinski’s rule of five’ using the PubChem database. The pharmacokinetics, ADMET properties and biological activity of these compounds were predicted computationally using databases such as PreADME, SWISS-ADME, pkCSM and PASS. Comparative analysis of the bioactive compounds with the target was performed by AutoDock 4.2.6. Using LigPlot v.2.2, the target residues interacting with the compounds were visualised in a 2D manner. Based on the results, Eckol exhibited the highest binding energy value of −7.82 kcal/mol, whereas the Elagolix (control drug) showed a binding energy of −4.88 kcal. We conclude that Eckol can be a potent inhibitor of target MMP-9 with least side effects when compared to the control drug. Hence, this compound can be effectively explored by further in vitro and in vivo studies to develop more effective treatments for Endometriosis.Keywords Supplementary Material Supplementary Material FileCite This Article This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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