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

• Published in: Phyton (Buenos Aires) Vol. 91; no. 3; pp. 569 - 582
• Main Authors: Nabiya, Farnaz, Devi Chenniappan, Anchana, Marichamy, Rajamiriyam, Davoodbasha, MubarakAli, Kim, Jung-Wan
• Format: Journal Article
• Language: English
• Published: Buenos Aires Tech Science Press 2022
• Subjects: Algae; Binding energy; Bioactive compounds; Biological activity; Biological properties; Comparative analysis; Crystal structure; Docosahexaenoic acid; Endometriosis; Endometrium; Energy value; Fucoidan; Gelatinase B; In vivo methods and tests; Inflammatory diseases; Matrix metalloproteinase; Matrix metalloproteinases; Metalloproteinase; Pharmacokinetics; Protein kinase C; Side effects; Thermodynamics; Uterus; Vitamin E
• ISSN: 1851-5657; 0031-9457; 1851-5657
• DOI: 10.32604/phyton.2022.017390

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.