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

作　　者：Farnaz Nabiya Anchana Devi Chenniappan Rajamiriyam Marichamy MubarakAli Davoodbasha Jung-Wan Kim 

机构地区：[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

出　　处：《Phyton-International Journal of Experimental Botany》2022年第3期569-582,共14页国际实验植物学杂志（英文）

摘　　要：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.

关 键 词：ENDOMETRIOSIS matrix metalloproteinase ANTI-INFLAMMATORY PubChem AutoDock 4.2.6 LigPlot v.2.2 eckol 

分 类 号：Q94[生物学—植物学]