Molecular docking analysis of selected clitoriaternateaconstituents as matrix metalloproteinases (Mmp 2 & mmp 9) inhibitors

Abstract

Clitoriaternatea has been reported to possess various biological activities such as analgesic, anxiolyticanti-bacterial, anti-cancer, anti-convulsant, anti-depressant, anti-fungal, anti-helmintic, anti-inflammatory, anti-microbial, anti-oxidant, antipyretic, hypoglycemic, nephro-protective and sedative. Therefore the present study was aimed to evaluate its docking behavior of eight selected constituents of Clitoriaternatea namely Nonanoic acid, Benzoic acid, Pentadecanoic acid, Cyclopentaneundecanoic acid, Palmitic acid,2-Octanoicacid,9 Octadecanoic acid, 3,4-dihydroxy-1,6-bis(3-methoxyphenyl)hexane-1,6-dione against Matrix metalloproteinases (MMP 2 and MMP 9) using Patch Dock method. In addition to this, Molecular physicochemical, Drug-likeness,ADME(Absorption, Distribution, Metabolism and Excretion) analyses were also carried out using mol inspiration and Swiss ADME methods respectively. The molecular physicochemical analysis revealed that Pentadecanoic acid, Cyclopentaneundecanoic acid, Palmitic acid, and 9 Octadecanoic acid violated the five rules of thumb. About drug-likeness property, Benzoic acid exhibited a better score compared to all other ligands. Docking studies revealed that 3,4-dihydroxy-1,6-bis(3-methoxyphenyl)hexane-1,6-dione has maximum interaction energy for both MMP 2 (-355.28 kcal/mol) and MMP 9 (-392.21kcal/mol) and similarly Benzoic acid has exhibited the least interaction energy for both MMP 2 (-155.83 kcal/mol) and MMP 9 (,-155.67 kcal/mol). As compared to the other investigated ligands,3,4-dihydroxy-1,6-bis(3-methoxyphenyl)hexane-1,6-dione and 9 Octadecanoic acids were the two ligands that showed interactions with amino acid residue. Therefore, it is strongly suggested that the present study outcomes might provide new insight in understanding these eight ligands, as potential candidates for MMP’s inhibitory activity.