Molecular Docking Bioactive Compound of Rambutan Peel (Nephelium lappaceum L) and NF-Κb in the Context of Cigarette Smoke-Induced Inflammation

Abstract

Cigaret t e smoke (CS) is t he main act ivat or of highly react ive form of oxygen known as ROS. Increased levels of ROS by cigaret t e smoke are involved in init iat ing t he inflammat ory response of t he lungs by t riggering t he t ranscript ion fact or NF-κB which causes an increase in t he expression of pro-inflammat ory cyt okines t hus init iat ing chronic obst ruct ive pulmonary disease (COPD). Major phenolic cont ent s of rambut an peel are geraniin, corilagin, ellagic acid and gallic acid which are report ed t o have significant pot ent ial as ant ioxidant s and ant i-inflammat ories. Current ly, in silico drug development has been widely assessed due t o t he expedit ious verdict s. Thus, t he st udy aimed t o predict t he possibilit y of geraniin, corilagin, ellagic acid and gallic acid compounds cont ained in rambut an peel as ant i-inflammat ory candidat es caused by CS wit h t he t arget binding of NF-κB. Docking simulat ions were performed by using PyRx 0.8. Dat a from soft ware and web devices were analyzed descript ively and compared wit h SC-236 as a cont rol. The docking result s showed t hat all ligands were shown t o have binding affinit y. Geraniin was a compound wit h t he lowest affinit y binding value (-8.6 kcal / mol). Corilagin had t he same binding affinit y value as t he SC-236 cont rol (-7.8 kcal/mol). Then t he ellagic acid and gallic acid compounds had a higher binding affinit y value t han successive cont rols (-6.9 kcal / mol) and (-5.9 kcal / mol). The overall result s showed t hat corilagin and geraniin compounds were t he most suggest ed ant i-inflammat ory candidat es of rambut an peel for t he prevent ion of chronic inflammat ion due t o CS by inhibit ing NF-kB role.