Lisdiana Lisdiana, Talitha Widiatningrum, Friska Kurniawati
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. © 2022 Lisdiana et al and 2022 the authors. This work is licensed under the Creative Commons Attribution 4.0 International License.
Biology Department, Faculty of Mathematics and Sciences, Universitas Negeri Semarang, Indonesia
