Anti-methanogenic effect of rhubarb (Rheum spp.) - An in silico docking studies on methyl-coenzyme M reductase (MCR).

ABSTRACT: The present study explored anti-methanogenic properties of rhubarb compounds using in silico analysis on methyl-coenzyme M reductase (MCR) for identifying its anti-methanogen mechanism. To identify pharmacokinetics of 35 compounds from rhubarb, molecular docking and ADME analysis were performed against MCR using AutoDockVina, FAFDrugs3 and PROTOX programs. Docking results successfully indicated three possible candidate compounds 9,10-anthracenedione, 1,8-dihydroxy-3-methyl (-6.92 kcal/mol); phthalic acid isobutyl octadecyl ester (-5.26 kcal/mol); and diisooctyl phthalate (-5.61 kcal/mol) showed minimum binding energy (kcal/mol) with the target protein MCR which catalyze the biosynthesis of rumen methane. In conclusion, the identified compounds showed the most docking fitness score a

SUBMITTER: Arokiyaraj S 

PROVIDER: S-EPMC6864367 | biostudies-literature | 2019 Nov

REPOSITORIES: biostudies-literature