Methyl-coenzyme M reductase (MCR) receptor as potential drug target for inhibiting methanogenesis in horses using Moringa oleifera L.: An in silico docking study

Abstract

Methane (CH4) emission from nonruminant livestock, particularly equines, is a colossal burden for veterinarians worldwide. In view of this, the present context was investigated to predict the antimethanogenic attributes of Moringa oleifera L. associated phytocomponents by targeting methyl-coenzyme M reductase (MCR) receptor in horses using in silico tools. Initially, the pharmacokinetics and ADME (absorption, distribution, metabolism, and excretion) properties of 26 phytocomponents were analyzed using Lipinski’s rule of five and Swiss ADME tool, respectively. Among all the tested phytocomponents, 3,5-bis(1,1-dimethylethyl)-phenol, Kaempferol, Moringyne, Niazimisin, and Tetradecanoic acid showed drug-likeness traits with no violation. The molecular docking analysis of selected phytocomponents against MCR receptor was carried out using Hex 8.0.0 docking software. Results estimated the highest binding energy of Tetradecanoic acid against MCR receptor with maximum docking E-value of −142.98 KJ/mol, followed by Niazimisin (−133.98 KJ/mol), Kaempferol (−110.36 KJ/mol), 3,5-bis(1,1-dimethylethyl)-phenol (−93.72 KJ/mol), and Moringyne (−92.62 KJ/mol). In conclusion, Tetradecanoic acid can be utilized as a pronounced antimethanogenic agent in order to develop efficacious CH4 mitigating drugs by inhibiting the methanogenesis mechanism. Most importantly, this in silico outcomes can certainly reduce the cost of in vivo studies strategy toward the development of antimethanogenic drugs for horses in the future.