{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T10:59:24Z","timestamp":1787828364920,"version":"build-2784847793"},"reference-count":37,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2021,11,19]],"date-time":"2021-11-19T00:00:00Z","timestamp":1637280000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002383","name":"King Saud University","doi-asserted-by":"publisher","award":["RSP 2021\/354"],"award-info":[{"award-number":["RSP 2021\/354"]}],"id":[{"id":"10.13039\/501100002383","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Micromachines"],"abstract":"<jats:p>Methane is a greenhouse gas which poses a great threat to life on earth as its emissions directly contribute to global warming and methane has a 28-fold higher warming potential over that of carbon dioxide. Ruminants have been identified as a major source of methane emission as a result of methanogenesis by their respective gut microbiomes. Various plants produce highly bioactive compounds which can be investigated to find a potential inhibitor of methyl-coenzyme M reductase (the target protein for methanogenesis). To speed up the process and to limit the use of laboratory resources, the present study uses an in-silico molecular docking approach to explore the anti-methanogenic properties of phytochemicals from Cymbopogon\u00a0citratus, Origanum vulgare, Lavandula officinalis, Cinnamomum zeylanicum, Piper betle, Cuminum cyminum, Ocimum gratissimum, Salvia sclarea, Allium sativum, Rosmarinus officinalis and Thymus vulgaris. A total of 168 compounds from 11 plants were virtually screened. Finally, 25 scrutinized compounds were evaluated against methyl-coenzyme M reductase (MCR) protein using the AutoDock 4.0 program. In conclusion, the study identified 21 out of 25 compounds against inhibition of the MCR protein. Particularly, five compounds: rosmarinic acid (\u221210.71 kcal\/mol), biotin (\u22129.38 kcal\/mol), \u03b1-cadinol (\u22128.16 kcal\/mol), (3R,3aS,6R,6aR)-3-(2H-1,3-benzodioxol-4-yl)-6-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-one (\u221212.21 kcal\/mol), and 2,4,7,9-tetramethyl-5decyn4,7diol (\u22129.02 kcal\/mol) showed higher binding energy towards the MCR protein. In turn, these compounds have potential utility as rumen methanogenic inhibitors in the proposed methane inhibitor program. Ultimately, molecular dynamics simulations of rosmarinic acid and (3R,3aS,6R,6aR)-3-(2H-1,3-benzodioxol-4-yl)-6-(2H-1,3-benzodioxol-5-yl)-hexahydrofuro[3,4-c]furan-1-one yielded the best possible interaction and stability with the active site of 5A8K protein for 20 ns.<\/jats:p>","DOI":"10.3390\/mi12111425","type":"journal-article","created":{"date-parts":[[2021,11,21]],"date-time":"2021-11-21T21:00:50Z","timestamp":1637528450000},"page":"1425","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":22,"title":["Anti-Methanogenic Effect of Phytochemicals on Methyl-Coenzyme M Reductase\u2014Potential: In Silico and Molecular Docking Studies for Environmental Protection"],"prefix":"10.3390","volume":"12","author":[{"given":"Yuvaraj","family":"Dinakarkumar","sequence":"first","affiliation":[{"name":"Vel Tech High Tech Dr. Rangarajan Dr. Sakunthala Engineering College, Anna University, Chennai 600062, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6205-3317","authenticated-orcid":false,"given":"Jothi Ramalingam","family":"Rajabathar","sequence":"additional","affiliation":[{"name":"Department of Chemistry, College of Sciences, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Selvaraj","family":"Arokiyaraj","sequence":"additional","affiliation":[{"name":"Department of Food Science and Biotechnology, Sejong University, Seoul 05006, Korea"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Iyyappan","family":"Jeyaraj","sequence":"additional","affiliation":[{"name":"Vel Tech High Tech Dr. Rangarajan Dr. Sakunthala Engineering College, Anna University, Chennai 600062, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5592-875X","authenticated-orcid":false,"given":"Sai Ramesh","family":"Anjaneyulu","sequence":"additional","affiliation":[{"name":"Vel Tech High Tech Dr. Rangarajan Dr. Sakunthala Engineering College, Anna University, Chennai 600062, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shadakshari","family":"Sandeep","sequence":"additional","affiliation":[{"name":"Department of Chemistry, S J College of Engineering, JSS Science and Technology University, Mysuru 570006, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chimatahalli Shanthakumar","family":"Karthik","sequence":"additional","affiliation":[{"name":"Department of Chemistry, S J College of Engineering, JSS Science and Technology University, Mysuru 570006, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jimmy Nelson","family":"Appaturi","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences, Universiti Sains Malaysia, Gelugor 11800, Malaysia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0688-3102","authenticated-orcid":false,"given":"Lee D.","family":"Wilson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Saskatchewan, Saskatoon, SK S7N 5C5, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2021,11,19]]},"reference":[{"key":"ref_1","unstructured":"Pachauri, R.K., Allen, M.R., Barros, V.R., Broome, J., Cramer, W., Christ, R., Church, J.A., Clarke, L., Dahe, Q., and Dasgupta, P. 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