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In silico docking and molecular dynamics for the discovery of inhibitors of enteric methane production in ruminants — A review
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Kamburawala Kankanamge Tharindu Namal Ranaweera1,2 
, Myunggi Baik1,3,*
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1Department of Agricultural Biotechnology and Research Institute of Agriculture and Life Sciences, College of Agriculture and Life Sciences, Seoul National University, Seoul 08826, Korea
2Department of Animal Science, Faculty of Animal Science and Export Agriculture, Uva Wellassa University, Badulla 90000, Sri Lanka
3Institute of Green-Bio Science and Technology, Seoul National University, Pyeongchang 25354, Korea |
Correspondence:
Myunggi Baik, Tel: +82-2-880-4809, Fax: +82-2-873-2271, Email: mgbaik@snu.ac.kr
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Received: 1 May 2024 • Revised: 14 June 2024 • Accepted: 19 July 2024 |
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| Abstract |
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The increase in methane emissions, a major greenhouse gas, threatens human well-being and global ecosystems due to its contribution to global warming. Livestock, particularly ruminants, have been a major research topic in recent decades due to their methane production. Therefore, the objective of the current review was to comprehensively discuss the in silico techniques used to mitigate methane production from ruminants. The review covers the principles of in silico docking and molecular dynamics, which can be used to develop methanogenesis inhibitors. It also discusses specific methanogen enzymes as potential targets for inhibitor development. Furthermore, in silico-based methanogenesis inhibitor development studies have been reviewed with the authors’ opinions. The further use of in silico-based research techniques, including artificial intelligence-based systems, is encouraged to help reduce methane production from livestock more efficiently and costeffectively. |
| Keywords:
Computer Techniques; Enzyme Inhibitors; In silico; Methane; Methane Inhibitors; Ruminant
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