In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors
Mentha piperita has been well known for its hypolipidemic activity. This prompted the present study to be carried out on a selected 12 phyto-constituents of Mentha piperita which are naringin, eriodictyol, eriodictyol 7-glucuronide, eriocitrin, hesperidin, isorohifolin, luteolin 7-glucoside, diosmin...
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| Format: | Article |
| Language: | English |
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Faculty of Food Science and Technology, Universiti Putra Malaysia
2018
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| Online Access: | http://psasir.upm.edu.my/id/eprint/65324/ http://psasir.upm.edu.my/id/eprint/65324/1/%2842%29.pdf |
| _version_ | 1848855252001882112 |
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| author | Narayanaswamy, Radhakrishnan Lam, Kok Wai Ismail, Intan Safinar |
| author_facet | Narayanaswamy, Radhakrishnan Lam, Kok Wai Ismail, Intan Safinar |
| author_sort | Narayanaswamy, Radhakrishnan |
| building | UPM Institutional Repository |
| collection | Online Access |
| description | Mentha piperita has been well known for its hypolipidemic activity. This prompted the present study to be carried out on a selected 12 phyto-constituents of Mentha piperita which are naringin, eriodictyol, eriodictyol 7-glucuronide, eriocitrin, hesperidin, isorohifolin, luteolin 7-glucoside, diosmin, rosmarinic acid, piperitoside, menthoside and caffeic acid. These phyto-constituents were evaluated on the docking behaviour of HMG CoA reductase (HMGR) and Squalene synthase (SQS) using Discovery Studio Version 3.1. In addition, molecular physicochemical, drug-likeness, ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) and TOPKAT (Toxicity Prediction by Komputer Assisted Technology) analyses were done. The molecular physicochemical analysis revealed that eriodictyol, rosmarinic acid and caffeic acid (3 ligands) complied with Lipinski’s rule of five. ADMET analysis showed that eriodictyol and caffeic acid exhibited good intestinal absorption property. Docking studies and binding free energy calculations revealed that menthoside (-70.0 kcal/mol) and piperitoside (-65.32 kcal/mol) exhibited the maximum interaction energy with HMGR and SQS respectively. Caffeic acid exhibited very least binding energy irrespective of its target protein. Caffeic acid showed interaction with Leu546 and Gln212 amino acid residue of HMGR and SQS. Hence, the results of this present study exhibited the potential of these twelve ligands as hypolipidemic agents. |
| first_indexed | 2025-11-15T11:22:48Z |
| format | Article |
| id | upm-65324 |
| institution | Universiti Putra Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T11:22:48Z |
| publishDate | 2018 |
| publisher | Faculty of Food Science and Technology, Universiti Putra Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | upm-653242018-10-05T07:30:16Z http://psasir.upm.edu.my/id/eprint/65324/ In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors Narayanaswamy, Radhakrishnan Lam, Kok Wai Ismail, Intan Safinar Mentha piperita has been well known for its hypolipidemic activity. This prompted the present study to be carried out on a selected 12 phyto-constituents of Mentha piperita which are naringin, eriodictyol, eriodictyol 7-glucuronide, eriocitrin, hesperidin, isorohifolin, luteolin 7-glucoside, diosmin, rosmarinic acid, piperitoside, menthoside and caffeic acid. These phyto-constituents were evaluated on the docking behaviour of HMG CoA reductase (HMGR) and Squalene synthase (SQS) using Discovery Studio Version 3.1. In addition, molecular physicochemical, drug-likeness, ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) and TOPKAT (Toxicity Prediction by Komputer Assisted Technology) analyses were done. The molecular physicochemical analysis revealed that eriodictyol, rosmarinic acid and caffeic acid (3 ligands) complied with Lipinski’s rule of five. ADMET analysis showed that eriodictyol and caffeic acid exhibited good intestinal absorption property. Docking studies and binding free energy calculations revealed that menthoside (-70.0 kcal/mol) and piperitoside (-65.32 kcal/mol) exhibited the maximum interaction energy with HMGR and SQS respectively. Caffeic acid exhibited very least binding energy irrespective of its target protein. Caffeic acid showed interaction with Leu546 and Gln212 amino acid residue of HMGR and SQS. Hence, the results of this present study exhibited the potential of these twelve ligands as hypolipidemic agents. Faculty of Food Science and Technology, Universiti Putra Malaysia 2018 Article PeerReviewed text en http://psasir.upm.edu.my/id/eprint/65324/1/%2842%29.pdf Narayanaswamy, Radhakrishnan and Lam, Kok Wai and Ismail, Intan Safinar (2018) In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors. International Food Research Journal, 25 (3). pp. 1189-1196. ISSN 1985-4668; ESSN: 2231-7546 http://www.ifrj.upm.edu.my/25%20(03)%202018/(42).pdf |
| spellingShingle | Narayanaswamy, Radhakrishnan Lam, Kok Wai Ismail, Intan Safinar In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors |
| title | In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors |
| title_full | In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors |
| title_fullStr | In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors |
| title_full_unstemmed | In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors |
| title_short | In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors |
| title_sort | in silico analysis of mentha pipertia (phyto-constituents) as hmg coa reductase and squalene synthase inhibitors |
| url | http://psasir.upm.edu.my/id/eprint/65324/ http://psasir.upm.edu.my/id/eprint/65324/ http://psasir.upm.edu.my/id/eprint/65324/1/%2842%29.pdf |