In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors

N. Radhakrishnan, Kok Wai Lam, S. I. Intan

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Pages (from-to)1189-1196
Number of pages8
JournalInternational Food Research Journal
Volume25
Issue number3
Publication statusPublished - 1 Jan 2018

Fingerprint

Farnesyl-Diphosphate Farnesyltransferase
Mentha
squalene
caffeic acid
Hydroxymethylglutaryl-CoA Synthase
Computer Simulation
Oxidoreductases
Hydroxymethylglutaryl CoA Reductases
Mentha piperita
rosmarinic acid
toxicity
antilipemic agents
energy
Diosmin
excretion
Hesperidin
Ligands
hesperidin
Hypolipidemic Agents
naringin

Keywords

  • (HMGR)
  • Eriodictyol
  • HMG CoA reductase
  • Menthoside
  • Piperitoside
  • Squalene synthase

ASJC Scopus subject areas

  • Food Science

Cite this

In silico analysis of Mentha pipertia (phyto-constituents) as HMG coa reductase and squalene synthase inhibitors. / Radhakrishnan, N.; Lam, Kok Wai; Intan, S. I.

In: International Food Research Journal, Vol. 25, No. 3, 01.01.2018, p. 1189-1196.

Research output: Contribution to journalArticle

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