Computational identification of natural compounds as potential inhibitors for HMGCoA reductase  : Natural inhibitors for HMGR

Athista  M; Hariharan  V; Namratha   K; Pavankumar  G; Lizi Perciya J; Swetha Sunkar

doi:10.5530/ctbp.2023.4.81

Authors

Athista Department of Bioinformatics, Sathyabama Institute of Science and Technology, Chennai, India
Hariharan V Department of Bioinformatics, Sathyabama Institute of Science and Technology, Chennai, India
Namratha K Department of Bioinformatics, Sathyabama Institute of Science and Technology, Chennai, India
Pavankumar G Department of Bioinformatics, Sathyabama Institute of Science and Technology, Chennai, India
Lizi Perciya J Department of Bioinformatics, Sathyabama Institute of Science and Technology, Chennai, India
Swetha Sunkar Department of Bioinformatics, Sathyabama Institute of Science and Technology, Chennai, India

DOI:

https://doi.org/10.5530/ctbp.2023.4.81

Keywords:

Cholesterol, HMG CoA reductase, Statin, Natural products, Virtual Screening

Abstract

Increased cholesterol content in the body is a major cause of cardiovascular diseases due to the narrowing of the arteries and weakening of the blood flow. Statins that are currently the treatment for this condition, though effective, possess certain side effects upon continuous usage. Therefore, the search for natural compounds as an alternative to statins is on the rise. We hence performed a virtual screening of compounds from several edible foods that can effectively bind to HMG CoA reductase which is the key enzyme in cholesterol synthesis. 22 natural compounds and 6 already existing drugs were found to effectively bind to HMG CoA reductase. The binding site was analyzed to corroborate the exact region of interaction like that of statins. Pharmacokinetic properties were also analyzed, and it was concluded that the common foods that are consumed can offer potential alternatives to medication. Further studies to evaluate the enzyme inhibition is in pipeline to assure their activity in vitro which can in due course of time and can be proceeded for experimental verification.