METHOD FOR IDENTIFYING NOVEL LOVASTATIN DERIVATIVES AS INHIBITORS OF HMG-COA REDUCTASE

Abstract

ABSTRACT A method (100) for identifying novel lovastatin derivatives as inhibitors of HMG-CoA reductase. Further, the method comprising conducting virtual screening of the ZINC database to select candidate lovastatin derivatives based on predicted binding affinities. Further, the method (100) comprising the steps of generating 2D and 3D structures of the selected derivatives for molecular docking analysis. Further, the method (100) comprising the steps of performing molecular docking of the derivatives into the active site of HMG-CoA reductase using AutoDock Vina to evaluate binding affinities and analyze interactions with amino acid residues. Further, the method (100) comprising the steps of conducting ADME analysis to assess pharmacokinetic properties and drug-likeness of the derivatives. Further, the method (100) comprising the steps of validating the results to confirm suitability for experimental testing as HMG-CoA re

Specification

Description:FIELD OF THE DISCLOSURE
[0001] This invention generally relates to the field of pharmaceutical chemistry and, in particular, to a method for identifying novel lovastatin derivatives that serve as inhibitors of HMG-CoA reductase, aimed at enhancing the efficacy of cholesterol-lowering therapies while minimizing side effects.
BACKGROUND
[0002] The subject matter discussed in the background section should not be assumed to be prior art merely as a result of its mention in the background section. Similarly, a problem mentioned in the background section or associated with the subject matter of the background section should not be assumed to have been previously recognized in the prior art. The subject matter in the background section merely represents different approaches, which in and of themselves may also correspond to implementations of the claimed technology.
[0003] The regulation of cholesterol levels in the human body is crucial for preventing cardiovascular diseases, which are among the leading causes o , C , Claims:1. A method (100) for identifying novel lovastatin derivatives as inhibitors of HMG-CoA reductase, the method comprising the steps of:
conducting virtual screening of the ZINC database to select candidate lovastatin derivatives based on predicted binding affinities;
generating 2D and 3D structures of the selected derivatives for molecular docking analysis;
performing molecular docking of the derivatives into the active site of HMG-CoA reductase using AutoDock Vina to evaluate binding affinities and analyze interactions with amino acid residues;
conducting ADME analysis to assess pharmacokinetic properties and drug-likeness of the derivatives; and
validating the results to confirm suitability for experimental testing as HMG-CoA reductase inhibitors.

2. The method (100) as claimed in claim 1, wherein the selected lovastatin derivatives exhibit a binding affinity greater than -8.0 kcal/mol when docked to the active site of HMG-CoA reductase.

Documents