An Amalgamated in silico Approach to Screen Lipid Lowering Herbs towards Developing Antilipidemic Polyherbal Formulation

Background

Atherosclerotic Cardiovascular Disease (ASCVD) is largely caused by hyperlipidemia, characterized by high cholesterol and triglyceride levels. Standard treatments like statins face limitations such as intolerance and poor adherence. This study uses amalgamated in silico techniques to screen and identify potential lipid-lowering phytoconstituents from traditional medicinal herbs to develop safe polyherbal formulations.

Materials and Methods

A multi-tiered virtual screening narrowed 708 antilipidemic plants to 64 Indian species. Allium cepa was selected for detailed screening, and a library of 52 phytoconstituents was evaluated for drug-likeness, ADMET, and molecular docking against prominent lipid-lowering targets (PPAR-Ƴ, Squalene synthase, and HMG-CoA reductase).

Results

Fourteen safe candidates were identified through toxicity evaluation. IMPHY012524 was identified as a potential lead with a substantial binding affinity to PPAR-Ƴ (-6.717 kcal/mol), comparable to Pravastatin (-6.76 kcal/mol). IMPHY015116 also emerged as a multi-target candidate.

Conclusion

The findings highlight multi-target potential constituents that may be optimized further for safe antilipidemic medicine development.