Computational Identification of Natural Compounds as Potential Inhibitors for HMGCoA Reductase

Elevated cholesterol levels in the body contribute significantly to cardiovascular diseases by narrowing the arteries and impeding blood flow. Although statins are currently effective in treating this condition, they can have adverse effects with prolonged use. As a result, there is a growing interest in finding natural compounds as alternatives to statins. To explore this, we conducted a virtual screening of compounds from various edible foods to identify those that can bind effectively to HMG CoA reductase, the key enzyme in cholesterol synthesis. Our screening identified 22 natural compounds and 6 existing drugs that exhibit strong binding to HMG CoA reductase. We analyzed the binding site to determine the precise region of interaction, similar to that of statins. Additionally, we assessed the compounds’ pharmacokinetic properties and concluded that commonly consumed foods have the potential to offer alternative options to medication. Future studies will focus on evaluating enzyme inhibition in vitro to confirm their activity, and experimental verification will follow in due course.