Molecular Interaction Analysis of Lepidiomic Acid and 2‐Furan Carboxylic Acid 1‐Methyl Ester with Key Targets for Hyperlipidemia Treatment

ABSTRACT Aim: This study investigates the interaction of Lepidiomic acid and 2‐Furan carboxylic acid 1‐methyl ester with six receptor proteins linked to lipoprotein metabolism, aiming for potential hyperlipidemia management. Molecular docking results demonstrated strong binding affinity and stability, underscoring their therapeutic potential for developing novel hyperlipidemia treatments. Background: Lepidiomic acid is a polyhydroxylated pyranoid, and 2‐Furan carboxylic acid 1‐methyl ester belongs to Furanoids, also known as methyl 2‐furoate, is an organic compound that belongs to the class of furoic acid esters. It has the chemical formula C 6 H 6 O 3 and a molecular weight of 126.11 g/mol. It has a sweet, fruity, and fungal taste and has been detected in foods such as fruits, coffee, nuts, green vegetables, and cocoa. It has also been used to synthesize cis‐fused 5‐oxofuro[2,3‐b] furans and in the preparation of sesquiterpene lactone. Material and method: Molecular interactions of six molecular targets with Lepidiomic acid and 2‐Furan carboxylic acid 1‐methyl ester were identified and established by molecular simulation docking studies. Result: Lepidiomic acid's interaction with all receptors, i.e, human Retinoid X Receptor alpha, Human LXR‐beta, Aceyl CoA acryl transferase, PPAR delta, PON 1 Receptor is −5.89, −7.3, −8.0, −7.7, −5.8, respectively, and 2‐Furan carboxylic acid 1‐methyl ester interactions with receptors are −4.95, −5.0, −4.5, −4.5, −4.3. Conclusion: Both lipiodiomic acid and 2‐Furan carboxylic acid 1‐methyl ester showed interactions with all five receptors. However, Lepidiomic acid's interaction with Aceyl‐COA acryl transferase proved to be the highest with −8.0 docking score.