Structure and dynamics of anacardic acid in hexane, ethanol, and carbon tetrachloride: a molecular dynamics investigation

Abstract

Context

Anacardic acid (AA), a key compound in cashew nut shell liquid, is used in medicines and food preservation because of its antimicrobial and antioxidant properties. AA has four forms: saturated, monoene, diene, and triene. Extracting these forms using different solvents is difficult through experiments. To solve this, molecular dynamics (MD) simulations are used to study how AA behaves in three solvents: hexane, ethanol, and carbon tetrachloride. The results show that ethanol forms stronger hydrogen bonds with AA and allows higher movement of AA molecules, making it a better solvent for extraction. These findings help in selecting efficient and sustainable solvents for AA extraction.

Methods

MD simulations utilize the Optimized Potential for Liquid Simulations force field to describe the interactions of AA with hexane, ethanol, and carbon tetrachloride. MD simulations are performed using GROMACS open-source package. Structural properties, such as radial distribution functions and hydrogen bonding, and transport properties, like mean square displacement (MSD), are studied to understand how AA behaves in each solvent. These simulations reveal detailed interactions between AA and the solvents, showing why ethanol works better for extraction.