Insights into soy Protein-Based drug delivery vehicles via molecular dynamic simulation

Abstract

Protein-based drug carriers have emerged as promising candidates for efficient drug delivery among various colloidal carrier systems due to their low cytotoxicity, abundance, renewability, diverse functional groups and interactions, and high drug loading capacity. In this study, the molecular dynamics (MD) simulations are conducted to investigate the surface-governed mechanisms of soy protein as a drug delivery vehicle using allyl isothiocyanate (AITC) as the model drug. The interaction strengths between protein and AITCs are characterized, and the loading capacities of the protein molecules are calculated and compared with experimental results. Our findings reveal that both nonpolar and polar functional groups on the protein have the ability to adsorb AITCs, but the polar residues primarily facilitate stable attachment of the drug molecules through the electrostatic (dipole–dipole) interactions. Furthermore, tunable loading capability of soy protein drug carrier is observed by modifying its surface through two types of denaturation treatments: heat denaturation and breaking of disulfide bonds. Both denaturation approaches are found to increase the exposure of polar active sites, thereby enhancing the loading efficiency of the protein carriers. These findings contribute to the advancement and application of biodegradable protein-based drug carriers.