Abstract

Drug delivery using nanocarriers has gained significant attention due to its potential to enhance drug efficacy, reduce side effects, and improve patient compliance. Understanding the interaction between drugs and nanocarriers is crucial for predicting drug release kinetics and optimizing therapeutic outcomes. This paper reviews and discusses various computational and experimental approaches for modeling drug-carrier interactions and their impact on drug release from nanocarriers. Molecular dynamics simulations, quantum mechanics calculations, and in vitro/in vivo studies have been utilized to elucidate the complex mechanisms governing drug loading, encapsulation, and release. The interplay of factors such as drug physicochemical properties, carrier composition, and environmental conditions is explored. This review provides insights into the current state of drug-carrier interaction modeling and highlights future directions for advancing the design of nanocarrier-based drug delivery systems.