A Mini-Review on the Application of Computational Strategies in Multi-Armed Star-PEG Polymeric Micelles for Drug Delivery

Polymeric micelles (PM) are amphiphilic block copolymers that can form nanoscopic core/shell structures, making them highly effective for drug delivery systems (DDS). Multi-armed starshaped poly(ethylene glycol) (PEG) polymers, a promising type of PM, provide a regulated release of drugs and can be integrated with numerous endpoints to create multifunctional drug delivery systems capable of transporting a large number of drugs. Star-PEG polymers can also be cross-linked to create three dimensional hydrogels with variable functionalities and sizes, increasing blood flow and reducing unanticipated drug release. In this review, we present state-of-the-art computational tools for analyzing drug pharmacokinetic profiles and identifying molecular interactions critical for successful drug encapsulation in star-PEG PM. By taking into account the features described, academic and industrial researchers can identify novel interrelationships in PM and maximize their capabilities as DDSs for systemic administration, ultimately enhancing the medicinal qualities of drug delivery. The main objective of this critical review is to encourage further exploration of the intriguing concept of using polymers for tailored drug delivery. Four remarkable computational methods have been used in investigating the potential of star-shaped poly(ethylene glycols) (PEG) for drug delivery. These methods include Hildebrand and Hansen solubility parameters, Flory-Huggins solution theory, molecular dynamics, and quantitative structure-property relationship. It is expected that a thorough study of drug encapsulation will shed light on the possibilities of developing novel stars PEG for human consumption.image