Drug-Nanoparticle Composites: A Predictive Model for Mass Loading

摘要

Polymeric nanoparticles represent attractive targets for the controlled delivery of therapeutic drugs. Drug-nanoparticle conjugates are convenient targets to enhance solubility and membrane permeability of drugs, prolong circulation time and minimize non-specific uptake. The behavior of drugs-loaded nanoparticles is governed by various factors. Understanding of these effects is very important for design of drug-nanoparticle systems, that could be suitable for treating the particular diseases. The aim of the current study is a complementary molecular docking followed by quantitative structure-activity relationships modeling for drugs payload on polymeric nanoparticles. Twenty-one approved drugs were considered. Docking of drugs was performed towards a simplified polymeric surface. Binding energies agreed well with the observed mass loading. Quantitative structure-activity relationships model supported this data. Effects of electronegativity and hydrophobicity were discussed. Developed model may contribute to the development of other useful nano-sized polymeric drug carriers to deliver a spectrum of therapeutic and imaging agents for medical purposes.