Design and characterizations of pH-responsive drug delivery vehicles using molecular docking

ABSTRACT Performing wet bench experiments to search for lead molecules for drug delivery is a long and tedious process where computational tools have played a crucial role. Molecular docking studies have been carried out for selecting the nanocarrier, and the results of the computational studies have been validated using the model protein Ova albumin and anticancer drug 5-Fluorouracil (5-FU) with mesoporous silica (MSNPs) and chitosan nanoparticles (CSNPs) as the nanocarriers. Formulated nanocarriers were tested for in-vitro release, which showed a sustained release of the drugs. In-vitro studies on the lung cancer cell line A459 revealed excellent biocompatibility and non-toxic nature of the designed drug delivery system. This chitosan nanoparticle-based drug delivery system could have the potential for chemotherapeutic treatment of cancer.