In order to treat Coronavirus Disease 2019 (COVID-19), we predicted and implemented a drug delivery system (DDS) that can provide stable drug delivery through a computational approach including a clustering algorithm and the Schrödinger software. Six carrier candidates were derived by the proposed method that could find molecules meeting the predefined conditions using the molecular structure and its functional group positional information. Then, just one compound named glycyrrhizin was selected as a candidate for drug delivery through the Schrödinger software. Using glycyrrhizin, nafamostat mesilate (NM), which is known for its efficacy, was converted into micelle nanoparticles (NPs) to improve drug stability and to effectively treat COVID-19. The spherical particle morphology was confirmed by transmission electron microscopy (TEM), and the particle size and stability of 300–400 nm were evaluated by measuring DLSand the zeta potential. The loading of NM was confirmed to be more than 90% efficient using the UV spectrum.
【저자키워드】 COVID-19, machine learning, docking, in silico, Clustering, unsupervised learning, nafamostat, drug delivery system, computer-aided drug discovery, CADD, micelle nanoparticles, 【초록키워드】 coronavirus disease, Coronavirus disease 2019, Efficacy, glycyrrhizin, stability, Algorithm, nafamostat, Nafamostat mesilate, morphology, drug delivery system, molecular, molecules, information, transmission electron microscopy, functional group, zeta potential, candidate, treat, Schrodinger, TEM, approach, IMPROVE, predicted, evaluated, functional, condition, was selected, 【제목키워드】 drug, delivery, drug delivery system, novel, System,