Design and in-silico study of hydroxychloroquine and ivermectin malaria-based drug delivery system using liposomal and missile carriers

Malaria remains a major global infectious disease, contributing significantly to morbidity and mortality. Although various antimalarial drugs are available, their clinical application is often limited by severe side effects. Targeted drug delivery systems have been explored as a strategy to enhance therapeutic efficacy and minimize systemic toxicity. In this in-silico study, a liver-targeted drug delivery system for hydroxychloroquine and ivermectin was designed and modeled using liposomal carriers (dipalmitoyl phosphatidylcholine, DPPC) and micellar systems. Molecular dynamics simulations were conducted using GROMACS 2022.2 with the MARTINI coarse-grained force field. DPPC liposomes and polymeric micelles were modeled to assess drug encapsulation and delivery efficiency. Structural and dynamic properties, including moment of inertia (MOI), solvent-accessible surface area (SASA), and radial distribution function (RDF), were analyzed at various simulation stages. Supplementary laboratory validation was performed, involving liposome preparation, size characterization, encapsulation efficiency, and release kinetics. Simulations revealed that DPPC liposomes were highly effective for delivering hydroxychloroquine to the lysosomal compartment, while micelles were found to enhance ivermectin solubility in hydro philic environments. In vivo validation was not conducted, representing a key limitation. Nevertheless, valuable insights into the potential of liposomal and micellar carriers for targeted malaria therapy were provided. Further experimental studies are recommended to validate and refine these computational findings.

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