Molecular dynamics in pharmaceutical nanotechnology: simulating interactions and advancing applications
Anand B. Mundada, Prashanta Chandra Pradhan, Rajapandi Raju, Yeramanchi Sarah Sujitha, Parag A. Kulkarni, Pooja Anand Mundada, Ruchı Tıwarı, Pankaj Sharma
Abstract
Molecular Dynamics (MD) simulations are now widely utilized in pharmaceutical nanotechnology to gain deeper understanding of nanoscale processes imperative to drug design. This review has also detailed how MD simulation can be employed in the study of drug-nanocarrier interactions, controlling release of chemical compounds from drug delivery systems and increasing solubility and bioavailability of nanocarriers. Furthermore, MD contributes to examining the drug delivery systems, measuring the toxic effects, and determining biocompatibility of nanomedical systems. With the incorporation of artificial intelligence and the use of hybrid simulation systems, MD has gone a step ahead to model other niches of biology that make a tremendous opening to develop highly selective nanomedications. Nevertheless, with well-known issues such as computational constraints and the discrepancy between in silico and experiment results, MD remains a work in progress, with considerable promise for replacing or supplementing existing approaches to the development of precision medicine and nanomedicine, the continued progression of healthcare hopeful.