Introduction to computer simulations in drug delivery: Current strategies and future prospects

The drug developmental pipeline in hit-to-lead modifications generates therapeutic moieties, which face major biopharmaceutical challenges including poor bioavailability, dose dumping, and inherent toxicity. Pharmaceutical drug development needs clinical translation by the industries to develop cost-effective dosage forms. These dosage forms should possess efficient targeting strategies and should be cost-efficient enough to be considered worthy by the clinicians and the patients. Moreover, the developed formulations also acquire acceptable safety efficient to tackle biopharmaceutical hurdles in drug delivery. Hence, computational simulations (CSs) play an important role in designing a robust and efficient delivery system of drugs. As they offer a forecast of formulation qualities prior to synthesis, molecular simulations are potential methods for in silico design of drug delivery formulations because they reduce the requirement for in vitro and in vivo research. A number of methods/software are available that runs on different mechanistic principles to initiate simulation task for developing a nanocarrier-based approach. The initial screening and risk capability analysis of drug-excipient interactions needs in-depth simulations to reduce cost and time. In a nutshell, molecular simulations are anticipated to play a significant role in the field of drug delivery and scale-up in formulation approaches. However, a coordinated effort from computational scientists, experimentalists, and industry personnel working on drug delivery is still needed to pinpoint specific applications for these simulations.