Molecular Modeling Tool Application in Micro- and Macromolecule therapeutics − An Updated Review

Abstract

Introduction: Computational-based simulations are useful in designing better drug carriers and to solve the practical issues in the area of diffusion, dynamics, and drug delivery systems. Molecular simulation techniques allow direct visualization of the processes and rectify the interactions involved at a molecular scale level. Aim: Computational techniques are used for the prediction of the binding of drug molecules to receptors and dynamics between drug molecule and its carrier entailing an essential role to minimize the cost of investment in the design and development of the drug. This review will emphasize the various molecular modeling tools and its applications in micro- and macrodurg designs at therapeutics level. Materials and methods: Various scales of molecular modeling such as quantum scale, atomic scale, mesoscopic scale, macro scale, as well as different quantum tools such as quantum mechanics (QM), hybrid QM/molecular mechanics, and computer tooling in drug designs. Results and discussions: The current review emphasizes the applications of drug designs in area of design of chemical structures, visualization of molecular structure, predictions of molecular conformations, interaction of macromolecular receptors, interactions of drug–receptor, study of molecular properties, drug–excipient interactions, quantitative structure–activity relationship, lead molecule generation, pharmacophoric pattern, computational pharmaceutics in drug delivery, shape and charge for self-assembled polymer, etc.