Brief introduction

Recent knowledge collected on drug molecules and their intermolecular interactions can be used to predict the mechanisms underlying the human physiological processes. In this scenario, computer-aided drug design (CADD) is commonly employed to facilitate the progression of potential inhibitor identification. Amongst the various computational approaches, pharmacophore modelling is classified as a decent technique to identify the lead inhibitors or drug molecules that fit chemically different structural classes. Besides, biological networks and designed biochemical mathematical models have been employed to explore the pharmacokinetics and pharmacodynamics in biological systems. Moreover, molecular dynamics (MD) simulation, a broadly used computational approach based on Newton’s equation of motion for a given system of atoms, delivers the information about protein–ligand interactions. Additionally, synthetic biology approach has been broadly employed as a precise and vigorous technique to accelerate the genome sequence data and reduction in DNA synthesis cost. Synthetic biology has been also reported to investigate the biological circuit and behaviour or the role of human physiological system. Prominently, the competences to design potential drugs are highly dependent on the fundamental understanding of drug molecules and their biochemical interactions. In this context, the gap between number of identified hit molecules and authentic or genuine drug molecules can be bridged by utilizing the recent bioinformatics approaches.