Chapter 11 - Molecular docking and molecular dynamic simulation approaches for drug development and repurposing of drugs for severe acute respiratory syndrome-Coronavirus-2

Abstract

The world is witnessing the impact of deadly disease outbreaks in the form of the novel severe acute respiratory syndrome (SARS) like Coronavirus disease-2019 (COVID-19) pandemic. Since the beginning of the 21st century, we have witnessed several other disease outbreaks (e.g., SARS, H1N1, Zika virus disease, and Ebola virus epidemics), which have significantly affected our healthcare systems and socioeconomic profile. To fight against these disease outbreaks, the research and development (R&D) sectors are continuously working to develop putative therapeutic modules across the globe. In this context, computational tools further corroborated the drug design and development process. The in silico approaches particularly molecular docking and molecular dynamics simulation received considerable attention in identifying putative drug candidates and thus critically revolutionized the drug development pipelines. As compared to classical pharmacology-based approaches, the reverse pharmacology-based approaches in combination with high throughput computational tools (computer-aided drug designing, quantitative structure–activity relationship studies) have transformed the drug screening timeline thereby minimizing the manpower, cost, and drug development process by 50%–60%. The concept of drug repurposing, that is, utilizing old and clinically-approved drug molecules become a household proposition in R&D sectors by minimizing the drug development cost and timelines. In this review, we emphasized the role of computational-based approaches particularly molecular docking and simulations in designing novel drug candidates to mitigate potential health hazards associated with SARS-CoV-2. Apart from this, we have also emphasized the translational research pipelines being developed to translate the in silico data into the market for human consumption.