Computational Biology and Bioinformatics in Anti-SARS-CoV-2 Drug Development

Abstract

While humankind is moving through the perfect storm of the COVID-19 pandemic, it is becoming clear that the pandemic-associated challenges represent a trial-ground for many branches of modern science and technology. Computational biology and bioinformatics are not an exception to this rule, and it is impossible to imagine research on SARS-CoV-2 and COVID-19 without using computational tools. The applications of computational biology and bioinformatics in this field range from the elaboration of specialized SARS-CoV-2-related computational tools and databases and means for data retrieval and big data analysis, to utilization of various bioinformatics tools for sequence-similarity and phylogenetic investigations, analysis of the outputs of high-throughput “omics” technologies (including genomics, microbiomics, proteomics, and many other omics areas). These applications also include: drug repurposing and finding potential novel compounds from ligand libraries, natural products, short peptides, and RNA-Seq Next Generation Sequencing; finding targets for drug design and identification of lead compounds, and immunoinformatics; computational structural biology that provides crucial information on the 3D structures and critical residues/mutations in SARS-CoV-2 proteins, implicated in infectivity; molecular recognition, and susceptibility to a host, and provides means for docking and large-scale virtual screening of multiple small molecules to find promising candidate SARS-CoV-2 inhibitors. This chapter represents some of the applications of computational biology and bioinformatics in SARS-CoV-2-related research.