Structure-Based Design of Biologically Active Compounds

The COVID-19 outbreak and the pandemic situation have hastened the research community to design a novel drug and vaccine against its causative organism, the SARS-CoV-2. The spike glycoprotein present on the surface of this pathogenic organism plays an immense role in viral entry and antigenicity. Hence, it is considered an important drug target in COVID-19 drug design. Several three-dimensional crystal structures of this SARS-CoV-2 spike protein have been identified and deposited in the Protein DataBank during the pandemic period. This accelerated the research in computer-aided drug designing, especially in the field of structure-based drug designing. This review summarizes various structure-based drug design approaches applied to this SARS-CoV-2 spike protein and its findings. Specifically, it is focused on different structure-based approaches such as molecular docking, high-throughput virtual screening, molecular dynamics simulation, drug repurposing, and target-based pharmacophore modelling and screening. These structural approaches have been applied to different ligands and datasets such as FDA-approved drugs, small molecular chemical compounds, chemical libraries, chemical databases, structural analogs, and natural compounds, which resulted in the prediction of spike inhibitors, spike-ACE-2 interface inhibitors, and allosteric inhibitors.

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Structure-Based Design of Biologically Active Compounds

Abstract: The past decades have witnessed tremendous progress in the detailed structural knowledge of proteins as potential or validated drug targets and the discovery of new drugs based on this wealth of knowledge progressed in parallel [...]

Cited by 3 publications

References 12 publications

Open Access Databases and Datasets for Computer‐Aided Drug Design. A Short List Used in the Molecular Modelling Group of the SIB

Open Access Databases and Datasets for Computer‐Aided Drug Design. A Short List Used in the Molecular Modelling Group of the SIB

Thiourea assisted recyclization of 1-(chloromethyl)dihydroisoquinolines: a convenient route to β-(o-thiazolylaryl)ethylamines

Structure based Drug Designing Approaches in SARS-CoV-2 Spike Inhibitor Design

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