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Docking Paradigm in Drug Design

[ Vol. 21 , Issue. 6 ]

Author(s):

Vladimir B. Sulimov*, Danil C. Kutov, Anna S. Taschilova, Ivan S. Ilin, Eugene E. Tyrtyshnikov and Alexey V. Sulimov   Pages 507 - 546 ( 40 )

Abstract:


Docking is in demand for the rational computer aided structure based drug design. A review of docking methods and programs is presented. Different types of docking programs are described. They include docking of non-covalent small ligands, protein-protein docking, supercomputer docking, quantum docking, the new generation of docking programs and the application of docking for covalent inhibitors discovery. Taking into account the threat of COVID-19, we present here a short review of docking applications to the discovery of inhibitors of SARS-CoV and SARS-CoV-2 target proteins, including our own result of the search for inhibitors of SARS-CoV-2 main protease using docking and quantum chemical post-processing. The conclusion is made that docking is extremely important in the fight against COVID-19 during the process of development of antivirus drugs having a direct action on SARS-CoV-2 target proteins.

Keywords:

Docking, Global optimization, Quantum docking, Inhibitors, CADD, SARS-CoV-2, COVID-19, Mpro.

Affiliation:

Research Computer Center of Lomonosov Moscow State University, Moscow, Research Computer Center of Lomonosov Moscow State University, Moscow, Research Computer Center of Lomonosov Moscow State University, Moscow, Research Computer Center of Lomonosov Moscow State University, Moscow, Institute of Numerical Mathematics of Russian Academy of Sciences, Moscow, Research Computer Center of Lomonosov Moscow State University, Moscow

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