Docking Paradigm in Drug Design

Author(s): Vladimir B. Sulimov*, Danil C. Kutov, Anna S. Taschilova, Ivan S. Ilin, Eugene E. Tyrtyshnikov, Alexey V. Sulimov

Journal Name: Current Topics in Medicinal Chemistry

Volume 21 , Issue 6 , 2021


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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.

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Article Details

VOLUME: 21
ISSUE: 6
Year: 2021
Published on: 08 April, 2021
Page: [507 - 546]
Pages: 40
DOI: 10.2174/1568026620666201207095626
Price: $65

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