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Current Topics in Medicinal Chemistry


ISSN (Print): 1568-0266
ISSN (Online): 1873-4294

Review Article

Docking Paradigm in Drug Design

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

Volume 21, Issue 6, 2021

Published on: 07 December, 2020

Page: [507 - 546] Pages: 40

DOI: 10.2174/1568026620666201207095626


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.

Graphical Abstract
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