Docking Paradigm in Drug Design.
Curr Top Med Chem
; 21(6): 507-546, 2021.
Article
in English
| MEDLINE | ID: covidwho-969520
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
Full text:
Available
Collection:
International databases
Database:
MEDLINE
Main subject:
Antiviral Agents
/
Protease Inhibitors
/
Prescription Drugs
/
Molecular Docking Simulation
/
Coronavirus 3C Proteases
/
SARS-CoV-2
Limits:
Humans
Language:
English
Journal:
Curr Top Med Chem
Journal subject:
Chemistry
Year:
2021
Document Type:
Article
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