Docking Paradigm in Drug Design
| Autor: | A. V. Sulimov, Eugene E. Tyrtyshnikov, Danil C. Kutov, Vladimir B. Sulimov, I. S. Ilin, Anna S. Taschilova |
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| Rok vydání: | 2020 |
| Předmět: |
2019-20 coronavirus outbreak
Prescription Drugs Coronavirus disease 2019 (COVID-19) Computer science Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) Gene Expression Computational biology Antiviral Agents Protein Structure Secondary Structure-Activity Relationship Catalytic Domain Drug Discovery Humans Protease Inhibitors Protein Interaction Domains and Motifs Amino Acid Sequence Coronavirus 3C Proteases Quantum chemical SARS-CoV-2 Drug Repositioning General Medicine COVID-19 Drug Treatment Molecular Docking Simulation Docking (molecular) Drug Design Protein Binding |
| Zdroj: | Current topics in medicinal chemistry. 21(6) |
| ISSN: | 1873-4294 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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