Article ; Online: Interactions Between Remdesivir, Ribavirin, Favipiravir, Galidesivir, Hydroxychloroquine and Chloroquine with Fragment Molecular of the COVID-19 Main Protease with Inhibitor N3 Complex (PDB ID:6LU7) Using Molecular Docking.
Journal of nanoscience and nanotechnology
2020 Volume 20, Issue 12, Page(s) 7311–7323
Abstract: We started a study on the molecular docking of six potential pharmacologically active inhibitors compounds that can be used clinically against the COVID-19 virus, in this case, remdesivir, ribavirin, favipiravir, galidesivir, hydroxychloroquine and ... ...
| Abstract | We started a study on the molecular docking of six potential pharmacologically active inhibitors compounds that can be used clinically against the COVID-19 virus, in this case, remdesivir, ribavirin, favipiravir, galidesivir, hydroxychloroquine and chloroquine interacting with the main COVID-19 protease in complex with a COVID-19 N3 protease inhibitor. The highest values of affinity energy found in order from highest to lowest were chloroquine (CHL), hydroxychloroquine (HYC), favipiravir (FAV), galidesivir (GAL), remdesivir (REM) and ribavirin (RIB). The possible formation of hydrogen bonds, associations through London forces and permanent electric dipole were analyzed. The values of affinity energy obtained for the hydroxychloroquine ligands was -9.9 kcal/mol and for the chloroquine of -10.8 kcal/mol which indicate that the coupling contributes to an effective improvement of the affinity energies with the protease. Indicating that, the position chosen to make the substitutions may be a pharmacophoric group, and cause changes in the protease. |
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| MeSH term(s) | Adenine/administration & dosage ; Adenine/analogs & derivatives ; Adenine/chemistry ; Adenine/pharmacology ; Adenosine Monophosphate/administration & dosage ; Adenosine Monophosphate/analogs & derivatives ; Adenosine Monophosphate/chemistry ; Adenosine Monophosphate/pharmacology ; Alanine/administration & dosage ; Alanine/analogs & derivatives ; Alanine/chemistry ; Alanine/pharmacology ; Amides/administration & dosage ; Amides/chemistry ; Amides/pharmacology ; Antiviral Agents/administration & dosage ; Antiviral Agents/chemistry ; Antiviral Agents/pharmacology ; Betacoronavirus/drug effects ; Betacoronavirus/enzymology ; Binding Sites ; Chloroquine/administration & dosage ; Chloroquine/chemistry ; Chloroquine/pharmacology ; Coronavirus Infections/drug therapy ; Coronavirus Infections/virology ; Cysteine Endopeptidases/chemistry ; Drug Interactions ; Humans ; Hydrogen Bonding ; Hydroxychloroquine/administration & dosage ; Hydroxychloroquine/chemistry ; Hydroxychloroquine/pharmacology ; Ligands ; Molecular Docking Simulation ; Nanotechnology ; Pandemics ; Pneumonia, Viral/drug therapy ; Pneumonia, Viral/virology ; Protease Inhibitors/administration & dosage ; Protease Inhibitors/chemistry ; Protease Inhibitors/pharmacology ; Pyrazines/administration & dosage ; Pyrazines/chemistry ; Pyrazines/pharmacology ; Pyrrolidines/administration & dosage ; Pyrrolidines/chemistry ; Pyrrolidines/pharmacology ; Ribavirin/administration & dosage ; Ribavirin/chemistry ; Ribavirin/pharmacology ; Static Electricity ; Viral Nonstructural Proteins/antagonists & inhibitors ; Viral Nonstructural Proteins/chemistry |
| Chemical Substances | Amides ; Antiviral Agents ; Ligands ; Protease Inhibitors ; Pyrazines ; Pyrrolidines ; Viral Nonstructural Proteins ; remdesivir (3QKI37EEHE) ; Adenosine Monophosphate (415SHH325A) ; Ribavirin (49717AWG6K) ; Hydroxychloroquine (4QWG6N8QKH) ; Chloroquine (886U3H6UFF) ; 3C-like proteinase, Coronavirus (EC 3.4.22.-) ; Cysteine Endopeptidases (EC 3.4.22.-) ; favipiravir (EW5GL2X7E0) ; Adenine (JAC85A2161) ; Alanine (OF5P57N2ZX) ; immucillin A (OLF97F86A7) |
| Keywords | covid19 |
| Language | English |
| Publishing date | 2020-07-23 |
| Publishing country | United States |
| Document type | Journal Article |
| ISSN | 1533-4899 |
| ISSN (online) | 1533-4899 |
| DOI | 10.1166/jnn.2020.18955 |
| Database | MEDical Literature Analysis and Retrieval System OnLINE |
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