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In Silico Identification of Potential Inhibitors of the SARS-CoV-2 Main Protease among a PubChem Database of Avian Infectious Bronchitis Virus 3CLPro Inhibitors.
- Source :
-
Biomolecules (2218-273X) . Jun2023, Vol. 13 Issue 6, p956. 17p. - Publication Year :
- 2023
-
Abstract
- Remarkable structural homologies between the main proteases of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and the avian infectious bronchitis virus (IBV) were revealed by comparative amino-acid sequence and 3D structural alignment. Assessing whether reported IBV 3CLPro inhibitors could also interact with SARS-CoV-2 has been undertaken in silico using a PubChem BioAssay database of 388 compounds active on the avian infectious bronchitis virus 3C-like protease. Docking studies of this database on the SARS-CoV-2 protease resulted in the identification of four covalent inhibitors targeting the catalytic cysteine residue and five non-covalent inhibitors for which the binding was further investigated by molecular dynamics (MD) simulations. Predictive ADMET calculations on the nine compounds suggest promising pharmacokinetic properties. [ABSTRACT FROM AUTHOR]
- Subjects :
- *AVIAN infectious bronchitis virus
*SARS-CoV-2
*VIRUS inhibitors
*DATABASES
Subjects
Details
- Language :
- English
- ISSN :
- 2218273X
- Volume :
- 13
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Biomolecules (2218-273X)
- Publication Type :
- Academic Journal
- Accession number :
- 164576222
- Full Text :
- https://doi.org/10.3390/biom13060956