Article ; Online: Insight into Tyrosine-Containing Pharmaceuticals as Potential Inhibitors of SARS-CoV-2 3CL pro and NSP16
Chemistry, Vol 5, Iss 54, Pp 762-
Structural Analysis, Docking Studies, Molecular Dynamics Simulations, and Density Functional Theory Investigations
2023 Volume 777
Abstract: Tyrosine-containing pharmaceuticals’ (TPh) potential to inhibit SARS CoV-2 3-chymotrypsin-like proteases (3CL pro ) and nonstructural protein 16 (NSP16) has been explored using docking studies, molecular dynamics simulations, and density functional ... ...
Abstract | Tyrosine-containing pharmaceuticals’ (TPh) potential to inhibit SARS CoV-2 3-chymotrypsin-like proteases (3CL pro ) and nonstructural protein 16 (NSP16) has been explored using docking studies, molecular dynamics simulations, and density functional theory. The TPh with FDA approval showed excellent contact with the active site pockets of 3CLpro and NSP16. Their binding affinity scores ranged from −5.8 to −4.9 kcal/mol and −6.3 to −4.8 for 3CLpro and NSP16, respectively. A 100-ns molecular dynamics simulation confirmed the stability of the carbidopa/NSP16 complex and N-acetyl tyrosine with both target enzymes. Further, the HOMO-LUMO transitions, molecular orbitals, and dipole moments of carbidopa, droxidopa, and N-acetyl tyrosine were computed using density functional theory (DFT). Considering N-acetyl tyrosine and carbidopa’s substantial inhibitory activity, it is recommended to investigate them further in order to explore their application for the treatment of COVID-19 or any other coronaviruses in the future. |
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Keywords | coronavirus ; N-acetyl tyrosine ; nonstructural protein 16 ; chemical reactivity descriptors ; Chemistry ; QD1-999 |
Subject code | 541 |
Language | English |
Publishing date | 2023-04-01T00:00:00Z |
Publisher | MDPI AG |
Document type | Article ; Online |
Database | BASE - Bielefeld Academic Search Engine (life sciences selection) |
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