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Potential COVID-19 Drug Candidates Based on Diazinyl-Thiazol-Imine Moieties: Synthesis and Greener Pastures Biological Study.
- Source :
-
Molecules (Basel, Switzerland) [Molecules] 2022 Jan 13; Vol. 27 (2). Date of Electronic Publication: 2022 Jan 13. - Publication Year :
- 2022
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Abstract
- A novel series of 1-aryl- N -[4-phenyl-5-(arylazo)thiazol-2-yl)methanimines has been synthesized via the condensation of 2-amino-4-phenyl-5-arylazothiazole with various aromatic aldehydes. The synthesized imines were characterized by spectroscopic techniques, namely <superscript>1</superscript> H and <superscript>13</superscript> C-NMR, FTIR, MS, and Elemental Analysis. A molecular comparative docking study for 3a-f was calculated, with reference to two approved drugs, Molnupiravir and Remdesivir, using 7BQY (M <superscript>pro</superscript> ; PDB code 7BQY; resolution: 1.7 A°) under identical conditions. The binding scores against 7BQY were in the range of -7.7 to -8.7 kcal/mol for 3a-f . The high scores of the compounds indicated an enhanced binding affinity of the molecules to the receptor. This is due to the hydrophobic interactions and multi-hydrogen bonds between 3a-f ligands and the receptor's active amino acid residues. The main aim of using in silco molecular docking was to rank 3a-f with respect to the approved drugs, Molnupiravir and Remdesivir, using free energy methods as greener pastures. A further interesting comparison presented the laydown of the ligands before and after molecular docking. These results and other supporting statistical analyses suggested that ligands 3a-f deserve further investigation in the context of potential therapeutic agents for COVID-19. Free-cost, PASS, SwissADME, and Way2drug were used in this research paper to determine the possible biological activities and cytotoxicity of 3a-f .
- Subjects :
- Adenosine Monophosphate analogs & derivatives
Adenosine Monophosphate chemistry
Alanine analogs & derivatives
Alanine chemistry
Antiviral Agents chemical synthesis
Antiviral Agents pharmacokinetics
Antiviral Agents toxicity
Binding Sites
Computer Simulation
Coronavirus 3C Proteases chemistry
Cytidine analogs & derivatives
Cytidine chemistry
Hydroxylamines chemistry
Imines chemical synthesis
Imines pharmacokinetics
Imines toxicity
Molecular Docking Simulation
SARS-CoV-2 drug effects
Thiazoles chemical synthesis
Thiazoles pharmacokinetics
Thiazoles toxicity
Antiviral Agents chemistry
Imines chemistry
Thiazoles chemistry
COVID-19 Drug Treatment
Subjects
Details
- Language :
- English
- ISSN :
- 1420-3049
- Volume :
- 27
- Issue :
- 2
- Database :
- MEDLINE
- Journal :
- Molecules (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 35056802
- Full Text :
- https://doi.org/10.3390/molecules27020488