Structure-Based Virtual Screening, Design, Synthesis and Biological Evaluation of 3-Sulfonamido Substituted Quinazolinones as Anti-Zika Viral Agents

Results And Discussion: Virtual Screening 100 quinazolinones structures were extracted from the CHEMBL database using various filters and these were subjected to virtual screening against HCV viral Protease (PDB ID: 2OC1) and Zika viral Protease(PDB ID: 5XGJ) by using PyRx software. [...]from the ab...

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Bibliographic Details
Published in:Journal of pharmaceutical sciences and research 2020-12, Vol.12 (12), p.1452-1465
Main Authors: Sanobar, Syeda Advia, Sreelatha, K, Sruthi, K, Sumakanth, M
Format: Article
Language:English
Subjects:
Acids
Analgesics
Design
NMR
Nuclear magnetic resonance
Pharmacokinetics
Proteins
R&D
Research & development
Zika virus
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Summary:Results And Discussion: Virtual Screening 100 quinazolinones structures were extracted from the CHEMBL database using various filters and these were subjected to virtual screening against HCV viral Protease (PDB ID: 2OC1) and Zika viral Protease(PDB ID: 5XGJ) by using PyRx software. [...]from the above results by virtual screening of quinazoline moieties with NS2B-NS3 protease of Zika virus which in turn is structurally similar to NS3/4A protease of HCV, it is understood that the following 5 hit molecules are having possible activity against Zika virus. Molecular Docking As the binding affinity studies between ligands and their receptors form the basis of physiological activity and pharmacological effects of chemical compounds. The compounds were characterized by IR, NMR and Mass Spectrometry. 3-Amino Quinazoline 4ones were synthesized by isosteric replacement of various 2-aryl benzamido-4-benzoxazin-4-one (3a-c) with hydrazine hydrate. 2-Substituted-4.ff-3,1-benzoxazin-4ones were in turn prepared by the reaction of anthranilic acid with various acid chlorides as shown in the scheme. (fig.6) Experimental Step 1: To a solution of anthranilic acid (1.37g, 0.01moles) in pyridine (30ml) was added benzoylchloride (2.8g, 0.02mol) and the mixture was stirred on magnetic stirrer for 1 hr at room temperature and then washed with 5% Sodium Carbonate solution (20ml) to remove the pyridine and unreacted benzoyl chloride, again washed with water and then filtered, dried to get the crude product and recrystallized with ethyl acetate and hexane mixture.
ISSN:0975-1459