The Synthesis and Docking Study of Novel Compounds for Variola Virus

Zuhal Gercek, Suray Jumamyradova and Ahmet Mesut Senturk

European Journal of Advanced Chemistry Research, 2022, vol. 3, issue 2, 1-7

Abstract: Three novel compounds, namely, 4-amino-5-(2,3,4,5,6-pentahydroxy-1-(4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)hexyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one SG-3, 3-methyl-5-(2,3,4,5,6-pentahydroxy-1-(4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)hexyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one-(2H)-ylamino)buta noic acid SG-4 and 2-(4-oxo-5-(2,3,4,5,6-pentahydroxy-1-(4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)hexyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one-2-phenylacetic acid SG-6 were synthesized from easily available, inexpensive, environmentally friendly starting materials (glucose, amino acid and thiobarbutric acid) and characterized by 1H-NMR, 13C-NMR and mass spectroscopy. the molecular modelling of these compounds was studied in Crystal structure of vaccinia virus thymidylate kinase , for the treatment of variola. Their binding motifs and drug-like properties were investigated. Results show that all compounds confirmed appropriate binding free energies; between –9.71 and –10.11 Kcal/mol . Since the novel molecules have high ligand-receptor binding interactions, they can be a powerful alternative to FDA approved drug Cidofovir.

Keywords: amino acids; glucose; molecular docking; multi component reaction; thiobarbutric acid; virola virus (search for similar items in EconPapers)
Date: 2022
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Persistent link: https://EconPapers.repec.org/RePEc:epw:ejchem:v:3:y:2022:i:2:id:5096

DOI: 10.24018/ejchem.2022.3.2.96

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