The Synthesis and Docking Study of Novel Compounds for Variola Virus

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)butanoic 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.