In vitro and in silico biological studies of novel thiazolo[3,2-a]pyrimidine-6-carboxylate derivatives

• Published in: Medicinal chemistry research Vol. 23; no. 1; pp. 168 - 180
• Main Authors: Umesha, Kundapura, Sarojini, Balladka K., Darshan Raj, Chenna G., Bhanuprakash, V., Yogisharadhya, R., Raghavendra, R., Khan, Mahmud T. H.
• Format: Journal Article
• Language: English
• Published: New York Springer US 2014; Springer Nature B.V
• Subjects: Antimicrobial activity; Biochemistry; Biomedical and Life Sciences; Biomedicine; Cell Biology; Docking; Hydrophobicity; Original Research; Pharmacology/Toxicology; tRNA; In vitro antimicrobial activity; In silico docking studies; Thiazolo[3,2; pyrimidine-6-carboxylate; In vitro antiviral activity
• ISSN: 1054-2523; 1554-8120
• DOI: 10.1007/s00044-013-0606-4

In the present study, we report the synthesis, characterization of new series of thiazolo[3,2- a ]pyrimidine-6-carboxylate derivatives 3a – f and 4a – f . The newly synthesized compounds were screened for in vitro antimicrobial and antiviral activities. The probable mode of action of these active compounds was determined through in silico docking study by docking the receptor methionyl-tRNA synthetase and human inosine-5′-monophosphate dehydrogenase (IMPDH) for antibacterial and antiviral activities, respectively. Among the compounds, 4c exhibited excellent in vitro antimicrobial activity against all tested strains with binding and docking energies −35.6 and −12.4 kcal/mol, respectively. The antiviral studies were carried out for the selected compounds in which 4a exhibited 73.69 and 54.42 % of inhibition of buffalopox and camelpox viruses, respectively. Furthermore, compound 4a showed minimum docking and binding energy along with the maximum hydrogen/hydrophobic interaction with IMPDH. The study contributes towards identification and screening of potential antimicrobial and antiviral agent’s against the pathogens.