Combination of Ethylene glycol and TBAB-mediated pyrimidine fused heterocyclic derivatives: Synthesis, in silico, and in vitro anti-diabetic and anti-microbial studies

Abstract

Pyrimidine-fused heterocyclic compounds exhibit pharmacological activity, including anti-diabetic and antibacterial, antifungal properties. This study involves the design and synthesis of pyrimidine-fused heterocyclic compounds in conjunction with ethylene glycol and TBAB. The synthesized compounds were then evaluated for their ability to inhibit the α-glucosidase enzyme and bacterial growth, aiming to reduce the consequences of diabetic mellitus (DM) and microbial infections. Antimicrobial assessments indicated that Compound VS9 exhibited efficacy against all four tested organisms: Escherichia coli, Bacillus cereus, Klebsiella pneumoniae, and Staphylococcus epidermidis. The test compounds VS9 and VS1 exhibited α-glucosidase inhibition with IC50 values of 166.52 nmol and 249.24 nmol, respectively. In silico studies, the molecule VS3 had the most favorable docking energy of −8.3 kcal/mol. Moreover, computational evaluations of drug likeness, ADME, and toxicity were conducted on the compounds, indicating that these chemical exhibits drug-like properties and possesses favorable ADME and toxicity profiles.