Open AccessComparative synthetic study, in silico screening and biological evaluation of some substituted tetrahydropyrimidine-2-one derivatives as potential DHFR inhibitors
Author(s) -
M. S. Bhosale,
K. Saravanan
Publication year - 2022
Publication title -
international journal of health sciences (ijhs) (en línea)
Language(s) - English
Resource type - Journals
eISSN - 2550-6978
pISSN - 2550-696X
DOI - 10.53730/ijhs.v6ns3.6198
Subject(s) - combinatorial chemistry , pyrimidine , in silico , antifungal , microwave , chemistry , docking (animal) , materials science , stereochemistry , biochemistry , biology , computer science , medicine , telecommunications , nursing , microbiology and biotechnology , gene
In present study we have selected pyrimidine scaffold to design and develop some DHFR inhibitors as potential antibacterial and antifungal agents. The designed derivatives were first screened through ADMET property calculations and then those possess drug-likeness properties were subjected for the molecular docking studies. The derivatives which were found to be significant DHFR inhibition potential were subjected for the synthesis followed by spectral analysis and biological evaluation. From this virtual screening, it was concluded that all the compounds possess drug-like properties and hence were subjected to molecular docking studies. The selected derivatives were synthesized and subjected for in vitro biological evaluation. The comparative study for synthesis of the derivatives such as conventional, ultrasonic, microwave synthesis was carried out. It was also observed that yield of the compound was very good in microwave assisted synthesis i.e. 73.24% which is almost 30-40% more than that of the conventional and ultrasonic method. In mass spectrum it was observed that, product obtained through microwave method was completely pure and did not displayed any peak of starting material, whereas product obtained through conventional and ultrasonic method showed presence of starting material.