density functional theory, adme and docking studies of some tetrahydropyrimidine-5- carboxylate derivatives

Pyrimidine derivatives have a wide application. these derivatives act as dihydrofolate reductase inhibitors, and are an important class of drugs, as evidenced by their usage as antimicrobial, anti-malarial, and anti-cancer agents. the aim of this study was to design a new series of tetrahydropyrimidine-5- carboxylate derivatives as anti-bacterial dihydrofolate reductase [dhfr] inhibitors using density functional theory [dft] studies and molecular docking against two enzymes dhfr inhibitors and dnagyrase. also, the pharmacokinetic parameters absorption, distribution, metabolism, and excretion [adme] were predicated. the scores of the docking studies showed all compounds have good interactions with the [dhfr] as well as drug likeness.