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.