TY - JOUR ID - 147985 TI - Density functional theory, ADME and docking studies of some tetrahydropyrimidine-5- carboxylate derivatives JO - Eurasian Chemical Communications JA - ECC LA - en SN - 2717-0535 AU - Hantoush, Ali Majeed AU - Najim, Zaheda Ahmed AU - Abachi, Faris T. AD - Department of Pharmaceutical Chemistry, College of Pharmacy, University of Albayan, Baghdad, Iraq AD - Department of Chemistry, College of Education of Pure Science, University of Mosul, Mosul, Iraq AD - Department of Pharmaceutical Chemistry, College of Pharmacy, University of Mosul, Mosul, Iraq Y1 - 2022 PY - 2022 VL - 4 IS - 8 SP - 778 EP - 789 KW - DHFR inhibitors KW - DFT studies KW - pyrimidine derivatives KW - ADME DO - 10.22034/ecc.2022.333898.1374 N2 - 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 anti-microbial, 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. UR - https://www.echemcom.com/article_147985.html L1 - https://www.echemcom.com/article_147985_c0ebdc09ef9eb683cbdd58ccfbb4229a.pdf ER -