title: A quantum chemical study on the mechanism of glycinamide ribonucleotide transformylase inhibitor: 10-Formyl-5,8,10-trideazafolic acid.
abstract: A density functional theory (DFT) study is presented on the reaction mechanism of glycinamide ribonucleotide (GAR) with 10-formyl-5,8,10-trideazafolic acid (10f-TDAF), which is an inhibitor designed for GAR transformylase (GAR Tfase). There are three different paths for this system and the results indicate that inhibitor 10f-TDAF can form a very stable intermediate with the substrate GAR or generate an imine bond with GAR by elimination of water. The results have verified the presumption from available experiments and implied that 10f-TDAF would be an important target for anti-neoplastic intervention.
authors.affiliation: School of Chemistry and Materials Science, Yantai Normal University, Yantai 264025, China. qiaoqa@sdu.edu.cn
authors.forename: Qing-An
authors.initials: QA
authors.lastname: Qiao
authors.forename: Yueqing
authors.initials: Y
authors.lastname: Jin
authors.forename: Chuanlu
authors.initials: C
authors.lastname: Yang
authors.forename: Zhihong
authors.initials: Z
authors.lastname: Zhang
authors.forename: Meishan
authors.initials: M
authors.lastname: Wang
mesh_terms: D002384:Catalysis; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D005971:Glutamates / Q000737:chemistry* / Q000494:pharmacology; D005998:Glycine / Q000031:analogs & derivatives / Q000138:chemical synthesis / Q000737:chemistry; D008956:Models, Chemical; D015394:Molecular Structure; D051026:Phosphoribosylglycinamide Formyltransferase / Q000037:antagonists & inhibitors; D011789:Quantum Theory; D011799:Quinazolines / Q000737:chemistry* / Q000494:pharmacology; D012265:Ribonucleotides / Q000138:chemical synthesis / Q000737:chemistry; D013237:Stereoisomerism
chemical_list: D004791:Enzyme Inhibitors; D005971:Glutamates; D011799:Quinazolines; D012265:Ribonucleotides; C402896:glycinamide ribonucleotide; C109263:10-formyl-5,8-10-trideazafolic acid; D051026:Phosphoribosylglycinamide Formyltransferase; D005998:Glycine