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Literature summary for 1.5.1.3 extracted from

  • Al-Wahaibi, L.H.; Shaik, A.; Elmorsy, M.A.; Abdelbaky, M.S.M.; Garcia-Granda, S.; Thamotharan, S.; Thiruvenkatam, V.; El-Emam, A.A.
    Structural insights of three 2,4-disubstituted dihydropyrimidine-5-carbonitriles as potential dihydrofolate reductase inhibitors (2021), Molecules, 26, 3286 .
    View publication on PubMedView publication on EuropePMC
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Inhibitors

Inhibitors Comment Organism Structure
2-[(2-ethoxyethyl)sulfanyl]-6-oxo-4-phenyl-1,6-dihydropyrimidine-5-carbonitrilemonohydrate docking score is -7.34 kcal/mol, interacts with Arg70, and Gln35, water-mediated interactions with Asn4 Homo sapiens
2-[[(4-nitrophenyl)methyl]sulfanyl]-6-oxo-4-propyl-1,6-dihydropyrimidine-5-carbonitrile docking score is -8.53 kcal/mol, interacts with Gln35, Asn64, and Ser59 via water, and with Val115, Phe34, Phe31 Homo sapiens
4-(2-methylpropyl)-2-[[(4-nitrophenyl)methyl]sulfanyl]-6-oxo-1,6-dihydropyrimidine-5-carbonitrile docking score is -8.34 kcal/mol, interacts with Gln35, Asn64, and Val8 via water Homo sapiens

Organism

Organism UniProt Comment Textmining
Homo sapiens
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