Molecules · 2020 · 25 citations · 41 references
PharmacyMedicinal ChemistryPharmacologyComputational Medicinal ChemistryDrug DiscoveryEnzymologyAnthelmintic PharmacologyAntiparasitic AgentsAntiparasitic PharmacologyEnzyme InhibitionNatural Product Drug DiscoveryPotency OptimizationAntileishmanial TreatmentAntimalarial AgentsAntimalarial Drug DevelopmentAntiparasitic Drug DiscoveryEmerging Antiparasitic AgentsEnzymesLeishmaniasis PathogenesisNovel Antiparasitic Compound Classes
Caffeic acid and related natural compounds were previously described as Leishmania amazonensis arginase (L-ARG) inhibitors, and against the whole parasite in vitro. In this study, we tested cinnamides that were previously synthesized to target human arginase. The compound caffeic acid phenethyl amide (CAPA), a weak inhibitor of human arginase (IC50 = 60.3 ± 7.8 μM) was found to have 9-fold more potency against L-ARG (IC50 = 6.9 ± 0.7 μM). The other compounds that did not inhibit human arginase were characterized as L-ARG, showing an IC50 between 1.3–17.8 μM, and where the most active was compound 15 (IC50 = 1.3 ± 0.1 μM). All compounds were also tested against L. amazonensis promastigotes, and only the compound CAPA showed an inhibitory activity (IC50 = 80 μM). In addition, in an attempt to gain an insight into the mechanism of competitive L-ARG inhibitors, and their selectivity over mammalian enzymes, we performed an extensive computational investigation, to provide the basis for the selective inhibition of L-ARG for this series of compounds. In conclusion, our results indicated that the compounds based on cinnamoyl or 3,4-hydroxy cinnamoyl moiety could be a promising starting point for the design of potential antileishmanial drugs based on selective L-ARG inhibitors.
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Constant pressure molecular dynamics algorithms
Glenn Martyna, Douglas J. Tobias, Michael L. Klein · The Journal of Chemical Physics · 1994 · 5.9K citations
Natural Sciences, Chemistry, Physics +13
George A. Kaminski, Richard A. Friesner, Julian Tirado‐Rives et al. · The Journal of Physical Chemistry B · 2001 · 4.1K citations