Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase 1 inhibition
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computer-Aided Molecular Design"
DOI: 10.1007/s10822-017-0035-4
Abstract: There is a need for improved and generally applicable scoring functions for fragment-based approaches to ligand design. Here, we evaluate the performance of a computationally efficient model for inhibitory activity estimation, which is composed only of multipole electrostatic… read more here.
Keywords: fragment; pteridine reductase; brucei pteridine; trypanosoma brucei ... See more keywords
An integrated approach towards the discovery of novel non-nucleoside Leishmania major pteridine reductase 1 inhibitors.
Sign Up to like & getrecommendations! Published in 2017 at "European journal of medicinal chemistry"
DOI: 10.1016/j.ejmech.2017.03.043
Abstract: Despite the fact that Leishmania ssp are pteridine auxotrophs, Dihydrofolate Reductase-Thymidylate Synthase (DHFR-TS) inhibitors are ineffective against Leishmania major. On the other hand Pteridine Reductase 1 (PTR1) inhibitors proved to be lethal to the parasite.… read more here.
Keywords: leishmania major; reductase; pteridine; non nucleoside ... See more keywords
Identification of Novel Potential Inhibitors of Pteridine Reductase 1 in Trypanosoma brucei via Computational Structure-Based Approaches and in Vitro Inhibition Assays
Sign Up to like & getrecommendations! Published in 2019 at "Molecules"
DOI: 10.3390/molecules24010142
Abstract: Pteridine reductase 1 (PTR1) is a trypanosomatid multifunctional enzyme that provides a mechanism for escape of dihydrofolate reductase (DHFR) inhibition. This is because PTR1 can reduce pterins and folates. Trypanosomes require folates and pterins for… read more here.
Keywords: pteridine reductase; inhibition; reductase; trypanosoma brucei ... See more keywords