Schwertz, Geoffrey; Frei, Michelle S.; Witschel, Matthias C.; Rottmann, Matthias; Leartsakulpanich, Ubolsree; Chitnumsub, Penchit; Jaruwat, Aritsara; Ittarat, Wanwipa; Schaefer, Anja; Aponte, Raphael A.; Trapp, Nils; Mark, Kerstin; Chaiyen, Pimchai; Diederich, Francois published an article in 2017, the title of the article was Conformational Aspects in the Design of Inhibitors for Serine Hydroxymethyltransferase (SHMT): Biphenyl, Aryl Sulfonamide, and Aryl Sulfone Motifs.Computed Properties of 53136-21-3 And the article contains the following content:
Malaria remains a major threat to mankind due to the perpetual emergence of resistance against marketed drugs. Twenty-one pyrazolopyran-based inhibitors bearing terminal biphenyl, aryl sulfonamide, or aryl sulfone motifs were synthesized and tested towards serine hydroxymethyltransferase (SHMT), a key enzyme of the folate cycle. The best ligands inhibited Plasmodium falciparum (Pf) and Arabidopsis thaliana (At) SHMT in target, as well as PfNF54 strains in cell-based assays in the low nanomolar range (18-56 nM). Seven cocrystal structures with P. vivax (Pv) SHMT were solved at 2.2-2.6 脜 resolution The authors observed an unprecedented influence of the torsion angle of ortho-substituted biphenyl moieties on cell-based efficacy. The peculiar lipophilic character of the sulfonyl moiety was highlighted in the complexes with aryl sulfonamide analogs, which bind in their preferred staggered orientation. The results are discussed within the context of conformational preferences in the ligands. The experimental process involved the reaction of Benzyl(4-bromophenyl)sulfane(cas: 53136-21-3).Computed Properties of 53136-21-3
The Article related to conformation sulfonamide serine hydroxymethyltransferase inhibitor, crystal structure, co-crystal structures, conformation analysis, drug design, plasmodium, serine hydroxymethyltransferase and other aspects.Computed Properties of 53136-21-3
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