Collaborative
Virtual Screening Identifies a 2‑Aryl-4-aminoquinazoline
Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection
Posted on 2023-01-06 - 16:09
Probing multiple proprietary pharmaceutical libraries
in parallel
via virtual screening allowed rapid expansion of the structure–activity
relationship (SAR) around hit compounds with moderate efficacy against Trypanosoma cruzi, the causative agent of Chagas
Disease. A potency-improving scaffold hop, followed by elaboration
of the SAR via design guided by the output of the phenotypic virtual
screening efforts, identified two promising hit compounds 54 and 85, which were profiled further in pharmacokinetic
studies and in an in vivo model of T. cruzi infection. Compound 85 demonstrated
clear reduction of parasitemia in the in vivo setting,
confirming the interest in this series of 2-(pyridin-2-yl)quinazolines
as potential anti-trypanosome treatments.
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Tawaraishi, Taisuke; Ochida, Atsuko; Akao, Yuichiro; Itono, Sachiko; Kamaura, Masahiro; Akther, Thamina; et al. (2023). Collaborative
Virtual Screening Identifies a 2‑Aryl-4-aminoquinazoline
Series with Efficacy in an In Vivo Model of Trypanosoma cruzi Infection. ACS Publications. Collection. https://doi.org/10.1021/acs.jmedchem.2c00775
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AUTHORS (31)
TT
Taisuke Tawaraishi
AO
Atsuko Ochida
YA
Yuichiro Akao
SI
Sachiko Itono
MK
Masahiro Kamaura
TA
Thamina Akther
MS
Mitsuyuki Shimada
SC
Stacie Canan
SC
Sanjoy Chowdhury
YC
Yafeng Cao
KC
Kevin Condroski
OE
Ola Engkvist
AF
Amanda Francisco
SG
Sunil Ghosh
RK
Rina Kaki
JK
John M. Kelly
CK
Chiaki Kimura
TK
Thierry Kogej
KN
Kazuya Nagaoka
AN
Akira Naito