Structure-guided development of YEATS domain inhibitors by targeting π-π-π stacking
نویسندگان
چکیده
منابع مشابه
Theoretical study of the effects of substituent and quadrupole moment on π-π stacking interactions with coronene
Stability of the π-π stacking interactions in the Ben||substituted-coronene and HFBen||substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben and HFBen are benzene and hexaflourobenzene, || denotes π-π stacking interaction, substituted-coronene is coronene molecule which substituted with four X groups, and X= NH2, CH3, OH, H, F, CF3, CN and NO). ...
متن کاملπ-π stacking tackled with density functional theory
Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing pi-pi interactions as a function of the geometry between two stacked benzenes or benzene analogs, between two stacked DNA bases, and between two stacked Watson-Crick pairs. Our main purpose is to find a robust and computationally efficient density functional to be us...
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Using 11.6 pb of data collected in the energy range 0.984–1.06 GeV by CMD-2 at VEPP-2M, the cross section of the reaction e+e− → π+π−π+π− has been studied. For the first time an interference pattern was observed in the energy dependence of the cross section near the φ meson. The branching ratio of the φ → π+π−π+π− decay double suppressed by the G-parity and OZI rule is measured Br(φ → ππππ) = (...
متن کاملEffects of structure and number of Heteroatom on the π-π stacking interactions of benzene with N-substituted coronenes: A theoretical study
Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on th...
متن کاملHeteroaromatic π-Stacking Energy Landscapes
In this study we investigate π-stacking interactions of a variety of aromatic heterocycles with benzene using dispersion corrected density functional theory. We calculate extensive potential energy surfaces for parallel-displaced interaction geometries. We find that dispersion contributes significantly to the interaction energy and is complemented by a varying degree of electrostatic interactio...
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ژورنال
عنوان ژورنال: Nature Chemical Biology
سال: 2018
ISSN: 1552-4450,1552-4469
DOI: 10.1038/s41589-018-0144-y