نتایج جستجو برای: π stacking interaction
تعداد نتایج: 605162 فیلتر نتایج به سال:
The intermolecular π-π stacking interaction between some phenothiazine derivatives has been investigated using the Hartree-Fock (HF) and the local second order Møller-Plesset perturbation theory (LMP2) methods. Two different conformations (parallel and antiparallel stacking) of ethyl-phenothiazine and the parallel stacking of thio-methyl-phenothiazine were investigated. In all three cases the H...
The mol-ecule of the title compound, C22H12N4O2, is located on a twofold rotation axis. The dihedral angle between the furan and pyrazine rings is 34.8 (7)°, and that between the furan rings is 46.92 (7)°. A π-π stacking interaction occurs between adjacent pyrazino[2,3-f][1,10]phenanthroline units, with an interplanar distance of 3.5862 (12) Å.
Novel bisaryl maleimide derivatives to mimic natural kinase inhibitors were prepared through click chemistry. A highly selective hit was discovered in a 124-kinase-assay, and docking studies revealed a π-π stacking interaction with the Phe67 at the P-loop of GSK-3β kinase.
Aromatic interactions are well-known players in molecular recognition but their catalytic role in biological systems is less documented. Here, we report that a conserved aromatic stacking interaction between dUTPase and its nucleotide substrate largely contributes to the stabilization of the associative type transition state of the nucleotide hydrolysis reaction. The effect of the aromatic stac...
A new BODIPY system displaying an intramolecular π-π-interaction was synthesized and studied. When the selenium center was oxidized, the substituted phenyl group undergoes π-π stacking with one side of the BODIPY core. The oxidized form showed, not only a down-field shift in the NMR peak, but also splitting due to geometrical changes that arise when going from Cs to C1. The compound was charact...
Theoretical investigations of the interaction between dapivirine and the HIV-1 RT binding site have been performed by the ONIOM2 (B3LYP/6-31G (d,p): PM3) and B3LYP/6-31G (d,p) methods. The results derived from this study indicate that this inhibitor dapivirine forms two hydrogen bonds with Lys101 and exhibits strong π-π stacking or H…π interaction with Tyr181 and Tyr188. These interactions play...
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