A new series of pyrazolotriazolopyrimidines bearing different substitutions on the phenylcarbamoyl
moieties at the N5 position, being highly potent and selective human A 3 adenosine …

… While assuming a reversible competitive inhibition modality for these compounds, our
molecular modeling study supported a binding mode compatible with a transition-state mimicking …

… analysis, molecular modeling and dynamics, antimicrobial activity, and quantitative
structure-activity … and antifungal activity, and the obtained data were subsequently compared to the …

… , respectively) were selected to build the starting model of AChE. Compound 3c, 3e and
2e were chosen for molecular modeling as the most active compounds in the series (Table 1). …

A series of indolinone-based compounds bearing benzylpyridinium moiety was designed as
dual-binding inhibitors of acetylcholinesterase (AChE). The target compounds 3a–u were …

In this paper, experimental and theoretical results of 2-(3, 4-dihydroxyphenyl) ethanaminium
nitrate (2DOPN) have been investigated. From DFT calculations, molecular geometry and …

… Molecular Modeling. To better understand the role of the sugar puckering on the human
P2Y 1 agonist and antagonist activities, we carried out a molecular modeling study of this new …

… ray crystallographic studies, molecular modeling techniques must be used to generate their
3-dimensional structures. The potential of three molecular modeling methods to simulate the …

… activity relationship studies were investigated with the aim to correlate chemical properties
and biological activities … on the synthesis, characterization and biological activity of [M(1,10-…

… Molecular modeling was conducted for the ligand and two representative complexes (1, 5) …
Thermal analyses are compatible with molecular modeling studies to support the proposed …