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How an Inhibitor Bound to Subunit Interface Alters Triosephosphate Isomerase Dynamics
(Cell Press, 2015)
The tunnel region at triosephosphate isomerase (TIM)'s dimer interface distant from its catalytic site is a target site for certain benzothiazole derivatives that inhibit TIM's catalytic activity in Trypanosoma cruzi the ...
SiPAN: simultaneous prediction and alignment of protein-protein interaction networks
(Oxford University Press, 2015)
Motivation: Network prediction as applied to protein-protein interaction (PPI) networks has received considerable attention within the last decade. Because of the limitations of experimental techniques for interaction ...
Cis-cyclopropylamines as mechanism-based inhibitors of monoamine oxidases
(Wiley-Blackwell, 2015)
Cyclopropylamines inhibitors of monoamine oxidases (MAO) and lysine-specific demethylase (LSD1) provide a useful structural scaffold for the design of mechanism-based inhibitors for treatment of depression and cancer. For ...
Discovery of high affinity ligands for beta(2)-adrenergic receptor through pharmacophore-based high-throughput virtual screening and docking
(Elsevier Science Inc, 2014)
Novel high affinity compounds for human beta(2)-adrenergic receptor (beta(2)-AR) were searched among the clean drug-like subset of ZINC database consisting of 9928465 molecules that satisfy the Lipinski's rule of five. The ...
Synthesis molecular modeling in vivo study and anticancer activity of 124-triazole containing hydrazide-hydrazones derived from (S)-naproxen
(Wiley-VCH Verlag GmbH, 2019)
A new series of 124-triazole containing hydrazide-hydrazones derived from (S)-naproxen (7a-m) was synthesized in this study. The structures of these compounds were characterized by spectral (Fourier-transform infrared ...
Evaluation of selective human MAO inhibitory activities of some novel pyrazoline derivatives
(SPRINGER WIEN, 2013)
A series of 1-[2-((5-methyl/chloro)-2-benzoxazolinone-3-yl)acetyl]-35-diaryl-45-dihydro-1H-pyrazole derivatives were prepared by reacting 2-((5-methyl/chloro)-2-benzoxazolinone-3-yl)acetylhydrazine with appropriate chalcones. ...
Synthesis molecular modeling and in vitro screening of monoamine oxidase inhibitory activities of some novel hydrazone derivatives
(SPRINGER WIEN, 2013)
Thirteen 2-[2-(5-methyl-2-benzoxazolinone-3-yl)acetyl]-3/4/5-substituted benzylidenehydrazine derivatives were synthesized by reacting 2-(5-methyl-2-benzoxazolinone-3-yl)acetylhydrazine and substituted benzaldehydes in ...
Insights into the binding mode of new N-substituted pyrazoline derivatives to MAO-A: docking and quantum chemical calculations
(SPRINGER WIEN, 2013)
The binding modes of four N-substituted pyrazoline derivatives as novel MAO-A inhibitory agents were investigated using docking and quantum chemical molecular modelling tools.
SPINAL: scalable protein interaction network alignment
(Oxford University Press, 2013)
Motivation: Given protein-protein interaction (PPI) networks of a pair of species a pairwise global alignment corresponds to a one-to-one mapping between their proteins. Based on the presupposition that such a mapping ...
Oxygen Diffusion into Multiwalled Carbon Nanotube Doped Polystrene Latex Films Using Fluorescence Technique
(Springer/Plenum Publishers, 2013)
This study examines the oxygen diffusion into polystyrene (PS) latex/multiwalled carbon nanotube (MWNT) nanocomposite films (PS/MWNT) consisting of various amounts of MWNT via steady state fluorescence technique (SSF). ...