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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 ...
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). ...
Computational Analysis of a Zn-Bound Tris(imidazolyl) Calix[6]arene Aqua Complex: Toward Incorporating Second-Coordination Sphere Effects into Carbonic Anhydrase Biomimetics
(Amer Chemical Soc, 2013)
Molecular dynamics simulations and quantum-mechanical calculations were performed to characterize a supra-molecular tris(imidazolyl) calix[6]arene Zn2+ aqua complex as a biomimetic model for the catalyzed hydration of ...
Crossover from Vibrational to Rotational Collectivity in Heavy Nuclei in the Shell-Model Monte Carlo Approach
(Amer Physical Soc., 2013)
Heavy nuclei exhibit a crossover from vibrational to rotational collectivity as the number of neutrons or protons increases from shell closure towards midshell but the microscopic description of this crossover has been a ...
A Wrench in the Works of Human Acetylcholinesterase: Soman Induced Conformational Changes Revealed by Molecular Dynamics Simulations
(Public Library Science, 2015)
Irreversible inactivation of human acetylcholinesterase (hAChE) by organophosphorous pesticides (OPs) and chemical weapon agents (CWA) has severe morbidity and mortality consequences. We present data from quantum ...