A group of regioisomeric 5-oxo-1,4,5,6,7,8 hexahydroquinoline derivatives possessing a COX-2 SO2Me pharmacophore at the para position of the C-2 or C-4 phenyl ring, in conjunction with a C-4 or C-2 phenyl (4-H) or substituted-phenyl ring (4-F,4-Cl,4-Br,4-OMe,4-Me, 4-NO2), were designed for evaluation as selective cyclooxygenase-2 (COX-2) inhibitors. These target 5-oxo-1,4,5,6,7,8 hexahydroquino...

Molecular mechanism of HIV-1 integrase inhibition by Raltegravir proposed by using of molecular modeling approaches Thèse présentée et soutenue à Cachan le 26 octobre 2012 devant le jury composé de : Philippe CUNIASSE Directeur de Recherche Rapporteur/President Florent BARBAULT Maitre des Conférences Rapporteur Liliane MOUAWAD Chargé de Recherche Examinatrice Luba TCHERTANOV Directrice de Reche...

We propose a multiscale method to study nanotube-based resonant oscillators. In the multiscale model, nanotubes are modeled via molecular dynamics, while the metal paddle is modeled as a rigid body. The molecular and continuum models are attached to each other through the interfaces on which carbon atoms are located. We employ the concepts of “virtual” atoms and bonds to effectively couple the ...

A series of novel dimethoxyindanone embedded spiropyrrolidines were synthesized in ionic liquid, [bmim]Br and were evaluated for their inhibitory activities towards cholinesterases. Among the spiropyrrolidines, compound 4f exhibited the most potent activity with an IC50 value of 1.57 µM against acethylcholinesterase (AChE). Molecular docking simulation for the most active compound was employed ...

In the last few years, various approaches for the multidimensional (MD) modeling have been presented. However, none of them has been widely accepted as a standard. In this paper, we summarize the advantages of using object orientation for MD modeling. Furthermore, we use the UML, a standard visual modeling language, for modeling every aspect of MD systems. We show how our approach resolves eleg...

This paper demonstrates the use of potential functions of molecular modeling in mass-spring systems. In mass-spring systems, force acting on each mass point is determined by the spring length between linked mass-points. In molecular modeling, forces are calculated using bond length (spring length), bond angle and stretch-bond interactions. Molecular modeling therefore provides more accurate for...

The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...

      This study presents the influence of hydroxypropyl-β-cyclodextrin (HPBCD) on the aqueous solubility of acyl esters of cyproterone. First, a number of esters of cyproterone were synthesized. Then the phase solubility analysis of the compounds in the presence of HPBCD was investigated in phosphate buffer solution at a pH of 7.4. To gain a better understanding of the complexation mechanism, ...

Background and Aims: Congenital factor V (FV) deficiency is a rare bleeding disorder with 1 in 1000000 persons in the general population. Individuals with FV activity <1% and very low FV antigen levels are characterized as severe FV deficient patients. Little data is available about the molecular basis of this bleeding disorder in Iran. Materials and Methods: We analyzed 7 unrelated Iranian FV...