new statistic based models provide a wide area of prediction equipments for different science areas. among these fields biology have just entered the contest of interdisciplinary sciences. drug discovery is a long and expensive process which could be decreased with theoretical approaches. in this study, 500 reported assayed anti cancer molecules were extracted from science direct articles, sket...

Indole-3-carbinol (I3C) is a plant compound derived from glucosinolates, found in cruciferous vegetables. Researchers have indicated that I3C shows great promise as a cancer preventative and hormone-balancing agent. HyperChem 7.5 software was used for quantum mechanical calculations. The geometry optimization was carried out using Ab Initio method. QSAR parameters were generated with semi empir...

Gas phase and aqueous phase quantum chemical calculations for the inhibition efficiency of some substituted Benzothiazole (BTH) and its 2-methyl (MeBTH), 2-amino (ABTH), 2-mercapto (MBTH) and 2-phenyl (PhBTH) as corrosion inhibitors for brass in HClO4 were investigated by means of the AM1, PM6, MNDO and RM1 semi-empirical SCF molecular orbital methods. The calculated quantum chemical parameters...

We calculate the rate constant for the reaction •H + CH3OH f H2 + CH2OH both in the gas phase and in aqueous solution at 298 K. To accomplish this, we apply two different methods to estimate the electronic energies along the reaction path. First, we use specific reaction parameters (SRP) to mix the exchange and correlation energies in Becke’s adiabatic connection theory (AC-SRP) to optimize the...

BACKGROUND Increased endocannabinoid tonus by dual-action fatty acid amide hydrolase (FAAH) and substrate selective cyclooxygenase (COX-2) inhibitors is a promising approach for pain-relief. One such compound with this profile is 2-(2-fluorobiphenyl-4-yl)-N-(3-methylpyridin-2-yl)propanamide (Flu-AM1). These activities are shown by Flu-AM1 racemate, but it is not known whether its two single ena...

The nucleotide sequence and deduced amino acid sequence of the cytochrome cL of Methylobacterium extorquens (Pseudomonas AM1; Methylobacterium AM1) shows that this cytochrome c is completely different, except for its haem-binding site, from all other cytochromes.

Yann M. Kerdiles,1,8,* Francisca F. Almeida,2,3,8 Thornton Thompson,4,8 Michael Chopin,2,3,8 Margaux Vienne,1 Pierre Bruhns,5,6 Nicholas D. Huntington,2,3 David H. Raulet,4,9 Stephen L. Nutt,2,3,9 Gabrielle T. Belz,2,3,9 and Eric Vivier1,7,9 1Centre d’Immunologie de Marseille-Luminy, Aix Marseille Université, INSERM, CNRS, Marseille, France 2Walter and Eliza Hall Institute of Medical Research, ...

Among cardiovascular diseases, acute myocardial infarction stands out as the leading threat to human life, especially for men in the developed countries, where the morbidity and mortality attributable to this and other cardiovascular diseases is known reasonably well (1-3). This knowledge has enabled researchers to study other epidemiologic aspects of ischemic heart diseaseincluding those relat...

As a commonly used structure-based approach for virtual screening, molecular design and lead optimization, molecular docking can search the preferred orientation and conformation of a ligand for its optimal binding to a receptor or enzyme active site. In doing so, selecting an appropriate method to calculate the electrostatic potentials is critical. In the current report, nine different semi-em...