Models predicting aqueous solubility of benzylamine salts were developed using multivariate partial least squares (PLS) and artificial neural network (ANN). Molecular descriptors, including binding energy (BE) and surface area of salts (SA), were calculated by the use of Hyperchem and ChemPlus QSAR programs for Windows. Other physicochemical properties, such as hydrogen acceptor for oxygen atom...

Farnesyltranseferase inhibitors (FTIs) are one of the most promising classes of anticancer agents, but though some compounds in this category are in clinical trials there are no marketed drugs in this class yet. Quantitative structure activity relationship (QSAR) models can be used for predicting the activity of FTI candidates in early stages of drug discovery. In this study 192 imidazole-conta...

New binuclear Co(II) and Co(II) complexes of ONO tridentate heterocyclic Schiff base derived from 4-aminoantipyrine with salicylaldehyde have been synthesized and characterized on the bases of elemental analysis, UV-Vis., FT-IR, and also by aid of molar conductivity measurements, magnetic measurements, and melting points. It has been found that the Schiff bases with Cu(II) or Co(II) ion forming...

Diterpenoid alkaloids are extracted from plants. These compounds have broad biological activities, including effects on the cardiovascular system, anti-inflammatory and analgesic actions, and anti-tumor activity. The anti-inflammatory activity was determined by carrageenan-induced rat paw edema and experimental trauma in rats. The number of studies focused on the determination, quantitation and...

Molecular dynamics simulation of the interaction between the Tenebrio molitor alpha-amylase and its inhibitor at different proportion of crystal water was carried out with OPLS force field by hyperchem 7.5 software. In the correlative study, the optimal temperature of wheat monomeric and dimeric protein inhibitors was from 273 K to 318 K. The the average temperature of experimentation is 289 K....

Quantitative structure-property relationship (QSPR) studies based on artificial neural network (ANN) and wavelet neural network (WNN) techniques were carried out for the prediction of solvent polarity. Experimental S' values for 69 solvents were assembled. This set included saturated and unsaturated hydrocarbons, solvents containing halogen, cyano, nitro, amide, sulfide, mercapto, sulfone, phos...

A considerable amount of research has been devoted to organic materials, which have found their use in numerous applications in micro and optoelectronics [1, 2]. Their properties depend essentially on the level of material order, the changes of transport and optical properties of ParaSexiPhenyl (PSP) [3] upon the ordering in the needle like crystals, being a striking example. As the unit cells ...

drug design is generally achieved through trial and error methods, which is a time and resource consuming process and novel methods are needed to improve it. mathematical modelling is one of the possible solutions to speed up this process. in this study, we have presented box-jenkins model, to predict the vasorelaxant activity (pec50) of a set of benzopyrane compounds. we used the hyperchem sof...

The SnO2 films deposited from inorganic precursors via sol–gel dip coating method have been found to be highly sensitive to methanol and ethanol vapor. Three dimensional nano-structure materials have attracted the attention of many researches because the possibility to apply them for near future devices in sensors, catalysis and energy related. The sensitivity and selectivity of SnO2 (110) nano...