STRUCTURAL FEATURE STUDY OF QUINOLINES DERIVATIVES WITH THERMODYNAMIC AND OTHER DESCRIPTORS: A QSAR APPROACH

Quantitative structure activity relationship analysis was performed on a series of thirty-three quinoline derivatives to establish the structural features required for angiotensin II receptor activity. QSAR models were derived by stepwise multiple regression analysis employing the method of least squares, using quantum chemical, thermodynamic, electronic and steric descriptors. Model showed best predictability of activity with cross validated value (q2 ) =0.7485, coeffi cient of determination (r2 ) =0.8734 and standard error of estimate (s) = 0.2690. These guidelines may be used to develop new antihypertensive agents based on the quinoline analogues scaffold.

Impact of Updated OECD/NEA Thermodynamic Database on the Safety Assessment of Radioactive Waste Repository Studied Using RESRAD-OFFSITE Code

A RESRAD-OFFISTE computational code for the safety assessment model of a radioactive waste repository was utilized to evaluate the influence of the updated OECD/NEA thermodynamic database on the safety assessment model in terms of exposure dose. The solubility data as the input parameter for the RESRAD-OFFSITE code obtained with two different sets of chemical thermodynamic databases such as JAEA-TDB and amended JAEA-TDB reflecting the updates of the OECD/NEA thermodynamic database were calculated and compared with each other. As a result, almost identical exposure doses were obtained due to the remarkable similarity between the solubility data of various radionuclides for both chemical thermodynamic databases. In contrast, dramatic changes in exposure dose were observed with varying distribution coefficients. Thermodynamic calculations indicated that the aqueous species distribution can be significantly changed by the selection of a chemical thermodynamic database and thus the relevant distribution coefficient can also be influenced as a consequence. Accordingly, the result obtained in the present work indicated that (i) the impact of the updated chemical thermodynamic data was somewhat minor from the viewpoint of the solubility and (ii) the distribution coefficient, which can be sensitively influenced by the predominant chemical species, produced a remarkable change in the exposure dose. This work provided an insight into the precise exposure dose calculation in terms of the reliable estimation of the distribution coefficient by means of a surface complexation model, which can predict the distribution coefficient as a function of groundwater composition coupled with a chemical speciation calculation based on up to date chemical thermodynamic data.

Comparative Approach to Interaction of Zinc Dication with Theobromine and Theophilline-A DFT Treatment

Two isomeric methylxanthines, theobromine and theophilline, and their Zn+2 containing composites are considered within the restrictions of density functional theory (B3LYP/ 6-31++G(d,p)). Certain quantum chemical, thermodynamic and spectral data have been harvested, compared and interpreted. The results revealed that theophilline+Zn+2 system is thermodynamically more exothermic, more favorable and electronically stable compared to the analogous system, theobromine+Zn+2.

Simulation and Surface Topology of Activity of Pyrazoloquinoline Derivatives as Corrosion Inhibitor on the Copper Surfaces

In the present study, interactions of pyrazolo [3,4-b]quinoline-3,5-dione derivatives on copper metal surface were considered using B3LYP/6-311 + + g(d,p) in water media and also interaction energies were simulated for all the chemical coordination’s of pyrazoloquinoline derivatives compounds. Moreover the original and novel results revealed that in all the chemical side effects and cases, pyrazoloquinoline derivatives compounds were located on the Cu metal surface. This shows that the most important desired direction is where the concentrated numbers of electron donor active atoms of inhibitor molecules interacted with the Cu metal surface atom. Furthermore the chemical Thermodynamic parameters were estimated for example: ∆G of chemical inhibitor complexes with the Cu metal surface. Density of the electron profile analysis and chemical electrostatic potential of nuclear charges in the molecule were applied to consider the nature of a number of probable interactions between Cu metal surface and inhibitors in terms of bond critical point (BCP). Finally chemical electronics parameters showed that the OH and NO2 pyrazoloquinoline derivatives have best interaction in chemical and surface media.