QSPR study on benzene derivatives have been made using recently introduced topological methodology. In this study the relationship between the Randic' (x'), Balaban (J), Szeged (Sz),Harary (H), Wiener (W), HyperWiener and Wiener Polarity (WP) to the thermal energy (Eth), heat capacity (CV) and entropy (S) of benzene derivatives is represented. Physicochemical properties are taken from the quant...

in this research,qsar study has been carried out on quinolizidinyl derivatives as potent inhibitors of acetyl and butyrylcholin esterase in alzheimer’s disease. despite significant research efforts in both industry and academia, there are currently no diseases modifying therapies available to treat this illness. significant evidence suggests that the pathology of ad is linked to generation of β...

Quantitative relationships between molecular structure and azolo-adamantanes derivatives were discovered by different chemometric tools including factor analysis based multiple linear regressions (FA-MLR), principle component regression analysis (PCRA), and genetic algorithm-partial least squares GA-PLS. The FA-MLR describes the effect of geometrical and quantum indices on enzyme inhibition act...

A series of 21 compounds isolated from Curcuma zedoaria was subjected to cytotoxicity test against MCF7; Ca Ski; PC3 and HT-29 cancer cell lines; and a normal HUVEC cell line. To rationalize the structure-activity relationships of the isolated compounds; a set of electronic; steric and hydrophobic descriptors were calculated using density functional theory (DFT) method. Statistical analyses wer...

a reliable quantitative structure retention relationship (qsrr) study has been evaluated to predict the retention indices (ris) of a broad spectrum of compounds, namely 118 non-linear, cyclic and heterocyclic terpenoids (both saturated and unsaturated), on an hp-5ms fused silica column. a principal component analysis showed that seven compounds lay outside of the main cluster. after elimination...

In this research,QSAR study has been carried out on quinolizidinyl derivatives as potent inhibitors of Acetyl and Butyrylcholin esterase in Alzheimer’s disease. Despite significant research efforts in both industry and academia, there are currently no diseases modifying therapies available to treat this illness. Significant evidence suggests that the pathology of AD is linked to generation of β...

ferulic acid (4-hydroxy-3-methoxycinnamic acid), an effective component of medical plant, is a phenolic acid with low toxicity that can be absorbed and easily metabolized in the human body. the solubility of ferulic acid (fa) is very low in aqueous solutions which can cause problem in preparation of pharmaceutical products, but it can easily be dissolved in oil/water interface of nano-emulsions...

the quantitative structure-property relationship (qspr) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. molecular descriptors calculated from structure alone were used to represent molecular structures. a subset of the calculated descriptors selected using a genetic algorithm (ga) was used in the qspr model development...

The quantitative structure-property relationship (QSPR) method is used to develop the correlation between structures of refrigerants (198 compounds) and their critical temperature. Molecular descriptors calculated from structure alone were used to represent molecular structures. A subset of the calculated descriptors selected using a genetic algorithm (GA) was used in the QSPR model development...