A modified scaled variable reduced coordinate (SVRC)-quantitative structure property relationship (QSPR) model for predicting liquid viscosity of pure organic compounds

AbstractModels to predict binding constant (logK) to bovine serum albumin (BSA) should be very useful in the pharmaceutical industry to help speed up the design of new compounds, especially as far as pharmacokinetics is concerned. We present here an extensive list of logK binding constants for thirty-five compounds to BSA determined by florescence quenching from the literature. These data have allowed us the derivation of a quantitative structure-property relationship (QSPR) model to predict binding constants to BSA of compounds on the basis of their structure. A stepwise multiple linear regression (MLR) was performed to build the model. The statistical parameter provided by the MLR model (R = 0.9200, RMS = 0.3305) indicated satisfactory stability and predictive ability for the model. Using florescence quenching spectroscopy, we also experimentally determined the binding constants to BSA for two bioactive components in traditional Chinese medicines. Using the proposed model it was possible to predict the binding constants for each, which were in good agreement with the experimental results. This QSPR approach can contribute to a better understanding of structural factors of the compounds responsible for drug-protein interactions, and be useful in predicting the binding constants of other compounds.

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Quantitative Structure-Property Relationship Study for Prediction of Flash Point of Some Organic Compounds Based On SW-MLR Method

Analytical Chemistry Letters ◽

10.1080/22297928.2013.770682 ◽

2013 ◽

Vol 3 (4) ◽

pp. 278-286

Author(s):

Mehdi Rahimi ◽

Mehdi Nekoei

Keyword(s):

Organic Compounds ◽

Flash Point ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Structure Property Relationship ◽

Relationship Study

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Using the Quantitative Structure-Property Relationship to Correlate the Infinite Dilution Activity Coefficients of Organic Compounds in 1-Ethyl-3-Methylimidazolium Diethylphosphate

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.554-556.1971 ◽

2012 ◽

Vol 554-556 ◽

pp. 1971-1974

Author(s):

Ming Lan Ge ◽

Ru Song Zhao ◽

Jie Ming Xiong ◽

Yu Feng Yi ◽

Fu Chen Ding

Keyword(s):

Organic Compounds ◽

Activity Coefficients ◽

Infinite Dilution ◽

Solute Molecule ◽

Quantitative Structure ◽

Structure Property ◽

Quantitative Structure Property Relationship ◽

Property Relationship ◽

Formal Charge ◽

Structure Property Relationship

On the basis of the quantitative structure-property relationship (QSPR) method and the quantum chemical descriptors including molecular van der Waals volume (Vmc), dipole moments (μ), the most negative formal charge in solute molecule (q-), and the most positive formal charge on a hydrogen atom in solute molecule (q+) of organic compounds, the values of activity coefficients at infinite dilution, , for 16 solutes in ionic liquid 1-ethyl-3-methylimidazolium diethylphosphate ([EMIM][DEP]) at 323.15 K were correlated with the descriptors. The result showed that the QSPR model had a good correlation and could successfully describe . The quantitative relationship between organic molecular structure and in [EMIM][DEP] was obtained and the correlation parameters were analyzed to understand the interactions that affect activity coefficients at infinite dilution.

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