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Now showing items 11-20 of 67
Effect of cation-anion interactions on the structural and vibrational properties of 1-buthyl-3-methyl imidazolium nitrate ionic liquid
(Elsevier Science, 2018-07)
The cation-anion interactions present in the 1-butyl-3-methylimidazolium nitrate ionic liquid [BMIm][NO3] were studied by using density functional theory (DFT) calculations and the experimental FT-Raman spectrum in liquid ...
QSAR prediction of inhibition of aldose reductase for flavonoids
(Pergamon-Elsevier Science Ltd, 2008-06)
We performed a predictive analysis based on quantitative structure–activity relationships (QSAR) of an important property of flavonoids, which is the inhibition (IC50) of aldose reductase (AR). The importance of AR inhibition ...
The use of the index of ideality of correlation to build up models for bioconcentration factor
(Wiley VCH Verlag, 2020-07)
We establish a QSPR analysis for the bioconcentration factor of 851 heterogeneous structural compounds. Linear models are proposed via two different approaches: i. the optimal descriptor method implemented in CORAL, and ...
QSPR studies on water solubility, octanol-water partition coefficient and vapour pressure of pesticides
(Taylor & Francis Ltd, 2020-01)
The assessment of the environmental fate and (eco)toxicological effects of pesticide compounds is of crucial importance. The present review is focused on Quantitative Structure-Property Relationships (QSPR) applications ...
DFT and vibrational spectroscopy study of 1-butyl-3-methylimidazolium trifluoromethanesulfonate ionic liquid
(Elsevier Science, 2019-01)
Structural and vibrational characterizations for the 1-butyl-3-methylimidazolium trifluoromethanesulfonate ionic liquid ([BMIM][OTF]) were performed combining the experimental Raman spectrum with density functional theory ...
Alternative QSAR Study for Unsymmetrical Aromatic Disulfide Anti-SARS Inhibitors
(IGI Global, 2021-04)
This work applied the quantitative structure-activity relationships (QSAR) theory to predict theinhibitory activity exhibited by 40 unsymmetrical aromatic disulfide compounds against the SARSCoVmain protease. Different ...
QSAR study for carcinogenicity in a large set of organic compounds
(Bentham Science Publishers, 2012-11)
In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential ...
Atomic electronegativity based on hardness and floating spherical gaussian orbital approach
(Springer, 2021-11-24)
Electronegativity (χ) is an important property of any chemical species as it helps to predict the pattern of physico-chemical interactions. In the present work, we have suitably studied this property and suggested a new ...
Foodinformatics: Quantitative Structure-Property Relationship Modeling of Volatile Organic Compounds in Peppers
(Wiley Blackwell Publishing, Inc, 2019-01)
The aim of this work was the foodinformatic (chemoinformatic) modeling of volatile organic compounds (VOCs) of different samples of peppers based on a quantitative structure-property relationship (QSPR) for the retention ...
Polymer informatics for QSPR prediction of tensile mechanical properties. Case study: Strength at break
(American Institute of Physics, 2022-05)
The artificial intelligence-based prediction of the mechanical properties derived from the tensile test, plays a key role in assessing the application profile of new polymeric materials, specifically in the design stage, ...