In this paper, the quantitative structure activity-relationship (QSAR) of the CCR2b receptor inhibitors was scrutinized. Firstly, the molecular descriptors were calculated using the Dragon package. Then, the stepwise multiple linear regressions (SW-MLR) and the genetic algorithm multiple linear regressions (GA-MLR) variable selection methods were subsequently employed to select and implement th...

Acid and redox reaction rates of CH3OH-O2 mixtures on polyoxometalate (POM) clusters, together with isotopic, spectroscopic, and theoretical assessments of catalyst properties and reaction pathways, were used to define rigorous descriptors of reactivity and to probe the compositional effects for oxidative dehydrogenation (ODH) and dehydration reactions. P-MAS NMR, transmission electron microsco...

a robust linear quantitative structure-property relationship (qspr) model has been constructed to model and predict the refractivity indices of 101 organic compounds as common halo-derivatives of normal paraffin by application of the structural descriptors combined with multiple linear regression (mlr) method. in the main part of this study, theoretical molecular descriptors were adopted from t...

First principles calculations were carried out for investigation the novel 7-hydroxycoumarinyl gallates derivatives in gas and liquid phases using density functional theory (DFT) method. Computational chemistry simulations were carried out to compare calculated quantum chemical parameters for gallates derivatives. All calculations were performed using DMol3 code which is based on DFT. The Doubl...

• Eight stable conformers were found during a conformational search of flonicamid. The calculated absorption spectra exhibits two peaks in the UV region. reactivity study agrees with traditional pyridines. High binding energy between flonicamid and DNA sequence was evidenced by docking. This work deals structural properties, vibrational analysis, novel insecticide different minimum subsequent g...

Tretinoin is known to be a pharmaceutical drug for treating acne vulgaris, keratosis pilaris, and acute promyelocytic leukemia. In order to reveal the possible conformers of tretinoin, the energies of all the conformers through rotational bonds have been evaluated by systematic rotor search analysis. The intramolecular interactions ranging from strong hydrogen bonds to weak van der Waals forces...

Density functional reactivity theory (DFRT) employs the electron density and its related quantities to describe reactivity properties of a molecular system. Quantities from information theory such as Shannon entropy, Fisher information, and Ghosh-Berkowitz-Parr entropy are natural descriptors within the DFRT framework. They have been previously employed to quantify electrophilicity, nucleophili...

As a continuation of our recent efforts to quantify chemical reactivity with quantities from the information-theoretic approach within the framework of density functional reactivity theory, the effectiveness of applying these quantities to quantify electrophilicity for the bimolecular nucleophilic substitution (SN2) reactions in both gas phase and aqueous solvent is presented in this work. We e...