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Drug likeness scoring and quantitative structure anaplastic lymphoma kinase (ALK) inhibitors activities relationships of pyrazolone derivatives
(American Scientific Publishers, 2018)
Series of twenty-four compounds was the field for applying multi-parameter optimization (MPO) methods and qualitative approximations of structural activity relationships in order to determine the role of various physico-chemical ...
Qualitative and quantitative structure-activity relationships studies of quercetin derivatives as chemotherapeutic activity
(American Scientific Publishers, 2018)
Qualitative and Quantitative structure activity relationship (SAR/QSAR) analysis was applied to eighteen Quercetin derivatives using a combination of various physicochemical, steric, electronic, and structural molecular ...
Structural investigation, drug likeness scoring and structure activity/property relationships applied on 1,2,3-thiadiazole derivatives, with kinase inhibitors activity
(Editura Academiei Romane, 2017)
All calculations and the equilibrium geometries of 1,2,3-thiadiazole have been performed using ab initio/HF, MP2 and DFT methods with different basis sets. The molecular electrostatic potential surface (MESP) that reveals ...
Conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate
(Elsevier, 2015)
This study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C<inf>9</inf>H<inf>9</inf>NS) compound via experimental and computational methods. To accomplish this, density ...
An experimental and density functional study on conformational and spectroscopic analysis of 5-methoxyindole-2-carboxylic acid
(Elsevier, 2015)
In this article, a brief conformational and spectroscopic characterization of 5-methoxyindole-2-carboxylic acid (5-MeOICA) via experimental techniques and applications of quantum chemical methods is presented. The ...
Spectral features, electric properties, NBO analysis and reactivity descriptors of 2-(2-Benzothiazolylthio)-Ethanol: Combined experimental and DFT studies
(Elsevier, 2015)
(Chemical Equation Presented). Quantum chemical calculations of ground state energy, geometrical structure and vibrational wavenumbers, nuclear magnetic behaviors, electronic absorption spectra along with the nonlinear ...
Structure'activity relationships and quantitative structure'activity relationships modeling of some 3-(aryl)-N-(aryl)-1,2,4-Oxadiazol-5-Amine derivatives as anti-proliferative agents
(American Scientific Publishers, 2015)
Quantitative structure activity relationship studies were performed on a series of 3-(aryl)-N-(aryl)- 1,2,4-oxadiazol-5-amines as anti-proliferative agents, multiple linear regression analysis was performed to derive ...
FT-IR, FT-Raman, NMR, UV and quantum chemical studies on monomeric and dimeric conformations of 3,5-dimethyl-4-methoxybenzoic acid
(2014)
Extensive spectroscopic investigations along with theoretical quantum chemical studies on 3,5-dimethyl-4-methoxybenzoic acid (DMMBA) have been consummated. The fundamental vibrational transitions were addressed by experimental ...
A comparative study of selected disperse azo dye derivatives based on spectroscopic (FT-IR, NMR and UV-Vis) and nonlinear optical behaviors
(2014)
In the present work, a combined experimental and quantum chemical study on ground state equilibrium structure, spectroscopic and nonlinear optical properties of selected disperse azo dye molecules are reported. The vibrational ...
Identification of structural and spectral features of synthesized cyano-stilbene dye derivatives: A comparative experimental and DFT study
(Elsevier, 2014)
The synthesized three dye derivatives of cyano-stilbene monomer were identified by experimental spectroscopic techniques and density functional approach. The optimized geometrical structure, vibrational and electronic ...
