Quantum Chemical Descriptors
Density Functional Theory (DFT) based QSAR analysis of general anaesthetic analogues using quantum chemical descriptors
... of quantum chemical descriptors is molecular weight, total energy, electronegativity and electrophilicity index for the QSAR study of general ...
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QSAR STUDIES OF FabH INHIBITORS USING GRAPH THEORETICAL & QUANTUM CHEMICAL DESCRIPTORS
... In this study, by observing different regression models by choosing the different number and types of parameters, it was found that there is a lower correlation coefficient with binding energy. Graph theoretical ...
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Topological and Quantum chemical descriptors based Comparative Quantitative Structure Activity Relationship of benzothiazole derivatives
... of descriptors: topological descriptors and quantum chemical ...from quantum chemical properties: heat of formation, molecular weight, total energy and LUMO ...these ...
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QSAR Modeling Of Anti HIV Protease Inhibitors Using Quantum Chemical Descriptors
... molecular descriptors that have been used in the present study are energy of HOMO [12], energy of LUMO [13], absolute hardness [14-15], electronegativity [16-17], heat of formation [18], total energy [19] and ...
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MODELING OF BAKER TRIAZINE DERIVATIVES AS DHFR INHIBITORS USING QUANTUM CHEMICAL DESCRIPTORS
... derivatives. Quantum chemical properties like electron density on specific atoms, net charge on specific atom, binding energy, HOMO, LUMO ...ability, quantum chemical computations were made by ...
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Modeling of the Chemico Physical Process of Protonation of Molecules Entailing Some Quantum Chemical Descriptors
... The chemical process of protonation is fundamental first step of many chemical rearrangements, and enzymatic reactions ...of chemical reac- ...
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Computational Approaches to the Predication of the Kovats Retention Index(RI) for Adamantane Derivative (AD) as a drug
... relating chemical properties such as acidity, electrochemistry, reactivity and chromatographic behavior to a wide variety of structural, topological and electronic features of the molecules [5], have been widely ...
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2D QSAR Studies of Several Potent Aminopyridine, Anilinopyrimidine and Pyridine Carboxamide-based JNK Inhibitors
... The c-Jan N-terminal kinases are members of the mitogen activated protein kinase family of signaling proteins. Amino pyridine based compounds, 4-anilino pyrimidine derivatives, and 2-pyridine carboxamide derivatives have ...
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Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group
... to quantum computational calculations study of a (TTFs)-N- ...of quantum chemical descriptors show that compound 3 has the smaller frontier orbital gap so, it is more polarizable and is ...
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Prediction of activity of carbonic anhydrase inhibitor drugs based on QSAR studies
... A quantitative structure-activity relationship (QSAR) model, based on three quantum chemical descriptors obtained from the benzene sulphonamide derivatives using the density functional theory (DFT) ...
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Computational comparative QSAR analysis of 5α reductase inhibitors of type 1
... In the present study we have taken structures of 5α-Reductase Inhibitors of humans Type-1 derivatives of 4-Aza-3- oxo-5α-androst-1-ene-17 β-N(X-aryl)-carboxamide from literature. [32] and then compared to the numerical ...
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Quantitative Structure Activity Relationship Analysis of Selected Chalcone Derivatives as Mycobacterium tuberculosis Inhibitors
... physicochemical descriptors were cal- culated for each molecule in the study ...These descriptors included electronic, spatial, structural, thermo- dynamic and ...of quantum chemical ...
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QSAR studies of Anthrax Lethal inhibitors through Quantum Chemical Indices
... Bacillus Anthracis is a gram positive, rod shaped spore- forming bacterium that causes infectious disease Anthrax. Hydroxamate analogues are used as inhibitors of the anthrax lethal toxin. QSAR models by stepwise ...
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Quantitative Structure Property Relationships Study of Mobility of Some Benzoaromatic Carboxylate Derivatives by Partial Least Squares and Least-Square Support Vector Machine
... some quantum chemical descriptors including electrostatic potentials and local charges at each atom, HOMO and LUMO energies, ...some descriptors such as WIHM and ...for quantum ...
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QSAR study of anti HIV drugs of 1 2 [(hydroxyethoxy) methyl] 6 (phenylthio) thymine (HEPT) derivatives by using quantum descriptors
... In the present study we have taken structures of a set of HEPT (1-[(2-hydroxyethoxy) methyl]-6-(phenylthio)- thymine) of anti-HIV drugs derivatives and then compared to the numerical values of a biological activity. The ...
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Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors
... theoretical quantum chemical descriptors cal- culated solely from the chemical structure of the ligation reactant ...are quantum chemical quan- tities that can govern the ...
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Practical and Theoretical Study on the Inhibitory Influences of New Azomethine Derivatives Containing an 8-Hydroxyquinoline Moiety for the Corrosion of Carbon Steel in 1 M HCl
... As has been proved experimentally that our compounds are good inhibitors against corrosion, and the inhibitory performance of MDHQ is better than BDHQ. To confirm this result, we will do the theoretical calculation using ...
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New Insights About Aromaticity using Molecular Polarization, Molecular Quantum Similarity and Chemical Reactivity Descriptors Supported in the Density Functional Theory
... This equation 53 provides the mathematical evidence of the complementarity of the chemical potential with the Fukui functions that was evidenced in the proposed local reactivity indexes. So, we can propose a ...
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Quantum chemical study on the corrosion inhibition property of some heterocyclic azole derivatives
... B3LYP, a version of the DFT method that uses Becke’s three parameter functional (B3) and includes a mixture of HF with DFT exchange terms associated with the gradient corrected correlation functional of Lee, Yang and ...
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Quantitative Structure and Activity Relationship Modeling Study of Corrosion Inhibitors: Genetic Function Approximation and Molecular Dynamics Simulation Methods
... All corrosion inhibition data were obtained from the literature [1]. The experimental details are outlined briefly here as indicated in reference [1]. Weight loss experiments based on rectangular steel specimens with 2 × ...
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