Results 11 to 20 of about 8,649 (251)

Theoretical chemistry study on the toxicity of some polychlorobiphenyl (PCB) compounds using molecular descriptors

Scientific African, 2020
This study was carried out to establish, validate and apply a model that relates the toxicity of some PCBs (2,4-dichlorobiphenyl, 2,4’5-trichlorobiphenyl, 2,2’3,4,4’,5’,6-heptachlorobiphenyl, 2,2’,5,5’-tetrachlorobiphenyl and 2,3,3’4,4 ...
Nnabuk Okon Eddy, Ph.D
doaj   +1 more source

Theoretical approach for the performance of 4-mercapto-1-alkylpyridin-1-ium bromide as corrosion inhibitors using DFT

Egyptian Journal of Petroleum, 2018
Density function theory (DFT) study on adsorptivity and corrosion inhibition performance of 4-mercapto-1-alkylpyridin-1-ium bromide (where R = C8, C10 and C12) on carbon steel in 1 M HCl solution was presented.
Elshafie A.M. Gad, E.M.S. Azzam, Shimaa Abdel Halim   +2 more
doaj   +1 more source

Dataset on Insilico approaches for 3,4-dihydropyrimidin-2(1H)-one urea derivatives as efficient Staphylococcus aureus inhibitor

Data in Brief, 2020
Series of anti- Staphylococcus aureus were studied via quantum chemical method and several molecular descriptors were obtained which were further used to develop QSAR model using back propagation neural network method using MATLAB. More so, the molecular
Abel Kolawole Oyebamiji, Ibrahim O. Abdulsalami, Banjo Semire   +2 more
doaj   +1 more source

TARGETED SEARCH OF SUBSTANCES AMONG A NUMBER OF 3 - ARYL (ARALKYL) XANTHINE DERIVATIVES HAVING ANTIRADICAL ACTIVITY WITH REGARD TO SUPEROXIDE RADICALS

Medična Informatika ta Inženerìâ, 2016
The aim of the research was to study the basic descriptors of frontier molecular orbitals of 3- aryl (aralkyl) xanthine using semi-empirical quantum- chemical methods and substantiate their impact on the manifestation of anti-radical activity ...
V. P. Ryzhenko, O. A. Ryzhov, S. V. Levich, I. F. Belenichev, К. V. Aleksandrova   +4 more
doaj   +1 more source

The corrosion inhibition of (2Z,2′Z)-4,4′-(1,2-phenylene bis(azanediyl))bis(4-oxobut-2-enoic acid) for carbon steel in acidic media using DFT

Egyptian Journal of Petroleum, 2019
A new synthesized sodium salt of [2Z,2′Z)-4,4′-(1,2-phenylene bis(azanediyl))bis(4-oxobut-2-enoic acid] (CI) is tested as corrosion inhibitor for carbon steel (CS) in 0.5 M H2SO4 solutions via electrochemical techniques.
K.M. Zohdy, A.M. El-Shamy, Atef Kalmouch, Elshafie A.M. Gad   +3 more
doaj   +1 more source

Quantitative Structure and Activity Relationship Modeling Study of Corrosion Inhibitors: Genetic Function Approximation and Molecular Dynamics Simulation Methods

International Journal of Electrochemical Science, 2011
QSAR studies on the inhibition corrosion efficiencies of twenty three organic compounds on steel surface in hydrochloric acid solutions using several physicochemical descriptors and investigation of the adsorption of these compounds on the steel surface ...
K.F. Khaled, N.S. Abdel-Shafi
doaj   +1 more source

The Qsar Study of Azole Derivatives Using Molecular Descriptors for Quantum Molecular States.

Current health sciences journal, 2016
Azoles are the main antifungal agents currently used in systemic therapy and local mycoses. The class of azole derivatives has been studied using fingerprint descriptors based on electronegativity of the occupied molecular orbitals (OMO) and unoccupied molecular orbitals (UMO).
Amzoiu, M.O., Cristea, Oana Mariana
openaire   +2 more sources

QSAR modeling of antimalarial activity of urea derivatives using genetic algorithm–multiple linear regressions

Journal of Saudi Chemical Society, 2016
A quantitative structure–activity relationship (QSAR) was performed to analyze antimalarial activities of 68 urea derivatives using multiple linear regressions (MLR).
Abolghasem Beheshti, Eslam Pourbasheer, Mehdi Nekoei, Saadat Vahdani   +3 more
doaj   +1 more source

Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications [PDF]

Journal of Computational Chemistry, 2021
AbstractMolecular interaction fields (MIFs), describing molecules in terms of their ability to interact with any chemical entity, are one of the most established and versatile concepts in drug discovery. Improvement of this molecular description is highly desirable for in silico drug discovery and medicinal chemistry applications.
Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross 0001, Gabriele Cruciani, Loriano Storchi   +6 more
openaire   +4 more sources

Propriedades químico-quânticas empregadas em estudos das relações estrutura-atividade Quantum chemical properties used in structure-activity relationship studies

Química Nova, 2010
In this work we show that structure-activity relationship studies are of great importance in modern chemistry and biochemistry. In order to obtain a significant correlation, it is crucial that appropriate descriptors be employed.
Agnaldo Arroio, Káthia M. Honório, Albérico B. F. da Silva   +2 more
doaj   +1 more source