Results 11 to 20 of about 24,900 (287)

Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors

Journal of Molecular Modeling, 2015
The three-dimensional quantitative structure-activity relationship (3D QSAR) models have many applications, although the inherent complexity to understand the results coming from 3D-QSAR arises the necessity of new insights in the interpretation of them.
Morales Bayuelo, Alejandro, Matute Morales, Ricardo, Caballero, Julio   +2 more
openaire   +5 more sources

Studies of trypanocidal (inhibitory) power of naphthoquinones: Evaluation of quantum chemical molecular descriptors for structure–activity relationships

European Journal of Medicinal Chemistry, 2008
Electronic, lipophilic and steric descriptors included in QSAR-2D and -3D are analyzed for a set of ortho- and para-naphthoquinones that have proved to be powerful oxidative agents with potent trypanocidal activities specially against Leptomonas seymouri and Trypanosoma cruzi.
Paulino, M., Alvareda, E. M., Denis, P. A., Barreiro, E. J., Sperandio da Silva, G. M., Dubin, Marta, Castellú, C., Aguilera, S., Tapia, O.   +8 more
openaire   +5 more sources

QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors

Journal of the Turkish Chemical Society, Section A: Chemistry, 2022
Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs)
Ahmad NAZİB ALİAS, Zubainun MOHAMED ZABİDİ   +1 more
doaj   +1 more source

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

Structural Descriptors of Benzenoid Hydrocarbons: A Mismatch between the Estimates and Parity Effects in Helicenes

C, 2022
Benzenoid hydrocarbons have regular structures, attracting the opportunity to test the structural descriptors of their series. In the present study, we compared information entropy, Wiener indices, topological efficiencies, topological roundness, and ...
Denis Sh. Sabirov, Ottorino Ori, Alina A. Tukhbatullina, Igor S. Shepelevich   +3 more
doaj   +1 more source

Biological Activity Relationship of Cyclic and Noncyclic Alkanes Using Quantum Molecular Descriptors

Open Journal of Applied Sciences, 2021
A 3-Dimension-Quantitative Structure-Activity Relationship (3D-QSAR1) approach is applied for the prediction of accurate chemical products made from biological activity and toxicity. Quantum chemical technique allows the construction of the molecular descriptors.
Ahmad Nazib Alias, Zubainun Mohamed Zabidi, Nurul Aimi Zakaria, Zaidatul Salwa Mahmud, Rosliza Ali   +4 more
openaire   +2 more sources

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

GTI-space : the space of generalized topological indices [PDF]

, 2008
A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way.
A.R Matamala, A.R Matamala, A.T Balaban, Adelio R. Matamala, B Zhou, D. Plavšić, D.J Klein, D.J Klein, D.J Klein, E Estrada, E Estrada, E. Estrada, E. Estrada, E. Estrada, E. Estrada, E. Estrada, Ernesto Estrada, G.G Cash, H Wiener, H.P Schultz, H.P Schultz, I Gutman, I Gutman, I Gutman, I Gutman, J. Gálvez, J. Gálvez, J.R Votano, M. Randić, M. Randić, O Ivanciuc, R Todeschini, R.F Brown, W.R. Müller, Z. Mihalić   +34 more
core   +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