[HTML][HTML] QSAR analysis of the toxicity of phenols and thiophenols using MLR and ANN
This study gives a quantitative structure–activity relationship (QSAR) analysis of toxicity of
phenols and thiophenols to Photobacterium phosphoreum, which is an important indicator …
phenols and thiophenols to Photobacterium phosphoreum, which is an important indicator …
[HTML][HTML] The inhibitory activity of aldose reductase of flavonoid compounds: Combining DFT and QSAR calculations
M Ghamali, S Chtita, R Hmamouchi, A Adad… - Journal of Taibah …, 2016 - Elsevier
Abstract The DFT-B3LYP method, with the base set 6-31G (d), was used to calculate several
quantum chemical descriptors of 44 substituted flavonoids. The best descriptors were …
quantum chemical descriptors of 44 substituted flavonoids. The best descriptors were …
2D-QSAR study and design of novel pyrazole derivatives as an anticancer lead compound against A-549, MCF-7, HeLa, HepG-2, PaCa-2, DLD-1
FE Bennani, L Doudach, K Karrouchi, CE Rudd… - Computational …, 2023 - Elsevier
In this study, a local quantitative structure–activity relationship (QSAR) models were
developed for set of compounds tested for their inhibitory activity against six different cancer …
developed for set of compounds tested for their inhibitory activity against six different cancer …
Density Functional Theory (DFT) Study on the Nontoxic Alternative of Bisphenol A (BPA) Derivatives: A Comprehensive Review
P Agarwal, A Kumar - Macromolecular Symposia, 2024 - Wiley Online Library
Bisphenol A is an oil‐derived, large market volume chemical with a wide spectrum of
applications in plastics, adhesives, and thermal papers. However, bisphenol A and its …
applications in plastics, adhesives, and thermal papers. However, bisphenol A and its …
[PDF][PDF] Quantitative structure-toxicity relationship studies of aromatic aldehydes to Tetrahymena pyriformis based on electronic and topological descriptors
To establish a quantitative structure-toxicity relationship (QSTR) of a series of 77 aromatic
aldehydes for their acute toxicity against Tetrahymena pyriformis, were used the principal …
aldehydes for their acute toxicity against Tetrahymena pyriformis, were used the principal …
QSAR and docking studies on the pyrimidine derivatives analogs with antileishmanial activity
A Ousaa - RHAZES: Green and Applied Chemistry, 2018 - revues.imist.ma
Leishmaniasis is a disease caused by a number of species of protozoan parasites
belonging to the genus Leishmania, is recognized as an important public health problem …
belonging to the genus Leishmania, is recognized as an important public health problem …
Quantitative structure-activity relationships; studying the toxicity of metal nanoparticles
Y Gao, H Zhai, X She, H Si - Current Topics in Medicinal …, 2020 - ingentaconnect.com
Background: Metal nanomaterials are widely used in various fields, including targeted
therapy and diagnosis. They are extensively used in targeted drug delivery and local …
therapy and diagnosis. They are extensively used in targeted drug delivery and local …
QSAR Study of (5‐Nitroheteroaryl‐1, 3, 4‐Thiadiazole‐2‐yl) Piperazinyl Derivatives to Predict New Similar Compounds as Antileishmanial Agents
To search for newer and potent antileishmanial drugs, a series of 36 compounds of 5‐(5‐
nitroheteroaryl‐2‐yl)‐1, 3, 4‐thiadiazole derivatives were subjected to a quantitative …
nitroheteroaryl‐2‐yl)‐1, 3, 4‐thiadiazole derivatives were subjected to a quantitative …
[PDF][PDF] QSTR analysis and combining DFT of the toxicity of heterogeneous phenols
Quantitative structure–toxicity relationship (QSTR) models are useful to understand how
chemical structure relates to the toxicity of natural and synthetic chemicals. The chemical …
chemical structure relates to the toxicity of natural and synthetic chemicals. The chemical …
Quantitative Structure–Activity Relationship (QSAR) Studies of Some Glutamine Analogues for Possible Anticancer Activity
Abstract A Quantitative Structure–Activity Relationship (QSAR) study was performed to
predict an anticancer activity in tumor cells of thirty-six 5-N-substituted-2-(substituted …
predict an anticancer activity in tumor cells of thirty-six 5-N-substituted-2-(substituted …