Quantum chemical descriptors in quantitative structure–activity relationship models and their applications
L Wang, J Ding, L Pan, D Cao, H Jiang… - … and Intelligent Laboratory …, 2021 - Elsevier
With the accumulation of chemical and biological experimental data and the continuous
development of mathematical statistical algorithms, quantitative structure–activity …
development of mathematical statistical algorithms, quantitative structure–activity …
Computational Prediction of 3, 5-Diaryl-1H-Pyrazole and spiropyrazolines derivatives as potential acetylcholinesterase inhibitors for alzheimer disease treatment by …
MA El Alaouy, M Alaqarbeh, M Ouabane… - Journal of …, 2024 - Taylor & Francis
The efficacy of 40 synthesized variants of 3, 5-diaryl-1H-pyrazole and spiropyrazoline'
derivatives as acetylcholinesterase inhibitors is verified using a quantitative three …
derivatives as acetylcholinesterase inhibitors is verified using a quantitative three …
Known compounds and new lessons: structural and electronic basis of flavonoid-based bioactivities
Flavonoids correspond to a major class of polyphenolic phytochemicals with flavone as
major parent scaffold. This class of compounds is attributed with very rich nutritional as well …
major parent scaffold. This class of compounds is attributed with very rich nutritional as well …
Classification of cyclooxygenase-2 inhibitors using support vector machine and random forest methods
Z Qin, Y Xi, S Zhang, G Tu, A Yan - Journal of Chemical …, 2019 - ACS Publications
This work reports the classification study conducted on the biggest COX-2 inhibitor data set
so far. Using 2925 diverse COX-2 inhibitors collected from 168 pieces of literature, we …
so far. Using 2925 diverse COX-2 inhibitors collected from 168 pieces of literature, we …
Design, synthesis, molecular modeling and anti-HIV assay of novel quinazolinone incorporated coumarin derivatives
M Safakish, Z Hajimahdi, MR Aghasadeghi… - Current HIV …, 2020 - ingentaconnect.com
Background: The emergence of drug-resistant viral strains has created the need for the
development of novel anti-HIV agents with a diverse structure that targets key enzymes in …
development of novel anti-HIV agents with a diverse structure that targets key enzymes in …
Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular …
Y Wang, S Feng, H Gao, J Wang - Journal of Biomolecular …, 2020 - Taylor & Francis
Phosphopantetheine adenylyltransferase (PPAT) has been recognized as a promising
target to develop novel antimicrobial agents, which is a hexameric enzyme that catalyzes the …
target to develop novel antimicrobial agents, which is a hexameric enzyme that catalyzes the …
3D-QSAR, Scaffold Hopping, Virtual Screening, and Molecular Dynamics Simulations of Pyridin-2-one as mIDH1 Inhibitors
Y Wang, S Jia, F Wang, R Jiang, X Yin… - International …, 2024 - pmc.ncbi.nlm.nih.gov
Isocitrate dehydrogenase 1 (IDH1) is a necessary enzyme for cellular respiration in the
tricarboxylic acid cycle. Mutant isocitrate dehydrogenase 1 (mIDH1) has been detected …
tricarboxylic acid cycle. Mutant isocitrate dehydrogenase 1 (mIDH1) has been detected …
Comparative Molecular Field Analysis (CoMFA), Molecular Docking and ADMET Study on Thiazolidine-4-carboxylic acid Derivatives as New Neuraminidase Inhibitors …
L Bourougaa, M Ouassaf… - Acta Chimica Slovenica, 2023 - search.ebscohost.com
The objective of this research was to create a 3D-QSAR CoMFA model for a set of twenty-
five neuraminidase inhibitors containing thiazolidine-4-carboxylic acid derivatives and to …
five neuraminidase inhibitors containing thiazolidine-4-carboxylic acid derivatives and to …
Phytochemical Characterization, Antioxidant and Anti-Inflammatory Effects of Cleome arabica L. Fruits Extract against Formalin Induced Chronic Inflammation in …
I Allagui, M Horchani, N Zammel, M Jalouli, A Elfeki… - Molecules, 2022 - mdpi.com
In recent decades, the use of herbs and plants has been of great interest, as they have been
the sources of natural products, commonly named as bioactive compounds. In specific, the …
the sources of natural products, commonly named as bioactive compounds. In specific, the …
Target based structural optimization of substituted pyrazolopyrimidine analogues as inhibitor for IRAK4 by 3D-QSAR and molecular simulation
L Zhao, L Fu, G Li, Y Shen, Y Hu, Y Chen, Y Wang - Structural Chemistry, 2022 - Springer
Abstract 3D-QSAR models were established using 52 compounds of pyrazolopyrimidine
analogues with multiple substituents. We studied the relationship between molecular …
analogues with multiple substituents. We studied the relationship between molecular …