Open AccessJournal Article
A DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives
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TLDR
A set of twenty Pyrazole based compounds which had been previously shown to be active against human colon cancer cell (HT29) are use in the study, and it showed that H-bonds played a prominent role in the binding and posed stability of the ligand in the ligandreceptor complexes.Abstract:
Pyrazole derivatives have been described as a group of compounds with various biological activities including anticancer effect. Therefore, a set of twenty Pyrazole based compounds which had been previously shown to be active against human colon cancer cell (HT29) are use in the study. These compounds were optimized using Density Functional Theory (DFT) for the calculations of molecular descriptors that related the bioactivity of these compounds to their structures. The developed quantitative structure activity relation (QSAR) was validated, and it showed the reliability and acceptability of the model. The in silico simulations were carried out on the twenty Pyrazole based compounds with colon cancer cell line, HT29 (PDB ID: 2N8A) using Autodock vina software. The docked complexes were validated and enumerated based on the AutoDock Scoring function to pick out the best inhibitors based on docked Energy. The analysis of the ligand-receptor complexes showed that H-bonds played a prominent role in the binding and posed stability of the ligand in the ligandreceptor complexes. The binding free energy, ΔG calculated ranged from 6.10 kcal/mol – 8.20 Kcal/mol.read more
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Dataset on the DFT-QSAR, and docking approaches for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against human esophageal carcinoma (EC-109).
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References
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Journal ArticleDOI
Real external predictivity of QSAR models: how to evaluate it? Comparison of different validation criteria and proposal of using the concordance correlation coefficient.
Nicola Chirico,Paola Gramatica +1 more
TL;DR: The concordance correlation coefficient is proposed as a complementary, or alternative, more prudent measure of a QSAR model to be externally predictive, and works well on real data sets, where it seems to be more stable, and helps in making decisions when the validation measures are in conflict.
Journal ArticleDOI
Real external predictivity of QSAR models. Part 2. New intercomparable thresholds for different validation criteria and the need for scatter plot inspection.
Nicola Chirico,Paola Gramatica +1 more
TL;DR: This work has studied and compared the general trends of the various criteria relative to different possible biases in external data distributions, using a wide range of different simulated scenarios and proposed new thresholds for each criterion in defining a QSAR model as really externally predictive in a more precautionary approach.
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Novel 1,5-diphenylpyrazole nonnucleoside HIV-1 reverse transcriptase inhibitors with enhanced activity versus the delavirdine-resistant P236L mutant: lead identification and SAR of 3- and 4-substituted derivatives.
Michael J. Genin,Carolyn Biles,Keiser Bj,S M Poppe,S M Swaney,W G Tarpley,Y. Yagi,Donna L. Romero +7 more
TL;DR: Through computationally directed broad screening, a novel 1, 5-diphenylpyrazole (DPP) class of HIV-1 nonnucleoside reverse transcriptase inhibitors (NNRTIs) has been discovered and was significantly more active versus the P236L mutant than delavirdine.
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Synthesis and biological evaluation of some thiazolyl and thiadiazolyl derivatives of 1H-pyrazole as anti-inflammatory antimicrobial agents
Adnan A. Bekhit,Hayam M. A. Ashour,Yasser S. Abdel Ghany,Alaa El-Din A. Bekhit,Azza M. Baraka +4 more
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