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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References
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From machine learning to deep learning: Advances in scoring functions for protein–ligand docking
TL;DR: It is believed that the continuous improvement in ML‐based SFs can surely guide the early‐stage drug design and accelerate the discovery of new drugs.
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Feature Selection Methods in QSAR Studies
TL;DR: This review paper provides an overview of different feature selection techniques applied in QSAR modeling and shows how these techniques can be useful in the design of new compounds with improved potency in the class under study.
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The synthesis and antiviral activity of 4-fluoro-1-beta-D-ribofuranosyl-1H-pyrazole-3-carboxamide.
R. Storer,Claire J. Ashton,Baxter Anthony David,Michael M. Hann,Clara L.P. Marr,Andrew M. Mason,Chi Leung Mo,Myers Peter Leslie,Stewart A. Noble,Charles R. Penn,Niall Galbraith Weir,Jacqueline M. Woods,Paul L. Coe +12 more
TL;DR: A novel fluoropyrazole ribonucleoside has been shown to have significant anti-influenza activity in vitro and is compared and contrasted with the structurally-related compound ribavirin in attempts to identify factors having significant bearing on the mode of action of both compounds.
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A DFT-based quantum theoretic QSAR study of aromatic and heterocyclic sulfonamides as carbonic anhydrase inhibitors against isozyme, CA-II.
Erol Eroğlu,Hasan Turkmen +1 more
TL;DR: DFT/B3LYP level of theory with the 6-31G (d) basis set, was used to calculate a set of molecular descriptors of 30 sulfonamide compounds with carbonic anhydrase inhibitory activity to demonstrate the superiority of DFT over AM1 for quantum calculations of mechanical descriptors.
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Antimicrobial activity of amino acid, imidazole, and sulfonamide derivatives of pyrazolo[3,4-d]pyrimidine
TL;DR: In this article, pyrazolo[3,4-d]pyrimidine with amino acid 3a-d, imidazole 4a−d, carbonyl 6−9, pyrazole 10, pyramolone 11, and sulfonamide 12−17 moieties were synthesized.