Open AccessJournal Article
A DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives
Reads0
Chats0
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
Citations
More filters
Journal ArticleDOI
Dataset on the DFT-QSAR, and docking approaches for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against human esophageal carcinoma (EC-109).
TL;DR: The investigation of the novel hybrid, 1, 2, 3-triazole moiety combined with pyrimidine derivatives against human esophageal carcinoma revealed the presence of hydrogen bond interaction of the ligands with the amino acids residue in the binding sites of the receptor and the correlations between the IC50 and binding energy showed the activeness of ligand conformation.
Journal ArticleDOI
In silico toxicity as a tool for harm reduction: A study of new psychoactive amphetamines and cathinones in the context of criminal science.
TL;DR: Computer-calculated toxicity values of various amphetamines and cathinones are submitted to an unsupervised multivariate analysis, namely Principal Component Analysis (PCA), and to the supervised techniques Soft Independent Modeling of Class Analogy and Partial Least Square-Discriminant Analysis to evaluate how these two NPS groups behave.
Journal ArticleDOI
Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods
TL;DR: In this article, the authors applied factorial design to decide the best conditions to perform quantum calculations to obtain the infrared spectra of 46 seized nonpharmaceutical fentanyls (NPFs) and used multivariate classification to establish the main spectral characteristics of these substances.
References
More filters
Journal ArticleDOI
Accurate Simulation of Optical Properties in Dyes
TL;DR: A quantitative ab initio protocol based on time-dependent density functional theory has been proposed in this paper for modeling dye spectral properties, and the importance of several parameters, such as the methods used for electronic structure calculations, solvent effects, and statistical treatments, have been discussed.
Journal ArticleDOI
Synthesis and SAR of heteroaryl-phenyl-substituted pyrazole derivatives as highly selective and potent canine COX-2 inhibitors.
Cheng Hengmiao,Kristin M. Lundy DeMello,Jin Li,Subas M. Sakya,Kazuo Ando,K. Kawamura,Tomoki Kato,Robert J. Rafka,Burton H. Jaynes,Ziegler Carl B,Rod Stevens,Lisa A. Lund,Donald W. Mann,Carolyn Rose Kilroy,Michelle L. Haven,Erik L. Nimz,Jason K. Dutra,Chao Li,Martha L. Minich,Nicole L. Kolosko,Carol F. Petras,Annette M. Silvia,Scott B. Seibel +22 more
TL;DR: The discovery of heteroaryl-phenyl-substituted pyrazole derivatives as canine selective COX-2 inhibitors as well as structure-activity relationship (SAR) studies of this class of compounds led to the identification of compound 1.
Journal ArticleDOI
Novel pyrazole derivatives with oxa/thiadiazolyl, pyrazolyl moieties and pyrazolo[4,3-d]-pyrimidine derivatives as potential antimicrobial and anticancer agents
TL;DR: Most of the newly synthesized compounds have good to excellent antimicrobial activity and exhibited higher anticancer activity than the doxorubicin as reference drug.
Journal ArticleDOI
Effects of synbiotic fermentation products on primary chemoprevention in human colon cells.
Katrin Stein,Anke Borowicki,Daniel Scharlau,Anika Schettler,Kerstin Scheu,Ursula Obst,Michael Glei +6 more
TL;DR: The observed effects of fermented wheat aleurone enriched with the probiotics could improve detoxification of xenobiotics and therefore may lower colon cancer risk.
Journal ArticleDOI
The design and synthesis of inhibitors of adenosine 5'-monophosphate deaminase.
Stephen David Lindell,Brian A. Moloney,Brian D. Hewitt,Christopher G. Earnshaw,Philip J. Dudfield,Jane E. Dancer +5 more
TL;DR: The search for more stable and accessible structures led to the synthesis of carbocyclic nebularine and deaminoformycin, which are good herbicide and a strong inhibitor of plant AMPDA (IC50 100 nM).