Dataset on the DFT-QSAR, and docking approaches for anticancer activities of 1, 2, 3-triazole-pyrimidine derivatives against human esophageal carcinoma (EC-109).

In silico toxicity as a tool for harm reduction: A study of new psychoactive amphetamines and cathinones in the context of criminal science.

Synthetic fentanyls evaluation and characterization by infrared spectroscopy employing in silico methods

Quantitative Structure-Activity Relationship (QSAR) modelling of the activity of anti-colorectal cancer agents featuring quantum chemical predictors and interaction terms

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.

Oyeladun Rhoda Oyewole

Papers

A DFT-Based QSAR and Molecular Docking Studies on Potent Anti-Colon Cancer Activity of Pyrazole Derivatives