Theoretical Calculations of Molecular Descriptors for Anticancer Activities of 1, 2, 3-triazole-pyrimidine Derivatives Against Gastric Cancer Cell Line (MGC-803): DFT, QSAR and Docking Approaches

Overview

Journal Heliyon

Specialty Social Sciences

Date 2020 May 29

PMID 32462084

Citations 11

Authors

Rhoda Oyeladun Oyewole

Abel Kolawole Oyebamiji

Banjo Semire

Affiliations

Soon will be listed here.

Abstract

This work used quantum chemical method via DFT to calculate molecular descriptors for the development of QSAR model to predict bioactivity (IC- 50% inhibition concentration) of the selected 1, 2, 3-triazole-pyrimidine derivatives against receptor (human gastric cancer cell line, MGC-803). The selected molecular parameters were obtained by B3LYP/6-31G∗∗. QSAR model linked the molecular parameters of the studied compounds to their cytotoxicity and reproduced their observed bioactivities against MGC-803. The calculated IC tailored the observed IC and greater than standard compound, 5-fluorouracil, suggesting that the developed QSAR model reproduced the observed bioactivity. Statistical analyses (including R, CV. R and gave 0.950, 0.970 and 0.844 respectively) revealed a very good fitness. Molecular docking studies revealed the hydrogen bonding with the amino acid residues in the binding site, as well as ligand conformations which are essential feature for ligand-receptor interactions. Therefore, the methods used in this study are veritable tools that can be employed in pharmacological and medicinal chemistry researches in designing better drugs with improve potency.

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