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

This work used quantum chemical method via DFT to calculate molecular descriptors for the development of QSAR model to predict bioactivity (IC 50 - 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 50 tailored the observed IC 50 and greater than standard compound, 5-fluorouracil, suggesting that the developed QSAR model reproduced the observed bioactivity. Statistical analyses (including R 2, CV. R 2 and Ra2 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.