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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.


ABSTRACT: This work used quantum chemical method via DFT to calculate molecular descriptors for the development of QSAR model to predict bioactivity (IC50- 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 IC50 tailored the observed IC50 and greater than standard compound, 5-fluorouracil, suggesting that the developed QSAR model reproduced the observed bioactivity. Statistical analyses (including R2, CV. R2 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.

SUBMITTER: Oyewole RO 

PROVIDER: S-EPMC7243141 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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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.

Oyewole Rhoda Oyeladun RO   Oyebamiji Abel Kolawole AK   Semire Banjo B  

Heliyon 20200521 5


This work used quantum chemical method via DFT to calculate molecular descriptors for the development of QSAR model to predict bioactivity (IC<sub>50</sub>- 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 bioactiviti  ...[more]

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