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.

Autor: Oyewole RO; Department of Pure and Applied Chemistry, Faculty of Pure and Applied Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria., Oyebamiji AK; Department of Pure and Applied Chemistry, Faculty of Pure and Applied Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria.; Department of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, Nigeria., Semire B; Department of Pure and Applied Chemistry, Faculty of Pure and Applied Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria.
Jazyk: angličtina
Zdroj: Heliyon [Heliyon] 2020 May 21; Vol. 6 (5), pp. e03926. Date of Electronic Publication: 2020 May 21 (Print Publication: 2020).
DOI: 10.1016/j.heliyon.2020.e03926
Abstrakt: 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 R a 2 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.
(© 2020 Published by Elsevier Ltd.)
Databáze: MEDLINE
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