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
Rhoda Oyeladun OyewoleDepartment of Pure and Applied Chemistry, Faculty of Pure and Applied Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, NigeriaAbel Kolawole OyebamijiDepartment of Basic Sciences, Adeleke University, P.M.B. 250, Ede, Osun State, NigeriaBanjo SemireDepartment of Pure and Applied Chemistry, Faculty of Pure and Applied Sciences, Ladoke Akintola University of Technology, Ogbomoso, Oyo State, Nigeria
2020en
ABI
Аннотация
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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