DFT, molecular docking and experimental FT-IR, laser-Raman, NMR and UV investigations on a potential anticancer agent containing triazole ring system
Yusuf Sert, Gamal A. El‐Hiti, Halil Gökçe, Fatih Ucun, Bakr F. Abdel-Wahab, Benson M. Kariuki
Topics & Concepts
ChemistryNatural bond orbitalPotential energy surfaceComputational chemistryDocking (animal)1,2,4-TriazoleBasis setDensity functional theoryMoleculeMolecular orbitalTriazoleCarbon-13 NMRStereochemistryOrganic chemistryNursingMedicineSynthesis and biological activityNonlinear Optical Materials ResearchSynthesis and Characterization of Heterocyclic Compounds