Synthesis, spectroscopic characterization, DFT computations, nonlinear optical profile and molecular docking study of a novel chalcone derivative

Abstract A novel chalcone derivative, (E)-1-(3-hydroxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one (Tx), was synthesized and its spectroscopic characterization was done by using the experimental FT-IR, Laser-Raman, UV–Vis. and NMR spectroscopic techniques. To support experimental spectroscopic data, computational analyses were performed with DFT/B3LYP method at the 6-311G++(d,p) basis set. The assignments of fundamental vibrational modes were defined in terms of PED% by using VEDA4xx software. HOMO, LUMO and UV–Vis. Spectral analyses were used for determination of molecular electronic transitions. By considering the computed HOMO and LUMO energy values, some global reactivity descriptors were theoretically investigated. MEP surface mapping was used to determine the nucleophilic and electrophilic reactive sites within the compound Tx. Thermodynamic features of the compound were theoretically studied within gas phase. The static polarizabilities and first order hyperpolarizabilities were used to investigate non-linear optical (NLO) profile of the compound. The protein-ligand interactions for the compound Tx docked into a breast cancer resistance protein ATP-binding cassette sub-family G member 2 (PDB ID: 6FFC ) were investigated with the molecular docking analysis.