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Synthesis, quantum mechanical calculations, molecular docking, Hirshfeld surface analysis and ADMET estimation studies
Abstract
Synthesis, crystallographic characterization, spectroscopic (FT-IR, UV-Vis, NMR) and density functional studies of (E)-3-(anthracene-10-yl)-1-(napthalen-1-yl)prop-2-en-1-one (3ANP) have been reported. The molecular structure obtained from single crystal X-ray diffraction method of the investigated compound was compared with theoretical values by DFT method at B3LYP with 6-311G(d,p) basis set. The 3ANP crystallizes in triclinic space group P1 with a = 8.3426(5), b = 10.4643(6), c = 11.3925(6). Hirshfeld surface analysis was performed to confirm the existence of intra- intermolecular and other interactions using Crystal Explorer. In addition to the optimized geometrical structure, molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, non-linear optical (NLO) property, HOMO, LUMO, mulliken population analysis have been investigated. The electronic properties of the compound were examined using TD-DFT calculations. The calculated vibrational frequencies have been compared with the experimental FT-IR values. Gauge invariant atomic orbital (GIAO) method was used to calculate 1H and 13C NMR chemical shifts in the ground state and was compared with the experimental NMR spectra. Further, the analysis using rules for drug-likeness and ADMET prediction revealed the druggability of the compound. Molecular docking showed the binding energy of -9.4 Kcal/mol and other interactions of 3ANP molecule with protein PDB ID: 1FCQ.