Novel Al(OH)3 and Ti/Fe@Al(OH)3 nano catalyzed of N-(3-((E)-3-(4-Adamant-1-yl)-phenyl) acryloyl) phenyl) quinoline-2-carboxamide Synthesis and its Molecular Docking, Quantum chemical Studies

Abstract

Using a green chemical Al(OH)₃ and Ti/Fe@Al(OH)₃ nanocatalyzed method, a number of new adamantyl substituted quinoline based chalcone derivative 1 to chalcone derivative 4 (CD1 to CD4) have been synthesized. The synthesized CD1 to CD4 compounds were examined using a range of spectroscopic methods, such as mass spectrometry, elemental analysis, ¹HNMR, ¹³CNMR, and FT-IR. These chalcone derivatives (CD1 to CD4) had significant docking scores of -8.06 kcal/mol and -8.94 kcal/mol towards EGFR receptor with more binding affinity, primarily targeting the quinazoline inhibitor (PDB ID: 1M17, Lapitinib), according to in silico molecular docking studies. Measurements using fluorescence and UV–Vis spectroscopy also revealed significant variations in the emission and absorption spectra. Compounds CD1 to CD4 HOMO and LUMO values were found using cyclic voltammetry (CV) investigations, which also showed the charge transfer properties between intramolecular atoms (D-π-A). A maximal red shift was seen in the emission spectra at 500 nm, and this value increased with solvent polarity. Current study green chemical synthesis method utilized for synthesizing novel therapeutic anti-cancer chalcone derivatives for clinical pertinence.