Synthesis, Characterization, In vitro and In silico studies of N, N-Dimethyl Phenyl Chalcone-Schiff’s base hybrid

Abstract

Three dissimilar N, N-dimethylphenyl chalcone schiff's base hybrids (CSBHs) were synthesized and characterized by nuclear magnetic resonance spectroscopy (NMR), Fourier transform infrared (FT-IR) and ultraviolet-visible spectroscopic techniques by the theoretical as well as investigational methods. The molecular weights of the CSBHs were also confirmed by the Electrospray ionization Mass technique. The in vitro antidiabetic, anti-inflammatory and cytotoxicity were tested for the CSBHs using α-amylase inhibitory and protein anti-denaturation methods. The CSBHs showed good antidiabetic and anti-inflammatory activities and the percentage of inhibitions is nearer to standard drugs acarbose and diclofenac sodium. The molecular docking studies for CSBHs were investigated and their docking results are superior and also density functional theory method are performed for CSBHs to support biological and molecular docking results. The CSBHs showed very good hydrogen bonding interactions with amino acid residues of the enzymes and the CSBHs showed lower band gap and higher electrophilicity index values. In addition, (ADMET) Absorption, Distribution, Metabolism, Excretion and Toxicity study and Protox-II toxicity predictions were performed to check the pharmacological properties of CSBHs.