1st International and 10th National Iranian Conference on Bioinformatics
Home Accepted Papers
In-Vitro and In-Silico Study of Naphtalene-Based Schiff-Bases; Synthesis, Charactrization, HSA Binding, and MTT Assay
Paper ID : 1411-ICB10
Authors:
Sudabeh Shokrollahi *, احمد امیری
شیمی معدنی- دانشکده شیمی- دانشگاه تهران
Abstract:
Drug–albumin complexes can be regarded as fundamental model for the drug–protein-binding, owing to the stability, availability, and extraordinary binding capacity of albumin. In summary, the investigation of the interactions between anticancer agents and HSA is bound to be revealing [1,2]. Herein, four Schiff-bases have been synthesised by the reaction of 1,5-Naphthalenediamine (p-ND) with the four aldehyde drivatives and characterised by UV–Vis, FT-IR, 1H-NMR, and mass spectroscopy. Quantum chemical calculations of synthesized compounds have been carried out by DFT at the B3LYP/6–311++G(d,p) level; these show the results of the calculations to be in accordance with the experimental ones. A comparative analysis of the experimental and calculated vibrational frequencies was performed and significant bands were specified.
The binding affinity between our Schiff-bases and human serum albumin (HSA) was studied under simulated physiological conditions, using absorbance titration experiments, fluorescence spectroscopy, circular dichroism (CD), and molecular docking (MD). Interaction results revealed one molecule of synthesised Schiff-bases to bind to protein. In-vitro anticancer activity of the synthesised compounds was evaluated against the human hepatocellular carcinoma (HepG2) and human breast (MCF-7) cancer cells using MTT assay. Among the compounds, L3 (containing a metoxy substituents) exhibited the highest anticancer activity.
Keywords:
Schiff Base; HSA Binding; Molecular Docking; DFT; Circular Dichroism; MTT assay.
Status : Paper Accepted (Poster Presentation)