Protein binding and cytotoxicity activities of glutamine based metal complexes

• Published in: Journal of molecular structure 2021-09, Vol.1240, p.130540, Article 130540
• Main Authors: John, Liji, Joseyphus, R. Selwin, Dasan, Arish, Joe, I. Hubert, Vibin, M.
• Format: Article
• Language: English
• Subjects: Antioxidant; Cytotoxicity; DFT; EGFR; L-glutamine
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2021.130540

•Glutamine containing Schiff base (thial-L-gln) was designed and synthesized.•The coordination ability of Schiff base was proven by the formation of Co/Ni/Cu/Zn(II) complexes.•Molecular docking results show the best binding affinity towards EGFR.•[Cu(II)-(thial-L-gln)2] was the most potent bioactivity than the other synthesized compounds. In the present study, novel metal(II) complexes with an amino acid based bidentate imine ligand (thial-L-gln) derived from thiophene-2-carboxaldehyde (thial) and L-glutamine (L-gln) have been designed theoretically using DFT calculations and successfully synthesized experimentally. Based on the combined (theoretical and experimental) results, tetrahedral/square-planar geometries have been proposed for the complexes. Molecular docking studies indicate greater interactions of [Cu(II)-(thial-L-gln)2] and [Zn(II)-(thial-L-gln)2] with the EGFR evidenced by best binding energy and hydrogen-bonded residues during interactions. The antimicrobial and antioxidant studies revealed that all complexes exhibit significant activities as compared to thial-L-gln. From cell viability assay and morphological studies, it has been confirmed that the [Cu(II)-(thial-L-gln)2] has significant anticancer activity. [Display omitted]