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In‐silico and In‐vitro Studies on the DNA/BSA‐Binding Features of a Mixed Ligand Copper (II) Complex Containing 2‐Methyl Imidazole and a Schiff Base Ligand
Author(s) -
Mohamadi Maryam,
Rezaei Azadeh,
Ebrahimipour S. Yousef,
Falahatipour Soudeh Khanamani,
Mohamadizadeh Fatemeh,
Bemani Mahdeih,
Hajizadeh Mohammad Reza,
Mirzaei Mohammad Reza,
Khoshdel Alireza,
Mahmoodi Mehdi
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904120
Subject(s) - chemistry , copper , hydrogen bond , imidazole , binding constant , ligand (biochemistry) , quenching (fluorescence) , schiff base , bovine serum albumin , van der waals force , crystallography , stereochemistry , binding site , molecule , fluorescence , organic chemistry , receptor , biochemistry , physics , quantum mechanics
The study aimed at investigating the binding features of the mixed ligand Copper (II) complex to BSA and DNA. Both in‐silico and in‐vitro analyses were made to fully assess the binding mechanism and mode of the Copper (II) complex to BSA and DNA. Spectroscopic tests demonstrated the Copper (II) complex reacted with DNA through binding to its minor grooves with the association constant 3.36×10 3 M −1 . This type of interaction was confirmed by molecular docking simulations. Tryptophan quenching analyses at 298, 303 and 308 K showed that the Copper (II) complex reacted with the BSA's ground‐state fluorophore and created a non‐fluorescent adduct. In other words, a static quenching approach was offered with the quenching rate constants within the span of 3.4×10 12 ‐1.28×10 13 M −1 s −1 . Besides, the values of binding constants at various temperatures were achieved, implying the moderate similarity of the Copper (II) complex to the serum's albumin. Research on thermodynamic factors suggested the complex‐BSA bond was an enthalpy‐induced reaction where Van der Waals forces and the hydrogen bond performed the leading role. The simulations of molecular docking verified the test results and demonstrated the amino acids engaged in the bond between BSA and the Copper (II) complex.