همایش ملی بیوانفورماتیک ایران

صفحه اصلی / 4th international edition and 13th Iranian Conference on Bioinformatics

Investigation of the interaction between 2-aminothiazole and bovine serum albumin (BSA), using the methods of molecular docking calculations and density functional theory (DFT)

نویسندگان :

Forough Pakzadi¹ Yaghub Pazhang² Ebrahim Nemati-Kande³

1- Department of Biology, Faculty of Science, Urmia University, Urmia, Iran 2- Department of Biology, Faculty of Science, Urmia University, Urmia, Iran 3- Department of Physical Chemistry, Faculty of Chemistry, Urmia University, Urmia, Iran

کلمات کلیدی :

BSA،2-amibothiazole،Molecular Docking،DFT

چکیده :

Serum albumin, which constitute a large protein of plasma, play an essential role in regulating the distribution and bioavailability of biologically active substances, including drugs[1]. Understanding how drugs interact with serum albumins is vital for assessing their pharmacokinetic behavior and therapeutic effectiveness. This study examines the binding interaction between 2-amibothazole, a heterocyclic compound, and bovine serum albumin (BSA) using various computational techniques, including Molecular Docking[2] and density functional theory (DFT) calculations[3]. The research provides in-depth analysis of the binding affinity between 2-aminothiazole and BSA, offering a clear understanding of the binding mechanism through DFT simulations. Additionally, the study evaluates the potential toxicity of the drug by applying quantum theory of atoms in molecules (QTAIM) noncovalent interaction indices (NCI) and reduced density gradient (RDG) analysis. These findings emphasize the critical role of serum albumins in the distribution and stability of drugs, especially active compounds used in cancer, antibacterial and anti-inflammatory treatments. The results also highlight the therapeutic significance of 2-aminothiazole and its derivatives, demonstrating the potential of BSA as a model for studying drug-protein interactions, this research contributes to the development of more effective drug delivery systems and combination therapies, offering valuable insights into the pharmacodynamics, pharmacokinetics and toxicity of biologically active compounds.