Comprehensive analysis of the atenolol – DNA complex by viscometric, molecular docking and spectroscopic techniques

Abstract

This paper discusses multi‐spectroscopic and molecular docking analysis of the interaction between atenolol (ATN) and deoxyribose nucleic acid (DNA) using alizarin (ALZ) as a spectroscopic probe. ATN is a β1‐receptor antagonist belonging to the β‐blocker class of molecules. Experimental findings that were based on different spectroscopic analysis, melting studies, viscometric analysis, 1H nuclear magnetic resonance and circular dichroism studies revealed the presence of a grove‐binding mode. The effect of ionic strength was also studied, and observations suggested that electrostatic interaction also played a minor role during interaction. Molecular docking analysis suggested that the dominant force for the grove‐binding phenomenon was hydrogen bonding between the 24‐H residue of ATN and O of the 10‐G residue, and the 40‐H residue of ATN and N of the 17‐A base residue. Competitive binding study of the ALZ−DNA complex with ATN showed that, despite an increase in the amount of ATN in the ALZ−DNA complex, the overall absorbance remained unchanged. The decrease in fluorescence in the ALZ−DNA system may be due to new non‐fluorescent ATN−DNA−ALZ complex formation.

Estimation of a stronger heparin binding locus in fibronectin domain III14using thermodynamics and molecular dynamics

“…The presence of sharp isobestic points at pH 4.0 at 265 nm and 285 nm indicates the involvement of only one type of interaction. 39 On the contrary, at pH 7.4, there are no such isobestic points, indicating the presence of non-specic mode of binding between FHIP II and heparin. The higher binding capacity of FHIP II observed in Fig.…”

“…The hydrophobic part in side chains of lysine and arginine can also contribute to the hydrophobic interactions with the heparin backbone. The hydrophobic parts of heparin are limited to the acetamide group (39), giving a narrow contribution to the binding. The heat capacity values are in a similar range as observed for other proteins binding to heparin.…”

Exploring the binding mode of donepezil with calf thymus DNA using spectroscopic and molecular docking methods

“…[ 59 ] In this study, the binding mode and the interaction forces between ligand (DNP) and macromolecules (DNA) were predicted with the aid of docking software. [ 60 ] The molecular docking analyses of the DNP–DNA complex are shown in Figure 13, demonstrating that DNP was located in the DNA groove‐binding site, and surrounded by DNA bases including DC9, DG10, DC11, DG12, and DA18. This phenomenon confirmed the results of the FTIR experiment.…”

Exploring the intercalation binding of tiamulin with DNA using multispectroscopy and a molecular modelling approach

“…Therefore, the interaction of drug and DNA has become a hotspot for researchers in recent years. [ 8–10 ]…”