Evaluation of Biophysical Interaction between Newly Synthesized Pyrazoline Pyridazine Derivative and Bovine Serum Albumin by Spectroscopic and Molecular Docking Studies

Abstract

In this research, the pyrazoline pyridazine derivative 7-methyl-2-phenyl-4-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyridazine (5d) was studied for its interaction with bovine serum albumin (BSA). Various spectroscopic techniques along with molecular docking analysis were utilized to understand the mechanism of interaction. The quenching of BSA fluorescence by using investigational drug 5d was the basic principle for the methodology. Spectrofluorometric methods and UV-absorption studies were conducted for exploration of the 5d and BSA binding mechanism. The fluorescence quenching mechanism involved in BSA and 5d interaction was static quenching, and a complex formation also occurred between them. Both enthalpy and entropy attained positive values suggesting involvement of hydrophobic forces in BSA and 5d interaction. The Förster distance of 2.23 nm was calculated by fluorescence resonance energy transfer (FRET). An alteration in BSA secondary structure was proven from the conformational studies of BSA-5d interaction. This binding interaction study provided a basis to comprehend the binding interaction between 5d and BSA. These results provided information about sites of BSA involved in its interaction with 5d.

Binding and drug displacement study of colchicine and bovine serum albumin in presence of azithromycin using multispectroscopic techniques and molecular dynamic simulation

“…Micro-environmental changes in the Tyr and Trp amino acid residues are suggested if a shift occurs in the emission wavelength. The shift in wavelength suggests a polarity change round the chromophore molecule [ 28 ]. The Fig.…”

“…Three dimensional (3D) fluorescence spectroscopy was conducted to access microenvironmental changes around Trp and Tyr amino acid residues in the BSA [ 28 ]. In the 3D spectra, four peaks were identified for BSA-colchicine ( Fig.…”

“…The inner filter effects were decreased by correction of fluorescence intensities for absorption and reabsorption of excited and emitted light, respectively. The inner filter effects were decreased using the following equation [ 28 , 29 ]. …”

Interaction study of monoisoamyl dimercaptosuccinic acid with bovine serum albumin using biophysical and molecular docking approaches

“…Further, the interaction between BSA and MiADMSA was investigated using synchronous fluorescence spectroscopy 21 , 39 . The study is helpful to understand the change in the microenvironment of fluorophore residues mainly Tyr and Trp residues of BSA 40 . The synchronous fluorescence spectra at Δλ = 15 nm and 60 nm of BSA (5 µM) with varying concentrations of MiADMSA (0 to 64 μM) are shown in Fig.…”

Synthesis, anticancer activity, and β‐lactoglobulin binding interactions of multitargeted kinase inhibitor sorafenib tosylate (SORt) using spectroscopic and molecular modelling approaches

“…When the excitation wavelength, emission wavelength, and fluorescence intensity as three critical parameters in fluorescence spectroscopy are used in one axis, a new spectrum is created, known as a 3D fluorescence spectrum. [ 40 ] Because contour maps give us valuable information such as shift at the excitation or emission wavelength around the fluorescent peak; advent of a new peak; or vanishing of the existing peak, this spectrum was chosen to monitor conformational changes in BLG due to interaction with SORt. [ 41 ] There were two peaks in the 3D fluorescence spectra (peaks 1 and 2).…”