Transition Metal Chelation Augments the Half-life of Secnidazole: Molecular Docking and Fluorescence Spectroscopic Approaches

Abstract

This current research aimed to establish the most required pharmacodynamics parameters of two transition metal complexes of an antimicrobial drug secnidazole. The spectroscopic fluorescence quenching strategy was outlined to evaluate the binding mechanism and binding affinity of nickel (II) and chromium (III) complexes of secnidazole with bovine serum albumin (BSA). The conformational modifications and the interacting patterns of the protein due to the interaction of the parent compound of the metal complexes have been investigated by molecular docking approach. The ligand-protein interactions were confirmed by the spectral quelling of the serum protein’s intensity in the presence of metal chelate of secnidazole. The quenching mechanism was an endothermic dynamic process. The calculated thermodynamic factors delineated van der Waals interactions mainly influenced the spontaneous process. The UV-fluorescence curves were studied to establish the energy transformation profile according to the Förster resonance energy transfer (FRET) theory. The double-logarithm plot exhibited the binding number that ensured the drug-protein interaction was at a 1:1 ratio. The compared binding constants dictated that both metal chelates gained higher binding affinity, longer half-life, and achieved the capacity to show the pharmacological effects by a lower dose than the parent molecule.

Interactions of linagliptin, rabeprazole sodium, and their formed complex with bovine serum albumin: Computational docking and fluorescence spectroscopic methods

“…The appearance of one ligand during the binding process of another ligand with protein has a significant effect on the binding mode and affinity of the drug to the protein. The presence of one drug or ion may alter the binding strength or affinity of the other drug with the macromolecule 21,22 . The binding affinity and binding mode of the ligand are highly temperature dependent.…”

“…Both of the parameters ( K b and n ) can be computed from the intercept and slope values of the regression line found from log( F 0 – F )/ F versus log{[ D ] 0 – n [ P ] 0 ( F 0 – F )/ F } plot. It is important to state that the change of binding affinity was enumerated by applying the following relationship 21,22 : …”

“…It is important to state that the change of binding affinity was enumerated by applying the following relationship 21,22 :…”

Chemical and Pharmacological Profiling of Wrightia coccinea (Roxb. Ex Hornem.) Sims Focusing Antioxidant, Cytotoxic, Antidiarrheal, Hypoglycemic, and Analgesic Properties

“…Molecular docking analysis was performed to interpret the interactive profile of the four isolated compounds from W. coccinea with their target proteins. The widely used popular software packages, including PyRx, PyMoL 2.3, and BIOVA Discovery Studio version 4.5, were utilized during for the in silico study of the isolated compounds from W. coccinea according to the semiflexible procedures described in several studies [36][37][38][39][40][41].…”

Iron (II) and Zinc (II) complexes of gemifloxacin mesylate: synthesis, characterization, serum binding profiling, and evaluation of antimicrobial activity

“…Most of the 295-400 nm range of fluorescence emission spectra were reported at 280 nm excitation wavelength. The test tubes containing the solution of BSA and the drug or its complexes were heated at least 10 min before the measurements (in fluorescence spectrophotometer F-7000) (Tanwir et al, 2012;Hossain et al, 2020b;Hossain et al, 2020c).…”