Unravelling the thermodynamics and binding interactions of bovine serum albumin (BSA) with thiazole based carbohydrazide: Multi-spectroscopic, DFT and molecular dynamics approach

Rani, Payal; Kiran, .; Chahal, Sandhya; Priyanka, .; Kataria, Ramesh; Kumar, Parvin; Kumar, Shive; Sindhu, Jayant

doi:10.1016/j.molstruc.2022.133939

Cited by 18 publications

(5 citation statements)

References 69 publications

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“…DFT calculations were carried out to support the interpretation of the results concerning the optical properties of the studied ligands. Hirshfeld analysis extensively shows intramolecular interactions like it was observed for other compounds [ 37 , 38 ]. The emissive ligands cover by the spin coating and thermal vapor methods create thin fluorescent films.…”

Section: Introductionmentioning

confidence: 72%

Experimental and Theoretical Studies of the Optical Properties of the Schiff Bases and Their Materials Obtained from o-Phenylenediamine

et al. 2022

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Two macrocyclic Schiff bases derived from o-phenylenediamine and 2-hydroxy-5-methylisophthalaldehyde L1 or 2-hydroxy-5-tert-butyl-1,3-benzenedicarboxaldehyde L2, respectively, were obtained and characterized by X-ray crystallography and spectroscopy (UV-vis, fluorescence and IR). X-ray crystal structure determination and DFT calculations for compounds confirmed their geometry in solution and in the solid phase. Moreover, intermolecular interactions in the crystal structure of L1 and L2 were analyzed using 3D Hirshfeld surfaces and the related 2D fingerprint plots. The 3D Hirschfeld analyses show that the most numerous interactions were found between hydrogen atoms. A considerable number of such interactions are justified by the presence of bulk tert-butyl groups in L2. The luminescence of L1 and L2 in various solvents and in the solid state was studied. In general, the quantum efficiency between 0.14 and 0.70 was noted. The increase in the quantum efficiency with the solvent polarity in the case of L1 was observed (λex = 350 nm). For L2, this trend is similar, except for the chloroform. In the solid state, emission was registered at 552 nm and 561 nm (λex = 350 nm) for L1 and L2, respectively. Thin layers of the studied compounds were deposited on Si(111) by the spin coating method or by thermal vapor deposition and studied by scanning electron microscopy (SEM/EDS), atomic force microscopy (AFM), spectroscopic ellipsometry and fluorescence spectroscopy. The ellipsometric analysis of thin materials obtained by thermal vapor deposition showed that the band-gap energy was 3.45 ± 0.02 eV (359 ± 2 nm) and 3.29 ± 0.02 eV (377 ± 2 nm) for L1/Si and L2/Si samples, respectively. Furthermore, the materials of the L1/Si and L2/Si exhibited broad emission. This feature can allow for using these compounds in LED diodes.

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Section: Introductionmentioning

confidence: 72%

Experimental and Theoretical Studies of the Optical Properties of the Schiff Bases and Their Materials Obtained from o-Phenylenediamine

et al. 2022

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“…The negative value of Gibb's free energy supports the spontaneity of BSA‐R1 and BSA‐R2 complex formation. [ 69 ] Moreover, large negative Gibb's free energy for BSA‐R1 over BSA‐R2 complex confirms the greater binding efficiency of the former. [ 70 ]…”

Section: Resultsmentioning

confidence: 96%

“…The negative value of Gibb's free energy supports the spontaneity of BSA-R1 and BSA-R2 complex formation. [69] Moreover, large negative Gibb's free energy for BSA-R1 over BSA-R2 complex confirms the greater binding efficiency of the former. [70] 3.12 | FRET Forster's non-radiative energy transfer theory can be used to estimate the distance between bovine SA (donor) and the interacting compounds (acceptors).…”

Section: Thermodynamic Parameters For the Bsa-r1 And Bsa-r2 Interactionsmentioning

confidence: 95%

“…Based on these results, it was concluded that TRP residues undergo more conformational changes than TYR residues during BSA-R1 interaction. [69] Furthermore, in the presence of R1, a shift suggested the increment in hydrophobicity surrounding the tryptophan residue. [61] 3.14 | Assessment of the antibacterial activity of R1 and R2…”

Section: Synchronous Fluorescencementioning

confidence: 99%

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Mixed ligand approach for novel hydrazide copper(II) complexes: Structural aspects, theoretical investigation and their biological evaluation

Richa

Kiran

Kushwaha

et al. 2023

Applied Organom Chemis

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In this paper, two novel Cu(II) complexes [CuL(S-1-amino-2-propanol)] (R1) and [CuL(S-2-amino-1-propanol)] (R2) have been synthesized and characterized using Fourier transform infrared (FT-IR), thermogravimetric analysis (TGA), high-resolution mass spectrometry (HR-MS), scanning electron microscopy (SEM) and single crystal X-ray diffraction (SCXRD) technique.The single-crystal XRD analyses show that compounds R1 and R2 crystallized in triclinic and monoclinic crystal systems with P-1 and P2 1 space groups, respectively. The τ5 parameter values of R1 and R2 confirmed distorted square pyramidal geometry around Cu(II) centre. The compounds R1 and R2 possess 2D polymeric chains with (4,4)IIIa and 2C1 topology, respectively. The non-covalent interactions and electrostatic properties were investigated using Hirshfeld surface analysis and density functional theory (DFT). DFT calculations revealed higher stability of R1 over R2. The presence of strong hyper conjugative interactions in carbon-carbon and carbonnitrogen bonds has been confirmed by natural bond orbital (NBO) analysis. Time-dependent (TD)-DFT calculations were also performed to determine the excited state properties. Based on theoretical calculations, the simulated spectra showed absorption maxima at 506 and 743 nm for both complexes. Antimicrobial assays revealed that R1 is significantly antimicrobial against Pseudomonas aeruginosa at 512 and 256 μg/mL for Staphylococcus aureus, correspondingly. Serum binding studies of R1 confirm the existence of instinctive bonding interactions due to negative values on account of ΔG, ΔS and ΔH obtained from thermodynamics studies. In silico molecular dynamics and docking approaches have been used to validate the experimental findings of anti-microbial assay and serum binding studies. A high dock score for R1 over R2 revealed the high binding energy of the former with bacterial protein. It was found that the protein-ligand complex remained stable throughout the dynamic simulation process, and substantial interactions between R1 and bovine serum albumin were observed.

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“…A decrease in the number of binding sites was observed with a rise of temperature, which is an indication of the presence of static quenching mechanism (Table 8). 58,59 Thermodynamic parameters for the BSA-5b and α-amylase-5b…”

Section: Fluorescence-based Enzyme Binding Assaymentioning

confidence: 99%

Development of thiazole-appended novel hydrazones as a new class of α-amylase inhibitors with anticancer assets: an in silico and in vitro approach

et al. 2023

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Unravelling the thermodynamics and binding interactions of bovine serum albumin (BSA) with thiazole based carbohydrazide: Multi-spectroscopic, DFT and molecular dynamics approach

Cited by 18 publications

References 69 publications

Experimental and Theoretical Studies of the Optical Properties of the Schiff Bases and Their Materials Obtained from o-Phenylenediamine

Experimental and Theoretical Studies of the Optical Properties of the Schiff Bases and Their Materials Obtained from o-Phenylenediamine

Mixed ligand approach for novel hydrazide copper(II) complexes: Structural aspects, theoretical investigation and their biological evaluation

Development of thiazole-appended novel hydrazones as a new class of α-amylase inhibitors with anticancer assets: an in silico and in vitro approach

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