New insights into alpha-lactalbumin behavior upon interaction with resveratrol and curcumin by spectroscopic and molecular modeling techniques: binary and ternary system comparison

Jahanshahtalab, Mahtab; Kamshad, Maryam; Rezaei, Sakineh; Beigoli, Sima; Rad, Atena Sharifi; Mehrzad, Jamshid; Moghadam, Sattar Khashkhashi; Mokaberi, Parisa; Gharebaghi, Setayesh; Saberi, Mohammad Reza; Chamani, Jamshidkhan

doi:10.1007/s13738-019-01608-3

Cited by 26 publications

(12 citation statements)

References 38 publications

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“…Ten runs were performed in all cases per each ligand structure, and for each run the best pose was saved. The interactions of complex with protein, including hydrogen bonds and hydrophobic interactions, were analyzed using Discovery studio 4.0 client [22] and PyMol [23].…”

Section: Molecular Docking Studymentioning

confidence: 99%

NOVEL Co(II) Ni(II) AND Cu(II) COMPLEXES OF TRIDENTATE ONS DONOR SCHIFF BASE LIGANDS: SYNTHESIS, CHARACTERIZATION, DNA CLEAVAGE, MOLECULAR DOCKING, ANTIOXIDANT AND ANTIMICROBIAL STUDIES

Salomanravi

Asha²,

Veeraputhiran³

et al. 2022

JASR

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A new Schiff base ligand 2-((2-furylmethylene)amino)benzenethiol of the type ONS has been synthesized from 2- aminothiophenol and 2-furfuraldehyde and complexed with Co(II), Ni(II) and Cu(II) metal ions. The synthesized ligand and complexes [Co(II),Ni(II) 8Cu(II)] were characterized using various spectral techniques viz., IR, NMR, EI-MS and thermogravimetric analysis. The geometry of the synthesized complexes was confirmed by electronic spectra, magnetic moment measurements and EPR analysis. DNA cleavage studies were performed using Gel electrophoresis method. The antibacterial activity of all the metal complexes studied against Gram positive bacterial strains Bacillus substilis, Staphylococcus aureus, and also Gram negative bacteria Escherichia coli, Pseudomonas fluorescens and Klebsiella pneumoniae with comparison to Gentamycin. Antifungal activities were carried out against two fungal strains i.e. Aspergillus Niger and Candida albicans. Schiff base and its metal complexes were also screened for in vitro antioxidant activity and was observed that the Co(II) complex shows enhanced activity when compared to ligand and other metal complexes and was further substantiated by molecular docking studies.

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Section: Molecular Docking Studymentioning

confidence: 99%

NOVEL Co(II) Ni(II) AND Cu(II) COMPLEXES OF TRIDENTATE ONS DONOR SCHIFF BASE LIGANDS: SYNTHESIS, CHARACTERIZATION, DNA CLEAVAGE, MOLECULAR DOCKING, ANTIOXIDANT AND ANTIMICROBIAL STUDIES

Salomanravi

Asha²,

Veeraputhiran³

et al. 2022

JASR

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“…The addition of CRA ([CRA]:[ α ‐glu] = 8:1) caused a decrease in the contents of α ‐helix and random coil of α ‐glucosidase from 36.1% to 30.6% and from 33.0% to 29.5%, while the proportions of β ‐sheet and β ‐turn were enhanced from 10.4% to 14.2% and from 20.5% to 25.7%, respectively. The loss of α ‐helix contents in α ‐glucosidase demonstrated that CRA interacted with the amino acid residues of the main polypeptide chain and damaged the hydrogen bonding network, which induced a looser protein conformation . These consequences suggested that the binding of CRA to α ‐glucosidase may lead to a fractional extension of the protein polypeptide chain, and the conformation of α ‐glucosidase was altered to induce the active center transfer or the shutdown of the enzyme …”

Section: Resultsmentioning

confidence: 99%

“…The loss of -helix contents in -glucosidase demonstrated that CRA interacted with the amino acid residues of the main polypeptide chain and damaged the hydrogen bonding network, which induced a looser protein conformation. 52 These consequences suggested that the binding of CRA to -glucosidase may lead to a fractional extension of the protein polypeptide chain, and the conformation of -glucosidase was altered to induce the active center transfer or the shutdown of the enzyme. 33…”

Section: Spectramentioning

confidence: 99%

Inhibitory effect of corosolic acid on α‐glucosidase: kinetics, interaction mechanism, and molecular simulation

Pan

et al. 2019

J Sci Food Agric

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BACKGROUND The suppression of α‐glucosidase activity to retard glucose absorption is an important therapy for type‐2 diabetes. Corosolic acid (CRA) is a potential antidiabetic component in many plant‐based foods and herbs. In this study, the interplay mechanism between α‐glucosidase and corosolic acid was investigated by several methods, including three‐dimensional fluorescence spectra, circular dichroism spectra, and molecular simulation. RESULTS Corosolic acid significantly inhibited α‐glucosidase reversibly in an uncompetitive manner and its IC50 value was 1.35 × 10−5 mol L−1. A combination of CRA with myricetin exerted a weak synergy against α‐glucosidase. The intrinsic fluorescence of α‐glucosidase was quenched via a static quenching course and the binding constant was 3.47 × 103 L mol−1 at 298 K. The binding of CRA to α‐glucosidase was mainly driven by hydrophobic forces and resulted in a partial extension of the protein polypeptide chain with a loss of α‐helix content. The molecular simulation illustrated that CRA bound to the entrance part of the active center of α‐glucosidase and interacted with the amino acid residues Ser157, Arg442, Phe303, Arg315, Tyr158, and Gln353, which could hinder the release of substrate and catalytic reaction product, eventually suppressing the catalytic activity of α‐glucosidase. CONCLUSIONS These results may suggest new insights into corosolic acid from food sources as a potential α‐glucosidase inhibitor that could better control diabetes. © 2019 Society of Chemical Industry

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“…[45] The interactions of M3P with DNA/BSA, including hydrogen bonds and hydrophobic interactions, were analyzed using Discovery studio 4.0 client [46] and PyMol. [47]…”

Section: Molecular Docking Studiesmentioning

confidence: 99%

Experimental and theoretical studies of 1,3,5‐tris (bromomethyl)‐2,4,6‐trimethylbenzene with 2‐pyridone

Asha

Rahini

Daisy

et al. 2021

J of Physical Organic Chem

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In this present work, a new compound 1- ({2,4,methyl]phenyl}methyl)-2H-pyridin-2-one hydrate (M3P) has been synthesized and characterized by IR, 1 H, and 13 C NMR and single-crystal X-ray diffraction analysis. The molecular geometry, frontier molecular orbital energies, and thermodynamic properties of the title molecule were explored using density functional theory (DFT) calculation via B3LYP method with 631 ++G (d,p) basis set. The compound (M3P) crystallizes in the space group of P-1 with unit cell parameter a = 9.8224(12) Å, b = 11.6383(14) Å, c = 11.8865 (14) Å, α = 64.6410(10) , β = 81.156(2) , γ = 69.5910(10) , V = 1150.8(2) Å3,and Z = 2. Furthermore, Hirshfeld surface analysis was performed to observe better intermolecular interactions in the crystal packing. The nature of the interaction of M3P with DNA and BSA protein was studied using molecular docking analysis. DNA binding studies were also done using UV spectrophotometric method. The compound moderately binds with CT-DNA which is comparable with the docking results. in vitro anti-microbial activities against some bacterial and fungal strains were investigated. M3P shows good response against bacteria Pseudomonas aeruginosa and Klebsiella pneumonia and fungi Candida albicans and Aspergillus niger.

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New insights into alpha-lactalbumin behavior upon interaction with resveratrol and curcumin by spectroscopic and molecular modeling techniques: binary and ternary system comparison

Cited by 26 publications

References 38 publications

NOVEL Co(II) Ni(II) AND Cu(II) COMPLEXES OF TRIDENTATE ONS DONOR SCHIFF BASE LIGANDS: SYNTHESIS, CHARACTERIZATION, DNA CLEAVAGE, MOLECULAR DOCKING, ANTIOXIDANT AND ANTIMICROBIAL STUDIES

NOVEL Co(II) Ni(II) AND Cu(II) COMPLEXES OF TRIDENTATE ONS DONOR SCHIFF BASE LIGANDS: SYNTHESIS, CHARACTERIZATION, DNA CLEAVAGE, MOLECULAR DOCKING, ANTIOXIDANT AND ANTIMICROBIAL STUDIES

Inhibitory effect of corosolic acid on α‐glucosidase: kinetics, interaction mechanism, and molecular simulation

Experimental and theoretical studies of 1,3,5‐tris (bromomethyl)‐2,4,6‐trimethylbenzene with 2‐pyridone

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