scholarly journals Studies on the Interaction between Three Small Flavonoid Molecules and Bovine Lactoferrin

2018 ◽  
Vol 2018 ◽  
pp. 1-10 ◽  
Author(s):  
Junyi Huang ◽  
Zhenmin Liu ◽  
Qiaorong Ma ◽  
Ziyu He ◽  
Zhidian Niu ◽  
...  
Keyword(s):  
Conformational Changes ◽  
Electrostatic Interactions ◽  
Synchronous Fluorescence ◽  
Van Der Waals Interactions ◽  
Bovine Lactoferrin ◽  
Visible Absorption ◽  
Synchronous Fluorescence Spectra ◽  
Different Temperatures ◽  
Number Of Binding Sites ◽  
New Compounds

The interaction between three flavonoids, i.e., Luteolin (LTL), Quercetin (QCT), and Naringenin (NGN) and bovine lactoferrin (BLF) at pH 7.4 was investigated by fluorescence quenching spectra, synchronous fluorescence spectra, and UV-visible absorption spectra. The results indicate the fluorescence of BLF quenched by Luteolin (LTL), Quercetin (QCT), and Naringenin (NGN) via static quenching. The main force between QCT and LTL with BLF was van der Waals interactions and hydrogen bonds. Electrostatic interactions played a major role in the binding process of interaction between NGN and BLF. Synchronous fluorescence was used to study the conformational changes of BLF. The values of binding constant (Ka) and number of binding sites (n) at different temperatures (300K, 305K, 310K) were also calculated, respectively. The results of corresponding thermodynamic parameters as well as binding distance between BLF and LTL, QCT, or GNG were obtained. These results implied that Luteolin (LTL), Quercetin (QCT), and Naringenin (NGN) could provide important guides for compound quantity (e.g., medicine dosage) and the design of new compounds (or drugs).

scholarly journals Effect of propan-2-ol on enzymic and structural properties of elongation factor G

1989 ◽  
Vol 261 (3) ◽  
pp. 725-731 ◽  
Author(s):  
M Masullo ◽  
G Parlato ◽  
E De Vendittis ◽  
V Bocchini
Keyword(s):  
Conformational Changes ◽  
Structural Changes ◽  
Elongation Factor ◽  
Elongation Factor G ◽  
Fluorescence Measurements ◽  
Different Temperatures ◽  
Number Of Binding Sites ◽  
Kinetics Of ◽  
Factor G

Elongation factor G (EF-G) can support a GTPase activity in vitro even in the absence of ribosomes when propan-2-ol is present [GTPasep; De Vendittis, Masullo & Bocchini (1986) J. Biol. Chem. 261, 4445-4450]. In the present work the GTPasep activity of EF-G was further studied by investigating (i) the effect of ionic environment on GTPasep and (ii) the influence of propan-2-ol on the molecular structure of EF-G as determined by fluorescence and c.d. measurements. In the presence of 1-300 mM univalent cations (M+) alone, no detectable GTPasep activity was measured; however, in the presence of 1 mM-Mg2+ a considerable stimulation was observed at 40 mM-Li+ or 75 mM-NH4+. Among bivalent cations (M2+), 1 mM-Sr2+, 2-5 mM-Ca2+ and 1 mM-Ba2+ were the most effective, but, in the presence of 75 mM-NH4+, Mg2+ and Mn2+ became the most efficient, whereas the stimulation by other M2+ species was considerably decreased. C.d. measurements showed that the alcohol increased the mean molar residue ellipticity of EF-G at 285 nm, but not at 220 nm. As estimated from fluorescence measurements, in the presence of 20% (v/v) propan-2-ol the value of the dissociation constant of the complex formed between EF-G and 8-anilino-1-naphthalene-sulphonate decreased from 8 to 5 microM; similarly, the number of binding sites on EF-G for the fluorescent probe decreased from 13 to 6. Finally, the alcohol enhanced the quenching of the intrinsic fluorescence of EF-G caused by either acrylamide or KI. The data support the hypothesis that propan-2-ol induces moderate conformational changes of EF-G that make the catalytic centre accessible to the substrate even in the absence of ribosomes. Kinetics of GTPasep studied at different temperatures did not reveal additional structural changes of EF-G occurring with time or temperature.

scholarly journals Impact of Deuteration and Temperature on Furan Ring Dynamics

Molecules ◽  
2021 ◽  
Vol 26 (10) ◽  
pp. 2889
Author(s):  
Przemyslaw Dopieralski ◽  
Iryna V. Omelchenko ◽  
Zdzislaw Latajka
Keyword(s):  
Conformational Changes ◽  
Furan Ring ◽  
Computational Studies ◽  
Significant Progress ◽  
Dynamic Simulations ◽  
Cyclic Molecules ◽  
Ring Dynamics ◽  
Different Temperatures ◽  
Long Time ◽  
Shape And Size

Despite significant progress in conformational analysis of cyclic molecules, the number of computational studies is still limited while most of that available in the literature data have been obtained long time ago with outdated methods. In present research, we have studied temperature driven conformational changes of the furan ring at three different temperatures. Additionally, the effect of deuteration on the ring dynamics is discussed; in addition, the aromaticity indices following the Bird and HOMA schemes are computed along all trajectories. Our ab initio molecular dynamic simulations revealed that deuteration has changed the furan ring dynamics and the obvious consequences; in addition, the shape and size of molecule are expected to be different.

scholarly journals Dynamical strengthening of covalent and non-covalent molecular interactions by nuclear quantum effects at finite temperature

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Huziel E. Sauceda ◽  
Valentin Vassilev-Galindo ◽  
Stefan Chmiela ◽  
Klaus-Robert Müller ◽  
Alexandre Tkatchenko
Keyword(s):  
Finite Temperature ◽  
Electrostatic Interactions ◽  
Zero Point ◽  
Quantum Effects ◽  
Van Der Waals Interactions ◽  
Interatomic Distances ◽  
Point Energy ◽  
Molecular Bond ◽  
Energy Surfaces ◽  
Nuclear Quantum Effects

AbstractNuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often enhance electronic interactions and, in turn, can result in dynamical molecular stabilization at finite temperature. The underlying physical mechanism promoted by NQE depends on the particular interaction under consideration. First, the effective reduction of interatomic distances between functional groups within a molecule can enhance the n → π* interaction by increasing the overlap between molecular orbitals or by strengthening electrostatic interactions between neighboring charge densities. Second, NQE can localize methyl rotors by temporarily changing molecular bond orders and leading to the emergence of localized transient rotor states. Third, for noncovalent van der Waals interactions the strengthening comes from the increase of the polarizability given the expanded average interatomic distances induced by NQE. The implications of these boosted interactions include counterintuitive hydroxyl–hydroxyl bonding, hindered methyl rotor dynamics, and molecular stiffening which generates smoother free-energy surfaces. Our findings yield new insights into the versatile role of nuclear quantum fluctuations in molecules and materials.

scholarly journals The intercalation of imidazoacridinones into DNA induces conformational changes in their side chain.

2000 ◽  
Vol 47 (1) ◽  
pp. 65-78 ◽  
Author(s):  
J Mazerski ◽  
K Muchewicz
Keyword(s):  
Conformational Changes ◽  
Ring System ◽  
Van Der Waals Interactions ◽  
Side Chain ◽  
Intercalation Complex ◽  
Highly Active ◽  
Antitumor Compounds ◽  
Chemical Constitution ◽  
Modelling Techniques ◽  
Dynamics Simulations

Imidazoacridinones (IAs) are a new group of highly active antitumor compounds. The intercalation of the IA molecule into DNA is the preliminary step in the mode of action of these compounds. There are no experimental data about the structure of an intercalation complex formed by imidazoacridinones. Therefore the design of new potentially better compounds of this group should employ the molecular modelling techniques. The results of molecular dynamics simulations performed for four IA analogues are presented. Each of the compounds was studied in two systems: i) in water, and ii) in the intercalation complex with dodecamer duplex d(GCGCGCGCGCGC)2. Significant differences in the conformation of the side chain in the two environments were observed for all studied IAs. These changes were induced by electrostatic as well as van der Waals interactions between the intercalator and DNA. Moreover, the results showed that the geometry of the intercalation complex depends on: i) the chemical constitution of the side chain, and ii) the substituent in position 8 of the ring system.

scholarly journals Calix[4]arene-Based MOFs Controlled by Length of Alkyldiammonium Guests

2014 ◽  
Vol 70 (a1) ◽  
pp. C1713-C1713
Author(s):  
Ki-Min Park ◽  
Eunji Lee ◽  
Huiyeong Ju ◽  
Suk-Hee Moon ◽  
Shim Sung Lee
Keyword(s):  
Electrostatic Interactions ◽  
Three Dimensional ◽  
Van Der Waals Interactions ◽  
Supramolecular Interactions ◽  
Solvothermal Reaction ◽  
Guest Molecules ◽  
Structural Framework ◽  
Guest Species ◽  
Dimensional Network ◽  
Alternative Conformation

Our interest in the development of MOFs with the cavities controlled by guest species has led us to investigate the MOFs based on calix[4]arene derivatives, in which metal ions link the calix unit to give the networks with the cavities accommodating several guest species, because the calix[4]arene-based MOFs contain porosity associated with both the ligand itself and the structural framework. In the present work, we employed a low rim-functionalized calix[4]arene tetraacetic acid (H4CTA) with 1,3-alternative conformation as a multidentate building block and alkyldiamines as the guest molecules. In the solvothermal reaction of H4CTA and Zn(II) ion in the presence of alkyldiamines, two types of new MOFs based on calix[4]arene tetraacetate (CTA4-) depending on the lengths of α,ω–alkyldiammonium guests have been synthesized by including suitable alkyldiammonium guests. Their single-crystal X-ray diffraction analyses reveal that the short alkyldiammonium guests such as ethyldiammonium, propyldiammonium, and butyldiammonium lead to form two-dimensional framework with the cavity consisting of two CTA4-and four Zn(II) ions whereas the alkyldiammonium guests such as heptyldiammonium, octyldiammonium, nonyldiammonium, and decyldiammonium give rise to generate three-dimensional network with the cavity surrounded by six CTA4-and four Zn(II) ions. The alkyldiammonium guests in both MOFs are well accommodated by each cavity via a variety of supramolecular interactions including electrostatic interactions, hydrogen bonds and van der Waals interactions. We will present and discuss a study on the syntheses and characterization of two new MOFs based on calix[4]arene derivative.

scholarly journals Physicochemical Peculiarities of Iodine-Dimethylsulfoxide-H2O Solutions and Effect on Ion Binding to Bovine Serum Albumin

2013 ◽  
Vol 2013 ◽  
pp. 1-5
Author(s):  
K. Grigoryan ◽  
H. Shilajyan
Keyword(s):  
Bovine Serum Albumin ◽  
Serum Albumin ◽  
Bovine Serum ◽  
Electrostatic Interactions ◽  
Entropy Change ◽  
Ion Binding ◽  
Fluorescence Energy Transfer ◽  
Iodide Ion ◽  
Different Temperatures ◽  
Fluorescence Energy

The interaction of iodine with bovine serum albumin (BSA) in dimethylsulfoxide (DMSO) aqueous solutions was studied by means of fluorescence and UV/Vis absorption spectroscopy methods. Physicochemical peculiarities of these solutions were revealed. The results showed that the tri-iodide ion formed in the 1DMSO : 2H2O solution caused the fluorescence quenching of BSA. The modified Stern-Volmer quenching constant and corresponding thermodynamic parameters, the free energy change (), enthalpy change (), and entropy change (), at different temperatures (293, 298, and 303 K) were calculated, which indicated that the hydrophobic and electrostatic interactions were the predominant operating forces. The binding locality distance r between BSA and tri-iodide ion at different temperatures was determined based on Förster nonradiation fluorescence energy transfer theory.

scholarly journals Non-Conventional Features of Plant Oil-Based Acrylic Monomers in Emulsion Polymerization

Molecules ◽  
2020 ◽  
Vol 25 (13) ◽  
pp. 2990 ◽  
Author(s):  
Ananiy Kohut ◽  
Stanislav Voronov ◽  
Zoriana Demchuk ◽  
Vasylyna Kirianchuk ◽  
Kyle Kingsley ◽  
...  
Keyword(s):  
Electrostatic Interactions ◽  
Physical And Mechanical Properties ◽  
Polymer Coatings ◽  
Van Der Waals Interactions ◽  
Vinyl Monomers ◽  
Plant Oil ◽  
Crosslinking Degree ◽  
One Step ◽  
And Control ◽  
Plant Sources

In recent years, polymer chemistry has experienced an intensive development of a new field regarding the synthesis of aliphatic and aromatic biobased monomers obtained from renewable plant sources. A one-step process for the synthesis of new vinyl monomers by the reaction of direct transesterification of plant oil triglycerides with N-(hydroxyethyl)acrylamide has been recently invented to yield plant oil-based monomers (POBMs). The features of the POBM chemical structure, containing both a polar (hydrophilic) fragment capable of electrostatic interactions, and hydrophobic acyl fatty acid moieties (C15-C17) capable of van der Waals interactions, ensures the participation of the POBMs fragments of polymers in intermolecular interactions before and during polymerization. The use of the POBMs with different unsaturations in copolymerization reactions with conventional vinyl monomers allows for obtaining copolymers with enhanced hydrophobicity, provides a mechanism of internal plasticization and control of crosslinking degree. Synthesized latexes and latex polymers are promising candidates for the formation of hydrophobic polymer coatings with controlled physical and mechanical properties through the targeted control of the content of different POBM units with different degrees of unsaturation in the latex polymers.

scholarly journals Study of the Adhesion Mechanism of Acidithiobacillus ferrooxidans to Pyrite in Fresh and Saline Water

Minerals ◽  
2019 ◽  
Vol 9 (5) ◽  
pp. 306 ◽  
Author(s):  
Francisca San Martín ◽  
Claudio Aguilar
Keyword(s):  
Fresh Water ◽  
Electrostatic Interactions ◽  
Saline Water ◽  
Streaming Potential ◽  
Bacterial Attachment ◽  
Van Der Waals Interactions ◽  
Streaming Potentials ◽  
Ph Values ◽  
Na Ions ◽  
Kinetics Of

In the present work, the streaming potential of A. ferrooxidans and pyrite was measured in two environments: fresh and saline water (water with 35 g/L of NaCl) at different pH values. Also, attachment kinetics of A. ferrooxidans to pyrite was studied in fresh and saline water at pH 4. The results show that A. ferrooxidans and pyrite had lower streaming potentials (comparing absolute values) in saline water than in fresh water, indicating the compression in the electrical double layer caused by Cl− and Na+ ions. It was also determined that the bacteria had a higher level of attachment to pyrite in fresh water than in saline water. The high ionic strength of saline water reduced the attractive force between A. ferrooxidans and pyrite, which in turn reduced bacterial attachment. Electrostatic interactions were determined to be mainly repulsive, since the bacteria and mineral had the same charge at pH 4. Despite this, the bacteria adhered to pyrite, indicating that hydrophobic attraction forces and Lifshitz–van der Waals interactions were stronger than electrostatic interactions, which caused the adhesion of A. ferrooxidans to pyrite.

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