scholarly journals Vinblastine and vincristine as anticancer molecules stopping the tubulin dimers

2020 ◽  
Vol 9 (1) ◽  
pp. 870-874
Keyword(s):  
Tyrosine Kinase ◽  
Ligand Binding ◽  
Ir Spectra ◽  
Theoretical Calculations ◽  
Vinca Alkaloid ◽  
Dielectric Constants ◽  
Vibrational Modes ◽  
Cell Surfaces ◽  
Hydrophobic Domain ◽  
Chemical Analogue

Vinblastine is belonging to vinca alkaloid family which is a chemical analogue of vincristine molecules. It has a high potential for attaching to tubulin of microtubules, therefore inhibiting the assembly of that biomolecules. Human EGFRs receptors are cell surfaces receptors proteins including three different domains which are known extracellular ligand-binding domain, trans-membranes hydrophobic domain and cytoplasmic C-terminal domain with tyrosine kinase. The Chemical & physical vibrational spectral data obtained from NMR, NBO and IR spectra based on the results of the theoretical calculations using DFT and HF methods. The fundamental vibrational modes were characterized depending on the stabilities of Herceptin in different dielectric constants. Thus, the goal of this article is to evaluate and quantify and qualify of the mechanism in various solvents.

Interaction between 2-(p-toluidino)-6-naphthalenesulfonic acid sodium salt (TNS) and β-lactoglobulin

2016 ◽  
Vol 94 (8) ◽  
pp. 680-686
Author(s):  
Huiqing Li ◽  
Jing Wei ◽  
Youming Dong ◽  
Zhiyue Yu
Keyword(s):  
Ligand Binding ◽  
Sodium Salt ◽  
Stable Complex ◽  
Sodium Dodecylbenzene Sulfonate ◽  
Ph Change ◽  
Hydrophobic Domain ◽  
Acid Sodium Salt ◽  
Wide Range ◽  
Β Lactoglobulin ◽  
Small Ligands

The major bovine milk protein β-lactoglobulin (β-LG), a member of the lipocalin superfamily, can bind a wide range of ligands and act as a transporter. In the present study, the combination of the hydrophobic molecule 2-(p-toluidino)-6-naphthalenesulfonic acid sodium salt (TNS) with β-LG was analyzed using fluorescence spectroscopy and AutoDock modeling to discern the major binding sites of the protein and to determine the capacity of other small ligands to bind with β-LG by utilizing TNS as a reference. The experimental data indicate that in a neutral pH environment, TNS is located in the hydrophobic domain of the protein, 2.5 nm away from the Trp19 residues of β-LG. The binding constant of the small molecule to β-LG is (3.30 ± 0.32) × 106 (mol L–1)−1. An interaction model between the ligand and β-LG was developed, and AutoDock modeling also demonstrates that the ligand is located in the central hydrophobic calyx of β-LG within the regions covered by the Förster radius of the Trp19–ligand pair. Although the interaction between the ligand and β-LG is affected by increasing ion strength, pH change, and heat treatment, the complex is maintained until the secondary structure of β-LG is destroyed. Additionally, the ligand binding stabilizes the folding of β-LG. The binding constants of sodium dodecyl sulfate (SDS) and sodium dodecylbenzene sulfonate (SDBS) to β-LG were obtained using competitive ligand binding measurements. With a sensitive fluorescence signal and stable complex, the ligand could be utilized as a reference to detect the binding of other small ligands to β-LG.

Analysis of Ligand Binding and Cross-Linking of Receptors in Solution and on Cell Surfaces

1991 ◽  
pp. 169-195
Author(s):  
Jon Erickson ◽  
Richard Posner ◽  
Byron Goldstein ◽  
David Holowka ◽  
Barbara Baird
Keyword(s):  
Ligand Binding ◽  
Cross Linking ◽  
Cell Surfaces

scholarly journals Influence of dielectric constants and ligand binding on thermostability of glucoamylase.

1977 ◽  
Vol 41 (10) ◽  
pp. 1985-1993 ◽  
Author(s):  
Shigeru MORIYAMA ◽  
Ryuichi MATSUNO ◽  
Tadashi KAMIKUBO
Keyword(s):  
Ligand Binding ◽  
Dielectric Constants

IR spectra of protonated benzaldehyde clusters, C7H7O+–Ln (L=Ar,N2;n≤2): Ion-ligand binding motifs of the cis and trans oxonium isomers

2010 ◽  
Vol 133 (4) ◽  
pp. 044307 ◽  
Author(s):  
Shamik Chakraborty ◽  
Alexander Patzer ◽  
Otto Dopfer
Keyword(s):  
Ligand Binding ◽  
Ir Spectra ◽  
Binding Motifs ◽  
Cis And Trans

Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity

RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43345-43352 ◽  
Author(s):  
A. G. Iriarte ◽  
W. J. Peláez ◽  
F. Fülöp ◽  
G. A. Argüello
Keyword(s):  
Ir Spectra ◽  
Vibrational Spectra ◽  
Solid Phase ◽  
Theoretical Calculations ◽  
Thermal Reactivity ◽  
Ft Ir ◽  
Cis And Trans ◽  
Ft Raman

FT-Raman and FT-IR spectra ofcisandtrans2-thioxohexahydroquinazolin-4(1H)-one are reported. Both compounds are dimers in the solid phase, withC2symmetry. This work contributes to the knowledge of data which are rather scarce for quinazolinones.

Oxazine Ring-Related Vibrational Modes of Benzoxazine Monomers Using Fully Aromatically Substituted, Deuterated, 15N Isotope Exchanged, and Oxazine-Ring-Substituted Compounds and Theoretical Calculations

2017 ◽  
Vol 121 (33) ◽  
pp. 6269-6282 ◽  
Author(s):  
Lu Han ◽  
Daniela Iguchi ◽  
Phwey Gil ◽  
Tyler R. Heyl ◽  
Victoria M. Sedwick ◽  
...  
Keyword(s):  
Theoretical Calculations ◽  
Vibrational Modes ◽  
15N Isotope ◽  
Oxazine Ring

A STUDY OF THE STRUCTURES AND VIBRATIONAL SPECTRA OF THE N2O⋯(HX)2 AND ON2⋯(HX)2 WITH X = F, Cl, Br AND CN

2013 ◽  
Vol 12 (05) ◽  
pp. 1350044 ◽  
Author(s):  
NATHÁLIA B. D. LIMA ◽  
MÁRCIA K. D. L. BELARMINO
Keyword(s):  
Nitrous Oxide ◽  
Vibrational Spectra ◽  
Theoretical Calculations ◽  
Bond Formation ◽  
Binding Energies ◽  
Vibrational Modes ◽  
Out Of Plane ◽  
Usual Behavior ◽  
Bending Modes ◽  
Stable Structures

Theoretical calculations 6-311++G(d,p) have been performed in order to obtain binding energies and molecular properties of complexes involving nitrous oxide ( N2O ) and two HX (X = F, Cl, Br and CN ) molecules. Our calculations have revealed the existence of eleven stable structures. The vibrational changes which take place in the HX acid after complexation follow the usual behavior: the HX stretching frequency is shifted downward whereas its IR intensity is much enhanced. The new vibrational modes arising upon H-bond formation, were verified, especially, those associated with the out-of-plane and in-plane HX bending modes, which are pure rotations in the HX isolated molecule.

scholarly journals Measuring Receptor–Ligand Binding Kinetics on Cell Surfaces: From Adhesion Frequency to Thermal Fluctuation Methods

2008 ◽  
Vol 1 (4) ◽  
pp. 276-288 ◽  
Author(s):  
Wei Chen ◽  
Veronika I. Zarnitsyna ◽  
Krishna K. Sarangapani ◽  
Jun Huang ◽  
Cheng Zhu
Keyword(s):  
Ligand Binding ◽  
Thermal Fluctuation ◽  
Binding Kinetics ◽  
Cell Surfaces ◽  
Receptor Ligand

scholarly journals A computational study of the molecular and crystal structure and selected physical properties of octahydridosilasequioxane, (Si 2 O 3 H 2 ) 4 . II. Vibrational analysis

2011 ◽  
Vol 468 (2139) ◽  
pp. 851-870 ◽  
Author(s):  
C. J. H. Schutte ◽  
J. A. Pretorius
Keyword(s):  
Ir Spectra ◽  
Phonon Dispersion ◽  
Computational Study ◽  
Point Group ◽  
Low Frequency ◽  
Vibrational Analysis ◽  
Unit Cell ◽  
Molecular Spectra ◽  
Vibrational Modes ◽  
Free Molecule

A computational study of octahydridosilasequioxane, Si 8 O 12 H 8 , as a free molecule and when embedded in the unit cell R -3, Z =3, showed that the point group of the free molecule is indeed O h , but that its crystal symmetry is reduced to C 3i . Since the molecular and site-group symmetries influence the vibrational structure of a molecule, a full computational vibrational analysis of the isolated molecule and when embedded in the crystal lattice, is reported here. The analysis of the free molecular spectra given here agrees with that of its experimental infra-red (IR)-spectra and allows the assignment of all the vibrational modes, while the computed phonon dispersion of the crystal confirms the assignment of the internal vibrational modes of the molecule in the crystal. The computed and experimental IR spectra as well as Raman spectra show no indication of serious vibrational intermolecular coupling owing to the presence of multiple molecules in the unit cell. This may be the result of a weak intermolecular vibrational coupling in the solid state, which may feature in the low-frequency modes.

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