scholarly journals Investigation of different SWCNTs interaction with dopamine and serotonin anticancers: a theoretical study

2021 ◽  
Vol 34 (02) ◽  
pp. 776-789
Author(s):  
Nastaran Saghayimarouf ◽  
Majid Monajjemi ◽  
Karim Zare ◽  
Ali Shamel
Keyword(s):  
Chemical Shift ◽  
Chemical Shift Anisotropy ◽  
Chemical Properties ◽  
Basic Structure ◽  
Specific Rotation ◽  
Basis Set ◽  
Magnetic Shielding ◽  
Shielding Tensor ◽  
Different Diameters ◽  
Physical And Chemical

Carbon nano tubes (CNTS) have two basic structure as single-walled and multi-walled based on hexagonal plexus of carbon atoms. CNTs can serve as platforms to conjugate other compounds specially in medications purposes by immobilization of biomolecules at their surface. Dopamine and serotonin are two biological molecules which have bifunctional activities as hormone and neurotransmitter. These two molecules have important roles as neurotransmitters in the central and peripheral nervous systems but serotonin functions as a mood regulator, while dopamine is connected to the “pleasure center”. In this article we optimized molecular and structural properties of connected dopamine and serotonin with SWNTS with four different diameters (7.0,7.5,7.7 and 10.0 nm) by using molecular quantum methods such as NMR shielding tensor data by B3LYP level of theory with 6-31 G(d) as a basis set, mk and frequency methods. Theoretical computations were performed to study NMR chemical shift data including magnetic shielding tensor (σ, ppm), shielding asymmetry (η), magnetic shielding anisotropy (σaniso), magnetic shielding isotropy (σiso) , skew of a tensor (Κ) and chemical shift anisotropy (Δσ) and span (Ω) at various rotation angles around a specific rotation  , physical and chemical properties of atomic nuclei , frequency data  by B3LYP/6-31g level of theory and POP method using gaussian 09 program.

scholarly journals SWCNTs Interaction with Dopamine and Serotonin Anticancer Through QM/MM Methods: A Drug Delivery Approaches

2021 ◽  
Vol 14 (2) ◽  
pp. 173-179
Author(s):  
Nastaran Saghayi Marouf ◽  
Majid Monajjemi ◽  
Karim Zare ◽  
Ali Shamel
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Chemical Shift ◽  
Total Energy ◽  
Molecular Mechanic ◽  
Small Diameter ◽  
Basis Set ◽  
Magnetic Shielding ◽  
Shielding Tensor ◽  
Semi Empirical

Objetive: Dopamine and Serotonin are the two important biological transmitters that have hormonal activities and responsible for happiness and felling well. The aim of this article was to study theoretically the structure features of Dopamine and Serotonin in the complex of single-walled carbon nanotube as a neurotransmitter. Material and Methods: The structure of Dopamine and Serotonin binding with SWCNT with four different diameters (7.0,7.5,7.7,10.0 nm) was studied by using molecular mechanic (MM) and quantum mechanic (QM). The remarkable energies including potential energy, total energy and kinetic energy in time of simulation 10 ns steps in two temperatures (298, 310 kelvin degree) were investigated by Monte Carlo method with opls force filed. NMR shielding tensor data by B3LYP level of theory with 6-31 G(d) as a basis set and semi empirical method have been also fulfilled. Results: Theoretical computations were performed to study NMR chemical shift data including magnetic shielding tensor (σ, ppm), shielding asymmetry (η), magnetic shielding anisotropy (σaniso), magnetic shielding isotropy (σiso) , skew of a tensor (Κ) and chemical shift anisotropy (Δσ) and span (Ω) at various rotation angles around a specific rotation, physical and chemical properties of atomic nuclei. Semi empirical calculations such as total energy, binding energy, isolated atomic energy, electronic energy, core–core interaction and heat of formation in AM1 were revealed. Conclusion: It is figured out in Monte Carlo method our two specific drug and its nanotube with small diameter are the most stable one than the others. The larger diameter leads the combination stability into lower value.

Probing solid iminobis(diorganophosphine chalcogenide) systems with multinuclear magnetic resonance

2009 ◽  
Vol 87 (1) ◽  
pp. 348-360 ◽  
Author(s):  
Bryan A Demko ◽  
Roderick E Wasylishen
Keyword(s):  
Solid State ◽  
Chemical Shift ◽  
Solid State Nmr ◽  
Magnetic Shielding ◽  
Chemical Shift Tensors ◽  
X Ray ◽  
X Ray Crystallography ◽  
Shielding Tensor ◽  
Nuclear Magnetic Shielding Tensors ◽  
Nuclear Magnetic

A 31P and 77Se solid-state NMR investigation of the iminobis(diorganophosphine chalcogenide) HN(R2PE)2 (R = Ph,iPr; E = O, S, Se) systems is presented. The NMR results are discussed in terms of the known HN(R2PE)2 structures available from X-ray crystallography. The phosphorus chemical shift tensors are found to be sensitive to the nature of the alkyl and chalcogen substituents. The nature of the R group also influences the selenium chemical shift tensors of HN(R2PSe)2 (R = Ph, iPr), which are shown to be sensitive to hydrogen bonding in the dimer structure of HN(Ph2PSe)2 and to the presence of disorder in the case of HN(iPr2PSe)2. Scalar relativistic ZORA DFT nuclear magnetic shielding tensor calculations were performed yielding the orientations of the corresponding chemical shift tensors. A theoretical investigation into the effect of the E-P···P-E “torsion” angle on the phosphorus and selenium chemical shift tensors of a truncated HN(Me2PSe)2 system indicates that the electronic effect of the alkyl group on the respective nuclear magnetic shielding tensors are more important than the steric effect of the E-P···P-E torsion angle.Key words: iminobis(diorganophosphine chalcogenide), solid-state NMR, 31P NMR, 77Se NMR, ZORA DFT.

The Effect of Microwave on the Physical and Chemical Properties of Cassava Starch

2011 ◽  
Vol 396-398 ◽  
pp. 2083-2087 ◽  
Author(s):  
Ping Lan ◽  
Dong Xue Li ◽  
A Ming Chen ◽  
Li Hong Lan ◽  
Tao Xie ◽  
...  
Keyword(s):  
Infrared Spectrum ◽  
Renewable Resources ◽  
Chemical Properties ◽  
Basic Structure ◽  
Cassava Starch ◽  
Physical And Chemical Properties ◽  
Natural Polymers ◽  
Microwave Action ◽  
Physical And Chemical ◽  
And Chemical Properties

Starch is a kind of natural polymers and belongs to the renewable resources. Starch grain in the interior has crystallization area and non-crystalline area where the chemical reactions occur. In this paper, the effect of microwave cassava starch on the physical and chemical properties and characterizated by infrared spectrum and scan electrical microscope (SEM) was investigated. The transparency increase, the viscosity reduce and the anti-sedimentation enhanced after microwave action on tapioca starch. The result of infrared spectrum and scan electrical microscope shows that the original basic structure of cassava starch by microwave has not been damaged but the crystalline structure has been destroyed, which results in the reducing of the crystallinity of starch, the increasing of the contact area of particles and reaction reagents and the improving of the reaction activities .

scholarly journals Therapeutic Potential of Hydrazones as Anti-Inflammatory Agents

2014 ◽  
Vol 2014 ◽  
pp. 1-11 ◽  
Author(s):  
Anu Kajal ◽  
Suman Bala ◽  
Neha Sharma ◽  
Sunil Kamboj ◽  
Vipin Saini
Keyword(s):  
Therapeutic Potential ◽  
Biological Activities ◽  
Chemical Properties ◽  
Basic Structure ◽  
Active Centers ◽  
Carbon And Nitrogen ◽  
Wide Range ◽  
Anti Inflammatory ◽  
Physical And Chemical ◽  
Anti Hiv

Hydrazones are a special class of organic compounds in the Schiff base family. Hydrazones constitute a versatile compound of organic class having basic structure (R1R2C=NNR3R4). The active centers of hydrazone, that is, carbon and nitrogen, are mainly responsible for the physical and chemical properties of the hydrazones and, due to the reactivity toward electrophiles and nucleophiles, hydrazones are used for the synthesis of organic compound such as heterocyclic compounds with a variety of biological activities. Hydrazones and their derivatives are known to exhibit a wide range of interesting biological activities like antioxidant, anti-inflammatory, anticonvulsant, analgesic, antimicrobial, anticancer, antiprotozoal, antioxidant, antiparasitic, antiplatelet, cardioprotective, anthelmintic, antidiabetic, antitubercular, trypanocidal, anti-HIV, and so forth. The present review summarizes the efficiency of hydrazones as potent anti-inflammatory agents.

ANALYTICAL TREATMENT OF NUCLEAR MAGNETIC SHIELDING TENSOR INTEGRALS OVER EXPONENTIAL-TYPE FUNCTIONS

2008 ◽  
Vol 07 (06) ◽  
pp. 1215-1225 ◽  
Author(s):  
LILIAN BERLU ◽  
HASSAN SAFOUHI
Keyword(s):  
Second Order ◽  
Basis Set ◽  
Magnetic Shielding ◽  
Analytical Treatment ◽  
Transform Method ◽  
Analytic Expressions ◽  
Molecular Integrals ◽  
Shielding Tensor ◽  
The Fourier Transform ◽  
Nuclear Magnetic

The present work concerns the analytical and numerical development of three-center molecular integrals over Slater-type functions (STFs) and B functions of the second order involving [Formula: see text] in the operator. These integrals appear in the analytic expression of the nuclear magnetic shielding tensor. The basis set of STFs is used to represent atomic orbitals. These STFs are expressed in terms of B functions, which are better suited to apply the Fourier transform method thoroughly developed by Steinborn group. Analytic expressions are obtained for the integrals of the second order involved in nuclear magnetic resonance shielding tensor over B functions. These expressions turned out to be similar to those obtained for the usual molecular multi-center integrals. Consequently, the numerical evaluation of the integrals under consideration will benefit from the work previously done on the molecular multi-center integrals.

scholarly journals Sifat Mekanika Kayu Tumeh (Combretocarpus rotundatus Dans) pada Arah Radial

2020 ◽  
Vol 7 (2) ◽  
pp. 163-170
Author(s):  
Wahyu Supriyati ◽  
Alpian Alpian
Keyword(s):  
Building Materials ◽  
Chemical Properties ◽  
Comprehensive Understanding ◽  
Central Kalimantan ◽  
Randomized Design ◽  
Completely Randomized Design ◽  
Different Diameters ◽  
Physical And Chemical ◽  
And Chemical Properties

Communities in Kalimantan areas need wood for building materials. They use Tumeh wood (Combretocarpus rotundatus Dans) because of its found abundantly in forest area in Central Kalimantan. Tumeh is a kind of pioneer. Wood parts affect the quality of wood. The purpose of this study was to study the effect of the radial position on the mechanical properties of wood tumeh. The properties of the wood analyzed is hardness, Modukus of Rupture (MOR) and Mdukus of Elasticity (MOE) (British Standard No.373,1957). Data analysis using Completely Randomized Design (CRD. The results show that the location in the radial direction has no significant effect on hardness, MOR and MOE values.The highest value of hardness and MOR was near the bark and then decreased in the middle and near the heart, respectively. Meanwhile, the highest MOE value is near the heart, then decreases in the middle and near the bark, respectively This research can be continued on the physical and chemical properties of the wood for a more comprehensive understanding. Research in different directions and at different diameters can also be carried out as a comparison.

scholarly journals Energy and Reactivity Profile and Proton Affinity Analysis of Rimegepant with Special Reference to its Potential Activity against SARS-Cov-2 Virus Proteins using Molecular Dynamics

2021 ◽  
Author(s):  
T Pooventhiran ◽  
Ephraim Felix Marondedze ◽  
Penny Poomani Govender ◽  
Utsab Bhattacharyya ◽  
D Jagadeeswara Rao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrophobic Interactions ◽  
Chemical Properties ◽  
Basis Set ◽  
Basis Sets ◽  
Implicit Solvent ◽  
B3lyp Functional ◽  
Potential Activity ◽  
Dynamics Simulations ◽  
Physical And Chemical

Abstract Rimegepant is a new medicine developed for the management of chronic headache due to migraine. This manuscript is an attempt to study the various structural, physical and chemical properties of the molecules. The molecule was optimised using B3LYP functional with 6-311G+(2d,p) basis set. Excited state properties of the compound were studied using CAM-B3LYP functional with same basis sets using IEFPCM model in methanol for the implicit solvent atmosphere. The various electronic descriptors helped to identify the reactivity behaviour and stability. The compound is found to possess good nonlinear optical properties in gas phase. The various intramolecular electronic delocalisations and non-covalent interactions were analysed and explained. As the compound contain several heterocyclic nitrogen atoms, they have potential proton abstraction features, which was analysed energetically. The most important result from this study is from the molecular docking analysis which indicates that rimegepant binds irreversibly with three established SARS-CoV-2 proteins with ID 6LU7, 6M03 and 6W63 with docking scores − 9.2988, -8.3629 and − 9.5421 kcal/mol respectively. Further assessment of docked complexes with molecular dynamics simulations revealed that hydrophobic interactions, water bridges and π – π interactions play a signification role in stabilising the ligand within the binding region of respective proteins. MMGBSA free energies further demonstrated that rimegepant is more stable when complexed with 6LU7 among the selected PDB models. As the pharmacology and pharmacokinetics of this molecule are already established, rimegepant can be considered as an ideal candidate with potential for use in the treatment of COVID patients after clinical studies.

Notizen:13C-NMR Chemical Shift Anisotropy of Acetylene

1972 ◽  
Vol 27 (10) ◽  
pp. 1536-1537 ◽  
Author(s):  
Gerhard Englert
Keyword(s):  
Liquid Crystal ◽  
Chemical Shift ◽  
Nematic Liquid Crystal ◽  
13C Nmr ◽  
Chemical Shift Anisotropy ◽  
Isotropic Phase ◽  
Nmr Spectrum ◽  
Chemical Shift Difference ◽  
Shielding Tensor ◽  
C Nmr

Abstract The 13C-NMR spectrum at 22.63 MHz and the PMR spectrum at 90 MHz of 13C enriched acetylene oriented in a nematic liquid crystal were measured by the pulsed Fourier technique and analysed. From the chemical shift difference between the nematic and the isotropic phase the anisotropy of the 13C shielding tensor of acetylene Δσ=+253 + 17 ppm was calculated.

Quantitative Analysis of the Content of Substituent Group in Difunctional Polysiloxane

2011 ◽  
Vol 399-401 ◽  
pp. 2231-2235
Author(s):  
Chun Qi Sheng ◽  
Zhi Rong Qu ◽  
Jian Xiong Jiang ◽  
Guo Qiao Lai
Keyword(s):  
Quantitative Analysis ◽  
Chemical Properties ◽  
Basic Structure ◽  
Physical And Chemical Properties ◽  
Group Effect ◽  
Percentage Content ◽  
Substituent Group ◽  
Physical And Chemical ◽  
And Chemical Properties ◽  
Universal Application

In the present work, a new method for the analysis of the substituent group content in silicones by automatic elemental analyzer has been developed. Because of the number of substituent group effect on the physical and chemical properties about polysiloxane very much, its analysis by traditional techniques is tedious and costly. The novelty of this study relies on the fast and universal application of the automatic elemental analyzer to the quantitative analysis of the substituent groups. With this purpose, analysis of the quality percentage content of C and H in four different kinds of difunctional polysiloxane in automatic elemental analyzer, then compute the formula weight of a basic structure unit to deduce the content of the substituent group. The result was validated by 1H NMR.

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