scholarly journals Density Functionalized Drug-Surfactant Interaction of Aqueous SDS-Tartrazine

2018 ◽  
Vol 5 (1) ◽  
pp. 11-15 ◽  
Author(s):  
J M Mir ◽  
F A Itoo
Keyword(s):  
Population Analysis ◽  
Sodium Dodecyl ◽  
Chemical Properties ◽  
Polarizable Continuum Model ◽  
Industrial Applications ◽  
Basis Set ◽  
Potential Surfaces ◽  
Water As Solvent ◽  
Frequency Calculation ◽  
Final Optimization

Study of molecular density theory is considered nowadays as a powerful tool to speculate various physical and chemical properties of materials. Herein, we report the theoretical inference of associated changes in chemical properties of sodium dodecyl sulphate and tartrazine when allowed to go through pre- and post-micellization phenomena. Because of the involvement of the two compounds in manifold industrial applications, the study reflects some important conclusions of drug-surfactant chemistry. The computational work involves the use of Polarizable Continuum Model (PCM), water as solvent and 631g(d,p) basis set with B3LYP as functional. Each molecule was run individually first to arrive at an optimized structure followed by a final optimization of assumed network (mesh of proposed binary mixture) to visualize the changes that occur on combination. Each set of energy minimal calculation was then run for frequency calculation, electronic spectral evaluation and molecular natural population analysis. Molecular electrostatic potential surfaces were discussed in linking the appropriate hydrophobic and hydrophilic interaction.

scholarly journals Theoretical and experimental investigations into the structural, electronic, and molecular properties of 1,5-dihydropyrano[2,3-c]chromene derivatives

2019 ◽  
Vol 10 (3) ◽  
pp. 5586-5591
Keyword(s):  
Density Functional ◽  
Energy Gap ◽  
Theoretical Calculations ◽  
Chemical Properties ◽  
Theoretical Data ◽  
Aromatic Aldehydes ◽  
Polarizable Continuum Model ◽  
Basis Set ◽  
Experimental Investigations ◽  
Three Component Reaction

In this study, a simple and efficient method for the synthesis of 1,5-dihydropyrano[2,3-c]chromene derivatives is reported by three component reaction of aromatic aldehydes, malononitrile, and 3-hydroxycoumarin in the presence of piperidine as base in ethanol, under reflux conditions. Also, the experimental results involving new and already synthesized compounds are compared with the theoretical calculations. The energy, molecular electrostatic potential (MEP), HOMO–LUMO energy gap, chemical properties and NMR analyses of 1,5-dihydropyrano[2,3-c]chromene derivatives in DMSO solution were estimated using density functional theory and 6-311++G (d,p) basis set. The solvent effect was explored using the polarizable continuum model (PCM) method. Increasing polarity and having no much difference in energies show the more effects of newly synthesized compounds (R2-DHPC) towards already synthesized compounds (R4-DHPC) in human body. Also, the results display that there is a good agreement between experimental and theoretical data.

scholarly journals Physico-Chemical Properties and Quantum Chemical Calculation of 2-methoxy-4-(prop-2-en-1-yl) phenol (EUGENOL)

2021 ◽  
pp. 01-22
Author(s):  
Dr. Raksha Gupta
Keyword(s):  
Quantum Chemical ◽  
Population Analysis ◽  
Chemical Properties ◽  
Geometric Optimization ◽  
Oscillator Strengths ◽  
Basis Set ◽  
Chemical Calculation ◽  
Excitation Energies ◽  
Mulliken Population ◽  
Physico Chemical

Physico-chemical properties plays an important role in determining toxicity of a material hence were calculated using acdlab/chemsketch and the data predicted is generated using ACD/Labs Percepta Platform - PhysChem Module. Gaussian 09, RevisionA.01, software package was used for the theoretical quantum chemical calculations of 2-methoxy-4-(prop-2-en-1-yl) phenol commonly called Eugenol. DFT/B3LYP/6-311G (d, p) basis was used to perform geometric optimization and vibrational frequency determination of the molecule. The statistical thermochemical calculations of the molecule were done at DFT/B3LYP/6-311G (d, p) basis set to calculate the standard thermodynamic functions: heat capacity (CV), entropy (S) and Enthalpy (E). DFT/B3LYP/6-311G (d, p) basis set was used to calculate the various NLO properties like dipole moment (µ), mean linear polarizability (α), anisotropic polarizability (Δα), first order hyperpolarizability (β), second order hyperpolarizability (γ) in terms of x, y, z components for Eugenol (2-methoxy-4-(prop-2-en-1-yl) phenol. Same basis set was used to carry out Mulliken population analysis. UV-Visible absorption spectra, ECD spectra, electronic transitions, vertical excitation energies and oscillator strengths of Eugenol (2-methoxy-4-(prop-2-en-1-yl) phenol) were computed by Time Dependent DFT (TD-DFT) method using the same basis set. FMO analysis, Molecular electrostatic potential study was also done using the same basis set.

Isatin: A Scaffold with Innumerable Biodiversity

2020 ◽  
Vol 20 ◽  
Author(s):  
Priyobrata Nath ◽  
Agnish Mukherjee ◽  
Sougata Mukherjee ◽  
Sabyasachi Banerjee ◽  
Samarpita Das ◽  
...  
Keyword(s):  
Biological Effects ◽  
Scientific Information ◽  
Research Work ◽  
Chemical Properties ◽  
Industrial Applications ◽  
Biologically Relevant ◽  
Extensive Information ◽  
Relevant Compound ◽  
A Minor ◽  
Clinical Conditions

: Isatin is an endogenous and a significant category of fused heterocyclic component, widely been a part of several potential biologically useful synthetics. Since its discovery, tons of research work has been conducted with respect to the synthesis, chemical properties, and biological and industrial applications. It contains indole nucleus having both lactam and keto moiety which while being a part of a molecular framework exerted several biological effects, viz.; antimicrobial, antitubercular, anticonvulsant, anticancer etc. Isatin derivatives are synthetically significant substrates, which can be utilized for the synthesis of huge diversified chemical entities of which few members emerged to be a drug. The reason for this review is to provide extensive information pertaining to the chemistry and its significance in altering several pathological states of isatin and its derivatives. A Structure Activity Relationships study thus developed through a gamut of scientific information indicates the importance of mostly electron withdrawing groups, halogens, nitro, alkoxy and to a minor extent groups with positive inductive effects, such as methyl at position 1, 5, 6 and 7 of isatin in alleviating several clinical conditions. It is also observed from the survey that the presence of two oxo groups at position 2 and 3 sometimes become insignificant as fusion with a heterocycle at those position resulted in a biologically relevant compound.

scholarly journals Physicochemical characterisation of kafirins extracted from sorghum grain and dried distillers grain with solubles related to their biomaterial functionality

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Umar Shah ◽  
Deepak Dwivedi ◽  
Mark Hackett ◽  
Hani Al-Salami ◽  
Ranjeet P. Utikar ◽  
...  
Keyword(s):  
Secondary Structure ◽  
Physicochemical Properties ◽  
Polyacrylamide Gel Electrophoresis ◽  
Sodium Dodecyl ◽  
Chemical Properties ◽  
X Ray ◽  
Distillers Grain ◽  
Sorghum Grain ◽  
Dried Distillers Grain ◽  
Polypeptide Profile

AbstractKafirin, the hydrophobic prolamin storage protein in sorghum grain is enriched when the grain is used for bioethanol production to give dried distillers grain with solubles (DGGS) as a by-product. There is great interest in DDGS kafirin as a new source for biomaterials. There is however a lack of fundamental understanding of how the physicochemical properties of DDGS kafirin having been exposed to the high temperature conditions during ethanol production, compare to kafirin made directly from the grain. An understanding of these properties is required to catalyse the utilisation of DDGS kafirin for biomaterial applications. The aim of this study was to extract kafirin directly from sorghum grain and from DDGS derived from the same grain and, then perform a comparative investigation of the physicochemical properties of these kafirins in terms of: polypeptide profile by sodium-dodecyl sulphate polyacrylamide gel electrophoresis; secondary structure by Fourier transform infra-red spectroscopy and x-ray diffraction, self-assembly behaviour by small-angle x-ray scattering, surface morphology by scanning electron microscopy and surface chemical properties by energy dispersive x-ray spectroscopy. DDGS kafirin was found to have very similar polypeptide profile as grain kafirin but contained altered secondary structure with increased levels of β-sheets. The structure morphology showed surface fractals and surface elemental composition suggesting enhanced reactivity with possibility to endow interfacial wettability. These properties of DDGS kafirin may provide it with unique functionality and thus open up opportunities for it to be used as a novel food grade biomaterial.

scholarly journals Photochemistry of 1-Phenyl-4-Allyl-Tetrazol-5-One: A Theoretical Study Contribution towards Mechanism Elucidation

2021 ◽  
Vol 11 (9) ◽  
pp. 4045
Author(s):  
Amilcar Duque-Prata ◽  
Carlos Serpa ◽  
Pedro J. S. B. Caridade
Keyword(s):  
Density Functional ◽  
Reaction Pathway ◽  
Intramolecular Proton Transfer ◽  
Polarizable Continuum Model ◽  
Uv Spectra ◽  
Point Of View ◽  
Basis Set ◽  
Pathway Evolution ◽  
Photodegradation Mechanism ◽  
Energetic Point

The photodegradation mechanism of 1-phenyl-4-allyl-tetrazol-5-one has been studied using (time-dependent) density functional theory with the M06-HF, B3LYP, and PBE0 functionals and the VDZ basis set. All calculations have been carried out using the polarizable continuum model to simulate the solvent effects of methanol. The reaction pathway evolution on the triplet state has been characterised to validate a previously postulated experimental-based mechanism. The transition states and minimums have been initially located by local scanning in partial constrained optimisation, followed by a fully relaxed search procedure. The UV spectra has shown to be better described with PBE0 functional when compared with the experimental results, having the M06-HF a shift of 40 nm. From the energetic point of view, the postulated mechanism has been validated in this work showing a concerted photoextrusion of the N2 molecule. The intramolecular proton transfer occurs at a later stage of the mechanism after cyclization of the allyl group on a triplet biradical intermediate. The photoproduct observed experimentally, a pyrimidinone, has been characterised. The infrared spectroscopic reaction profile has also been proposed.

Micro-Ribbons and Micro-Wires Silica Synthesis Using Bottom-Top Technique

2020 ◽  
Vol 1008 ◽  
pp. 33-38
Author(s):  
Marwa Nabil ◽  
Hussien A. Motaweh
Keyword(s):  
Selection Process ◽  
Chemical Properties ◽  
Industrial Applications ◽  
Preparation Process ◽  
Pure Silica ◽  
One Step ◽  
Materials Used ◽  
Sonication Technique ◽  
Silica Synthesis ◽  
Physical And Chemical

Silica is one of the most important materials used in many industries. The basic factor on which the selection process depends is the structural form, which is dependent on the various physical and chemical properties. One of the common methods in preparing pure silica is that it needs more than one stage to ensure the preparation process completion. The goal of this research is studying the nucleation technique (Bottom-top) for micro-wires and micro-ribbons silica synthesis. The silica nanoand microstructures are prepared using a duality (one step); a combination of alkali chemical etching process {potassium hydroxide (3 wt %) and n-propanol (30 Vol %)} and the ultra-sonication technique. In addition, the used materials in the preparation process are environmentally friendly materials that produce no harmful residues. The powder product is characterized using XRD, FTIR, Raman spectrum and SEM for determining the shape of architectures. The most significant factor of the nucleation mechanism is the sonication time of silica powder production during the dual technique. The product stages are as follows; silica nanoparticles (21-38 nm), nanoclusters silica (46 – 67 nm), micro-wires silica (1.17 – 6.29 μm), and micro-ribbons silica (19.4 – 54.1 μm). It's allowing for use in environmental applications (multiple wastewater purification, multiple uses in air filters, as well as many industrial applications).

Synthesis, Characterization, Applications, and Toxicity of Green Synthesized Nanoparticles

2021 ◽  
Vol 22 ◽  
Author(s):  
João Marcos Pereira Galúcio ◽  
Sorrel Godinho Barbosa de Souza ◽  
Arthur Abinader Vasconcelos ◽  
Alan Kelbis Oliveira Lima ◽  
Kauê Santana da Costa ◽  
...  
Keyword(s):  
Green Synthesis ◽  
Low Cost ◽  
Chemical Properties ◽  
Analytical Techniques ◽  
Industrial Applications ◽  
Synthesis Methods ◽  
Methods Of Synthesis ◽  
Food Applications ◽  
Living Organisms ◽  
Harmful Effects

: Nanotechnology is a cutting-edge area with numerous industrial applications. Nanoparticles are structures that have dimensions ranging from 1–100 nm which exhibit significantly different mechanical, optical, electrical, and chemical properties when compared with their larger counterparts. Synthetic routes that use natural sources, such as plant extracts, honey, and microorganisms are environmentally friendly and low-cost methods that can be used to obtain nanoparticles. These methods of synthesis generate products that are more stable and less toxic than those obtained using conventional methods. Nanoparticles formed by titanium dioxide, zinc oxide, silver, gold, and copper, as well as cellulose nanocrystals are among the nanostructures obtained by green synthesis that have shown interesting applications in several technological industries. Several analytical techniques have also been used to analyze the size, morphology, hydrodynamics, diameter, and chemical functional groups involved in the stabilization of the nanoparticles as well as to quantify and evaluate their formation. Despite their pharmaceutical, biotechnological, cosmetic, and food applications, studies have detected their harmful effects on human health and the environment; and thus, caution must be taken in uses involving living organisms. The present review aims to present an overview of the applications, the structural properties, and the green synthesis methods that are used to obtain nanoparticles, and special attention is given to those obtained from metal ions. The review also presents the analytical methods used to analyze, quantify, and characterize these nanostructures.

scholarly journals In Silico Screening for Natural Ligands to Non-Structural Nsp7 Conformers of Coronaviruses

2020 ◽  
Author(s):  
Rafael Blasco ◽  
Julio Coll
Keyword(s):  
In Silico ◽  
Chemical Properties ◽  
Structural Similarity ◽  
Binding Pocket ◽  
Binding Affinities ◽  
Structural Protein ◽  
Autodock Vina ◽  
Natural Ligands ◽  
Final Optimization

<p>The non-structural protein 7 (nsp7) of Severe Acute Respiratory Syndrome (SARS) coronaviruses was selected as a new target to potentially interfere with viral replication. The nsp7s are one of the most conserved, unique and small coronavirus proteins having a critical, yet intriguing participation on the replication of the long viral RNA genome after complexing with nsp8 and nsp12. Despite the difficulties of having no previous binding pocket, two high-throughput virtual blind screening of 158240 natural compounds > 400 Da by AutoDock Vina against nsp7.1ysy identified 655 leads displaying predicted binding affinities between 10 to 1100 nM. The leads were then screened against 14 available conformations of nsp7 by both AutoDock Vina and seeSAR programs employing different binding score algorithms, to identify 20 consensus top-leads. Further <i>in silico</i> predictive analysis of physiological and toxicity ADMET criteria (chemical properties, adsorption, metabolism, toxicity) narrowed top-leads to a few drug-like ligands many of them showing steroid-like structures. A final optimization by search for structural similarity to the top drug-like ligand that were also commercially available, yielded a collection of predicted novel ligands with ~100-fold higher-affinity whose antiviral activity may be experimentally validated. Additionally, these novel nsp7-interacting ligands and/or their further optimized derivatives, may offer new tools to investigate the intriguing role of nsp7 on replication of coronaviruses.</p>

scholarly journals Synthesis and thermal properties of some phenolic resins

2019 ◽  
Vol 7 (1) ◽  
pp. 1-15
Author(s):  
Alshawi F M ◽  
Abdul Razzq K ◽  
Hanoosh W S
Keyword(s):  
Phenol Formaldehyde ◽  
Chemical Properties ◽  
Decomposition Temperature ◽  
Industrial Applications ◽  
Stability Study ◽  
Curing Temperature ◽  
Molar Ratio ◽  
Scanning Calorimetry ◽  
Phenolic Resins ◽  
Physical And Chemical

Introduction: Phenolic resins have been in use since the early twentieth century and are considered the first class of synthetic polymers to achieve commercial success, moreover phenolic resins continue to succeed and attract special interest in a large range of industrial applications such as adhesives, paints, and composites; because of their unique physical and chemical properties. Materials and Methods: Prepolymers resol resins (RR, RH, RP, and RC) were synthesized by the reaction of phenolic compounds (resorcinol, hydroquinone, phloroglucinol, and catechol) respectively, with formaldehyde at molar ratio phenol/ formaldehyde 1/1.5, using sodium hydroxide as a catalyst. These resins were characterized by FTIR. The curing reaction of these resins was evaluated using differential scanning calorimetry (DSC), while the thermal stability study was evaluated using thermogravimetric analysis (TGA). Results and Discussion:From the results showing that these prepolymers have different curing temperatures and curing energy, while the TGA study showed that the cured resins have decomposition temperature more than 300 ºC, and char residue at 650 ºC more than 60%. Conclusions: These resol resins have different gel times (8-55) min, and viscosities (435-350) mpa.s. The curing temperature of these resin obtained from DSC curves was (120, 129, 105 and 127 °C), while the thermal behavior of the cured resins obtained from TGA curves showed that these cured resin have two decomposition temperatures and the rate of decomposition in the order of RC < RR< .

Non-Linear Optical Properties and Global Reactivity Descriptors by ab initio Hartree-Fock (H.F.) Calculations of Simple Coumarins

2021 ◽  
Vol 9 (2) ◽  
pp. 7-20
Author(s):  
P. Sumalatha ◽  
◽  
N. Muralikrishna ◽  
K.V. Padmavathi ◽  
M. Subbarao ◽  
...  
Keyword(s):  
Optical Properties ◽  
Chemical Potential ◽  
Molecular Descriptors ◽  
Resistance To Change ◽  
Energy Difference ◽  
Polarizable Continuum Model ◽  
Basis Set ◽  
Optical Parameters ◽  
Reactivity Descriptors ◽  
Molecular Hyperpolarizability

In this present analysis, the measurement of optimized molecular structure and molecular hyperpolarizability (βtotal) of simple coumarin molecules were investigated using the HF method at 6-311G basis set level Gaussian09W. The measured nonlinear optical parameters (NLO); polarizability (α), the anisotropy of the polarizability (Δα), and first-order molecular hyperpolarizability (βtotal) of the studied coumarins indicate promising optical properties. The energy difference between HOMO and LUMO helped determine the molecular descriptors; global hardness (η), softness (σ) electronegativity (χ) Chemical potential (μ), and electrophilicity index (ω) in gas and different solvents. The molecular hyperpolarizability (βtotal) and descriptors that have been calculated in the solvent medium were taken into consideration through the Polarizable Continuum Model (PCM), This study shows the high static hyperpolarizability exhibited by HNR, FXT, and CNT and offers the potential the materials may have for NLO devices. The molecular descriptors, hardness, and chemical potential values are high for CNT and UCAcompared to other studied coumarins. This suggested that CNT and CA have the most significant chemical potential resistance to change the number of electrons among the other molecules.

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