Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Antimicrobial Activity, DFT Calculations, and Molecular Docking of Dialdehyde Cellulose/Graphene Oxide Film Against Covid-19.

ABSTRACT: Development of the oxidation process of cellulose has occurred to decrease the reaction time. Dialdehyd cellulose (DAC) has synthesized via periodate oxidation under microwave irradiation and Graphen oxide (GO) was synthesized by modified Hummer method. A new composite of DAC/GO has prepared from GO and DAC. The structure and morphology of DAC, GO and DAC/GO composite were evaluated via Fourier transform infrared spectroscopy, scanning electron microscopy and X-ray diffraction. Mechanical properties of DAC and DAC/GO were investigated. Additionally, the computational calculations of cellulose, DAC and GO by DFT/B3LYP/6-31G (d) basis sets were investigated. DAC/GO composite demonstrated specific antimicrobial activity against Gram-positive and Gram-negative bacteria. The molecular docking of DAC shows binding energy interaction (- 4.1, - 4.0, and - 4.0) Kcal/mol against microbial protein of Pseudomonas aeruginosa as Gram-negative bacteria PDB (2W7Q), and Staphylococcus aureus as Gram-positive bacteria PDB (1BQB) as well as Covid-19 PDB (7BZ5) respectively. DAC shows drug-like behavior when it is compared with binding energy interaction of Hydroxychloroquine against Covid-19, as a standard drug.

SUBMITTER: Dacrory S

PROVIDER: S-EPMC7811868 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Direct Reduction of Graphene Oxide/Nanofibrillated Cellulose Composite Film and its Electrical Conductivity Research.

Project description:With the rapid development of wearable and portable electronic devices, it is increasingly important to develop conductive paper-like films (CPFs) with the characteristics of light, thin and self-supporting. In this paper, nanofibrillated cellulose (NFC) was used as reinforcing phase of film-forming to combine with graphene oxide (GO). Then graphene-based CPFs were prepared by directly reducing the GO/NFC composite film without any additional adhesives, which effectively avoided the difficulties of dispersion and combination with other materials caused by direct using of high content graphene. Meanwhile, three representative reduction methods for direct reduction of GO/NFC composite films were also compared. The results show that 450 °C thermal reduction and hydroiodic acid reduction were more effective than ascorbic acid reduction. On this basis, hydroiodic acid reduction and thermal reduction were used to discuss the effect of NFC addition to the conductivity of the film. This occured when increasing the content of NFC from 10% to 50%, the electrical conductivity of the composite film by hydroiodic acid reduction decreased from 153.8 S/m to 22.2 S/m. While the conductivity of composite film increased first and then decreased after thermal reduction both at 450 °C and 550 °C. What's more, when NFC content was about 16.6% the electrical conductivity reached a high level which was 86.21 S/m and 168.9 S/m, respectively. This study provides a groundwork for the further development of graphene-based CPFs with low square resistance and high conductivity in large-scale preparation.

| S-EPMC7033249 | biostudies-literature

A Direct Silanization Protocol for Dialdehyde Cellulose.

Project description:Cellulose derivatives have many potential applications in the field of biomaterials and composites, in addition to several ways of modification leading to them. Silanization in aqueous media is one of the most promising routes to create multipurpose and organic-inorganic hybrid materials. Silanization has been widely used for cellulosic and nano-structured celluloses, but was a problem so far if to be applied to the common cellulose derivative "dialdehyde cellulose" (DAC), i.e., highly periodate-oxidized celluloses. In this work, a straightforward silanization protocol for dialdehyde cellulose is proposed, which can be readily modified with (3-aminopropyl)triethoxysilane. After thermal treatment and freeze-drying, the resulting product showed condensation and cross-linking, which was studied with infrared spectroscopy and 13C and 29Si solid-state nuclear magnetic resonance (NMR) spectroscopy. The cross-linking involves both links of the hydroxyl group of the oxidized cellulose with the silanol groups (Si-O-C) and imine-type bonds between the amino group and keto functions of the DAC (-HC=N-). The modification was achieved in aqueous medium under mild reaction conditions. Different treatments cause different levels of hydrolysis of the organosilane compound, which resulted in diverse condensed silica networks in the modified dialdehyde cellulose structure.

| S-EPMC7287999 | biostudies-literature

Label-Free SERS Analysis of Serum Using Ag NPs/Cellulose Nanocrystal/Graphene Oxide Nanocomposite Film Substrate in Screening Colon Cancer.

Project description:Label-free surface-enhanced Raman scattering (SERS) analysis shows tremendous potential for the early diagnosis and screening of colon cancer, owing to the advantage of being noninvasive and sensitive. As a clinical diagnostic tool, however, the reproducibility of analytical methods is a priority. Herein, we successfully fabricated Ag NPs/cellulose nanocrystals/graphene oxide (Ag NPs/CNC/GO) nanocomposite film as a uniform SERS active substrate for label-free SERS analysis of clinical serum. The Ag NPs/CNC/GO suspensions by self-assembling GO into CNC solution through in-situ reduction method. Furthermore, we spin-coated the prepared suspensions on the bacterial cellulose membrane (BCM) to form Ag NPs/CNC/GO nanocomposite film. The nanofilm showed excellent sensitivity (LOD = 30 nM) and uniformity (RSD = 14.2%) for Nile Blue A detection. With a proof-of-concept demonstration for the label-free analysis of serum, the nanofilm combined with the principal component analysis-linear discriminant analysis (PCA-LDA) model can be effectively employed for colon cancer screening. The results showed that our model had an overall prediction accuracy of 84.1% for colon cancer (n = 28) and the normal (n = 28), and the specificity and sensitivity were 89.3% and 71.4%, respectively. This study indicated that label-free serum SERS analysis based on Ag NPs/CNC/GO nanocomposite film combined with machine learning holds promise for the early diagnosis of colon cancer.

| S-EPMC9864651 | biostudies-literature

Quaternized cellulose and graphene oxide crosslinked polyphenylene oxide based anion exchange membrane.

Project description:Anion exchange membrane fuel cells (AEMFCs) have captivated vast interest due to non-platinum group metal catalysts and fuel flexibility. One of the major shortcomings of AEMFCs, however, is the lack of a stable and high anion conducting membrane. This study introduces a new strategy for fabrication of high conducting anion exchange membrane (AEM) using a hybrid nanocomposite of graphene oxide (GO), cellulose, and poly(phenylene oxide) (PPO), which are functionalized with 1,4-diazabicyclo[2.2.2]octane. The compositional ratio of GO/cellulose/PPO was optimized with respect to ionic conductivity, water uptake, swelling ratio, and mechanical properties. The membrane at GO/cellulose/PPO weight ratio of 1/1/100 displayed an impressive hydroxyl conductivity of ∼114 mS/cm at 25 °C and ∼215 mS/cm at 80 °C, which is considerably higher than the highest value reported. Further, the hybrid composite membranes were mechanically stable even when operating at high temperature (80 °C). The result indicates that the introduction of quaternized GO and cellulose into a polymer matrix is a promising approach for designing high performance AEMs.

| S-EPMC6606628 | biostudies-literature

Electronic Structure of NdFeCoB Oxide Magnetic Particles Studied by DFT Calculations and XPS.

Project description:Neodymium-iron-boron magnetic oxide powders synthesized by sol-gel Pechini method were studied by using X-ray photoelectron spectroscopy (XPS) and quantum chemical modeling. The powder structure was examined by using X-ray diffraction (XRD) and modeled by using density functional theory (DFT) approximation. The electronic structures of the core and valent regions were determined experimentally by using X-ray photoelectron spectroscopy and modeled by using quantum chemical methods. This study provides important insights into the electronic structure and chemical bonding of atoms of NdFeCoB oxide particles with the partial substitution of Fe by Co atoms.

| S-EPMC9921898 | biostudies-literature

Low Surface Roughness Graphene Oxide Film Reduced with Aluminum Film Deposited by Magnetron Sputtering.

Project description:Graphene film has wide applications in optoelectronic and photovoltaic devices. A novel and facile method was reported for the reduction of graphene oxide (GO) film by electron transfer and nascent hydrogen produced between aluminum (Al) film deposited by magnetron sputtering and hydrochloric acid (HCl) solution for only 5 min, significantly shorter than by other chemical reduction methods. The thickness of Al film was controlled utilizing a metal detection sensor. The effect of the thickness of Al film and the concentration of HCl solution during the reduction was explored. The optimal thickness of Al film was obtained by UV-Vis spectroscopy and electrical conductivity measurement of reduced GO film. Atomic force microscope images could show the continuous film clearly, which resulted from the overlap of GO flakes, the film had a relatively flat surface morphology, and the surface roughness reduced from 7.68 to 3.13 nm after the Al reduction. The film sheet resistance can be obviously reduced, and it reached 9.38 kΩ/sq with a high transmittance of 80% (at 550 nm). The mechanism of the GO film reduction by electron transfer and nascent hydrogen during the procedure was also proposed and analyzed.

| S-EPMC8227777 | biostudies-literature

Chemisorption of Hydroxide on 2D Materials from DFT Calculations: Graphene versus Hexagonal Boron Nitride.

Project description:Recent nanofluidic experiments revealed strongly different surface charge measurements for boron-nitride (BN) and graphitic nanotubes when in contact with saline and alkaline water (Nature 2013, 494, 455-458; Phys. Rev. Lett. 2016, 116, 154501). These observations contrast with the similar reactivity of a graphene layer and its BN counterpart, using density functional theory (DFT) framework, for intact and dissociative adsorption of gaseous water molecules. Here we investigate, by DFT in implicit water, single and multiple adsorption of anionic hydroxide on single layers. A differential adsorption strength is found in vacuum for the first ionic adsorption on the two materials-chemisorbed on BN while physisorbed on graphene. The effect of implicit solvation reduces all adsorption values, resulting in a favorable (nonfavorable) adsorption on BN (graphene). We also calculate a pKa ≃ 6 for BN in water, in good agreement with experiments. Comparatively, the unfavorable results for graphene in water echo the weaker surface charge measurements but point to an alternative scenario.

| S-EPMC5360233 | biostudies-literature

Reductive Amination of Dialdehyde Cellulose: Access to Renewable Thermoplastics.

Project description:The reductive amination of dialdehyde cellulose (DAC) with 2-picoline borane was investigated for its applicability in the generation of bioderived thermoplastics. Five primary amines, both aliphatic and aromatic, were introduced to the cellulose backbone. The influences of the side chains on the course of the reaction were examined by various analytical techniques with microcrystalline cellulose as a model compound. The obtained insights were transferred to a 39%-oxidized softwood kraft pulp to study the thermal properties of thereby generated high-molecular-weight thermoplastics. The number-average molecular weights (Mn) of the diamine celluloses, ranging from 60 to 82 kD, were investigated by gel permeation chromatography. The diamine celluloses exhibited glass transition temperatures (Tg) from 71 to 112 °C and were stable at high temperatures. Diamine cellulose generated from aniline and DAC showed the highest conversion, the highest Tg (112 °C), and a narrow molecular weight distribution (D̵ of 1.30).

| S-EPMC9832504 | biostudies-literature

Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations.

Project description:The novel coronavirus, COVID-19, caused by SARS-CoV-2, is a global health pandemic that started in December 2019. The effective drug target among coronaviruses is the main protease Mpro, because of its essential role in processing the polyproteins that are translated from the viral RNA. In this study, the bioactivity of some selected heterocyclic drugs named Favipiravir (1), Amodiaquine (2), 2'-Fluoro-2'-deoxycytidine (3), and Ribavirin (4) was evaluated as inhibitors and nucleotide analogues for COVID-19 using computational modeling strategies. The density functional theory (DFT) calculations were performed to estimate the thermal parameters, dipole moment, polarizability, and molecular electrostatic potential of the present drugs; additionally, Mulliken atomic charges of the drugs as well as the chemical reactivity descriptors were investigated. The nominated drugs were docked on SARS-CoV-2 main protease (PDB: 6LU7) to evaluate the binding affinity of these drugs. Besides, the computations data of DFT the docking simulation studies was predicted that the Amodiaquine (2) has the least binding energy (-7.77 Kcal/mol) and might serve as a good inhibitor to SARS-CoV-2 comparable with the approved medicines, hydroxychloroquine, and remdesivir which have binding affinity -6.06 and -4.96 Kcal/mol, respectively. The high binding affinity of 2 was attributed to the presence of three hydrogen bonds along with different hydrophobic interactions between the drug and the critical amino acids residues of the receptor. Finally, the estimated molecular electrostatic potential results by DFT were used to illustrate the molecular docking findings. The DFT calculations showed that drug 2 has the highest of lying HOMO, electrophilicity index, basicity, and dipole moment. All these parameters could share with different extent to significantly affect the binding affinity of these drugs with the active protein sites.

| S-EPMC7312990 | biostudies-literature

Biomimetic antimicrobial cloak by graphene-oxide agar hydrogel.

Project description:Antibacterial surfaces have an enormous economic and social impact on the worldwide technological fight against diseases. However, bacteria develop resistance and coatings are often not uniform and not stable in time. The challenge is finding an antibacterial coating that is biocompatible, cost-effective, not toxic, and spreadable over large and irregular surfaces. Here we demonstrate an antibacterial cloak by laser printing of graphene oxide hydrogels mimicking the Cancer Pagurus carapace. We observe up to 90% reduction of bacteria cells. This cloak exploits natural surface patterns evolved to resist to microorganisms infection, and the antimicrobial efficacy of graphene oxide. Cell integrity analysis by scanning electron microscopy and nucleic acids release show bacteriostatic and bactericidal effect. Nucleic acids release demonstrates microorganism cutting, and microscopy reveals cells wrapped by the laser treated gel. A theoretical active matter model confirms our findings. The employment of biomimetic graphene oxide gels opens unique possibilities to decrease infections in biomedical applications and chirurgical equipment; our antibiotic-free approach, based on the geometric reduction of microbial adhesion and the mechanical action of Graphene Oxide sheets, is potentially not affected by bacterial resistance.

| S-EPMC5431354 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data