https://www.tandfonline.com/doi/pdf/10.1080/16583655.2018.1473946

Size and shape effects on the band gap of semiconductor compound nanomaterials

Tauc-plot scale and extrapolation effect on bandgap estimation from UV–vis–NIR data – A case study of β-Ga2O3

The objective of the present work is the introduction of a quick and simple literature survey about the green bio-synthesized of copper nanoparticles. The survey revealed that the eco-friendly preparation methods using different plant species, properties and potential applications as alternative promising for silver and gold nanoparticles. The review enumerates the classification of nanomaterials in general, green biosynthesis of nanoparticles using plant extracts and its advantages over using bacteria and fungi. The manuscript gives more details about the specific properties for copper nanoparticles as optical properties of copper nanoparticles especially surface plasmon resonance in the visible range, photoluminescence, and bandgap energy. The current review spotlights and focuses on antimicrobial and anticancer activities for copper nanoparticles against several and various types of gram-negative, gram-positive bacteria, fungi, and human cell cancers. Moreover, a new promising activity as adsorptive efficiency of copper nanoparticles for wastewater treatment was revealed.

/pdf/biogenic-copper-nanoparticles-and-their-applications-a-874gyvrvt2.pdf

Biogenic copper nanoparticles and their applications: A review

This review analyzes thermal and electrically conductive properties of composites and how they can be influenced by the addition of special nanoparticles. Composite functional characteristics-such as thermal and electrical conductivity, phase changes, dimensional stability, magnetization, and modulus increase-are tuned by selecting suitable nanoparticle filler material. The conductivity of composites can be related to the formation of conductive pathways as nanofiller materials form connections in the bulk of a composite matrix. With increasing use of nanomaterial containing composites and relatively little understanding of the toxicological effects thereof, adequate disposal and recyclability have become an increasing environmental concern.

Influence of Nanoparticles on Thermal and Electrical Conductivity of Composites

Green synthesis of Fe-ZnO nanoparticles with improved sunlight photocatalytic performance for polyethylene film deterioration and bacterial inactivation

Unavailability of treatment for the SARS-CoV-2 virus has raised concern among the population worldwide. This has led to many attempts to find alternative options to prevent the infection of the disease, including focusing on vaccines and drugs. The use of natural products and herbal extracts can be a better option in beating the virus and boosting up immunity. In the present paper, we have done a systematic in silico study of papain-like protease of COVID-19 virus with the chemical constituents of herbal plant Piper Longum. Screening of the pharmacokinetic properties is done with thirty-two phytoconstituents of Piper Longum which help us in selecting the most active components of the plant. After selection molecular docking is performed with Aristololactam (C17H11NO4), Fargesin (C21H22O6), l-asarinin (C20H18O6), Lignans Machilin F (C20H22O5), Piperundecalidine (C23H29NO3), and Pluviatilol (C20H20O6). Molecular dynamic (MD) is also performed with the inhibitor-receptor complex which suggest significant inhibition and a stable complex of I-Asarinin with PLpro. Docking scores and simulation results suggest that I-Asarinin can act as a potential drug like candidate against COVID-19.

In Silico Investigation of Phytoconstituents of Medicinal Herb ' Piper Longum ' Against SARS-CoV-2 by Molecular Docking and Molecular Dynamics Analysis.

The unavailability of a proper drug against SARS-CoV-2 infections and the emergence of various variants created a global crisis. In the present work, we have studied the antiviral behavior of feverfew plant in treating COVID-19. We have reported a systematic in silico study with the antiviral effects of various phytoconstituents Borneol (C10H18O), Camphene (C10H16), Camphor (C10H16O), Alpha-thujene (C10H16), Eugenol (C10H14O), Carvacrol (C10H14O) and Parthenolide (C15H20O3) of feverfew on the viral protein of SARS-CoV-2. Parthenolide shows the best binding affinity with both main protease (Mpro) and papain-like protease (PLpro). The molecular electrostatic potential and Mulliken atomic charges of the Parthenolide molecule shows the high chemical reactivity of the molecule. The docking of Parthenolide with PLpro give score of -8.0 kcal/mol that validates the good binding of Parthenolide molecule with PLpro. This complex was further considered for molecular dynamics simulations. The binding energy of the complex seems to range in between -3.85 to -11.07 kcal/mol that is high enough to validate the stability of the complex. Free energy decomposition analysis have been also performed to understand the contribution of residues that reside into the binding site. Good binding affinity and reactivity response suggested that Parthenolide can be used as a promising drug against the COVID-19.The online version contains supplementary material available at 10.1007/s11696-022-02067-6. 

/pdf/modelling-the-dft-structural-and-reactivity-study-of-3bec3v09.pdf

Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations

Kamal Devlal

Papers

Size and shape effects on the band gap of semiconductor compound nanomaterials

In Silico Investigation of Phytoconstituents of Medicinal Herb ' Piper Longum ' Against SARS-CoV-2 by Molecular Docking and Molecular Dynamics Analysis.

Modelling the DFT structural and reactivity study of feverfew and evaluation of its potential antiviral activity against COVID-19 using molecular docking and MD simulations

Grain-size effects on the thermal conductivity of nanosolids

Quantum Mechanical Study of Three Aromatic Bioactive Fatty Alcohol Compounds with Nonlinear Optical and Potential Light Harvesting Properties