In Silico Analysis of Curcumin's Targeted Cancer Therapy: Folate Receptor Pathways and Molecular Interaction Insights.

This study explores the therapeutic potential of curcumin (CUR) in cancer therapy, specifically examining its targeted transport through folate receptors and its interaction with certain proteins in breast cancer cell lines. We employed molecular docking technique to assess the binding affinities of CUR with proteins 1H1Q, 1UOM, 4JDD, 5U2D and MCF10A normal breast epithelial cell line protein 5UGB. Out of these, the CUR-1H1Q complex exhibited the greatest binding affinity.

Spectral Investigation of Enhanced Orange Emission in Eu Activated LaPO Nanophosphors Through Codoping With Na and Bi Ions.

Lanthanum phosphate is a well-known potential host for rare earth activators for phosphor-converted white LED application. Na and Bi codoped Eu activated LaPO nanophosphor is successfully synthesized using citrate-based hydrothermal method at ambient condition and confirmed by XRD, EDS and XPS analysis. The excitation spectra of the sample exhibit sharp f-f characteristics peak of Eu at 393 nm that is found to be the most dominant.

Synthesis and characterization of novel uranyl clusters supported by bis(pyrazolyl) methane ligands: biomimetic catalytic oxidation, BSA protein interaction and cytotoxicity studies.

Two novel uranyl complexes were synthesized using bis-pyrazolyl methane ligands. The complexes were characterized by several spectroscopic techniques, including UV-Vis, IR, NMR, mass spectrometry, fluorescence, electrochemical, and thermogravimetric analysis. The solid-state structure of the complex C1 was determined with the help of single-crystal X-ray diffraction studies.

Assessing the Noncovalent Interaction of Deucravacitinib and Ethanol with Special Reference to an Independent Gradient Model Based on Hirshfeld Partition.

The current study begins by optimizing the deucravacitinib molecule in the gas phase at the ωB97XD/cc-pVDZ level of theory using density functional theory and proceeds to study its intramolecular interactions. Further, a molecule of EtOH was introduced at different locations on the deucravacitinib molecule, and the noncovalent interactions arising from them were also investigated using several computational tools. In this way, eight deucravacitinib-EtOH systems () were identified and their electronic environment was studied after evaluating their binding energy.

Mapping the Interaction Landscape of Adenosine and Minoxidil Sulfate Using an Independent Gradient Model Based on Hirshfeld Partition and Interaction Region Indicator.

Using theoretical techniques, the interactions between adenosine (AD) and minoxidil sulfate (MS) were studied using the DFT/M06-2X/aug-cc-pVDZ level of theory. The formation of the complex was thermodynamically favorable, so we carried out further studies. Frontier molecular orbital analysis shows that the HOMO-LUMO- gap is high (6.

Assessing the catalytic potential of novel halogen substituted carbene NHC (F, Cl, Br, I) catalysts in [3 + 2] cycloaddition reactions: A computational investigation.

This study investigated the catalytic behavior of NHC-X ligands (X = F, Cl, Br, I) in cycloaddition reactions, focusing on both mononuclear and binuclear pathways. Using NCI (noncovalent interaction), RDG (reduced density gradient), ELF (electron localization function), and LOL (localized orbital locus) computational analyses, the electronic interactions and stability of the ligands were examined. The results showed that NHC-Cl exhibited the least steric hindrance and strongest transition state stabilization, making it the most efficient catalyst.

Computational studies on a selection of phosphite esters as antioxidants for polymeric materials.

Context: Phosphite esters, a class of organo-phosphorus compounds, are widely used as non-discolouring antioxidants in many polymeric products. Apart from normal radical scavenging, they prevent the splitting of hydroperoxides (ROOH), one of the initial products of autoxidation, from forming extremely reactive free radicals such as alkoxy (RO.) and hydroxy (.

Disposable paper electrodes for detection of changes in dopamine concentrations in rat brain homogenates.

Dopamine, the main catecholamine neurotransmitter plays an important role in renal, cardiovascular, central nervous systems, and pathophysiological processes. The abnormal dopamine levels can result in neurological disorders such as Parkinson's, Alzheimer's, schizophrenia, acute anxiety, neuroblastoma and also contribute to cognitive dysfunctions. Given the widespread importance of dopamine concentration levels, it is imperative to develop sensors that are able to monitor dopamine.

A critical review of soil algae as a crucial soil biological component of high ecological and economic significance.

Aero-terrestrial algae are ecologically and economically valuable bioresources contributing to carbon sequestration, sustenance of soil health, and fertility. Compared to aquatic algae, the literature on subaerial algae is minimal, including studies of distinctive habitats such as forest soils, agricultural fields, deserts, polar regions, specific subaerial zones, artificial structures, and tropical soils. The primary goal here was to identify the gaps and scope of research on such algae.

Corrosion inhibition of mild steel in 1 M HCl using water soluble chitosan derivative of vanillin.

The water-soluble chitosan derivative (WSCD) was made by mixing chitosan with sodium hydroxide, treating the mixture with chloroacetic acid, and then forming a Schiff base with vanillin in an acidic medium. In this study, we examined the corrosion-inhibiting ability of a WSCD on mild steel surfaces in acidic environments. Weight loss, EIS, PDP, LPS, and OCP measurements were used to study the corrosion resistance on mild steel surfaces in 1 M HCl solutions with known concentrations of WSCD.

Evidences of noncovalent interactions between indole and dichloromethane under different solvent conditions.

Context: Theoretical investigation of indole (IND) and its binary combination with dichloromethane (DC) in various solvents were computed to track the impact of molecular interactions on spectral characteristics. When transitioning from plain drug to complexes, different modes of IND display a substantial shift in peak location. The 3561.

Study of Non-Covalent Interactions Present in the Tapinarof-Ethanol System with Special Emphasis on Hydrogen-Bonding Interactions.

In this study, the effect of non-covalent interaction in the tapinarof-EtOH systems is evaluated, particularly the hydrogen-bonding interaction using density functional theory in a gas phase. From the optimization results and the binding energy calculated thereafter, it is concluded that interaction in the employed system occurs between the O-H groups on tapinarof and the oxygen atom of EtOH molecules existing in the vicinity of the O-H group. These interactions were concluded to be those of the weak hydrogen bonds by carrying out the reduced gradient approach and QTAIM analysis, which are basically electron-density-based topological analyses.

On the coordination chemistry of a bacterial siderophore cepabactin from a theoretical perspective.

Iron is one of the essential metals required by almost all living organisms. However, nature has certain constraints in distributing this element among tissues. Since polymeric oxide-bridged Fe (III) is the prominent source of Fe (III) ions, the insolubility of Fe (III) ions in aqueous systems reduces the direct uptake by cells.

Synthesis and Biological Evaluation of Octahydroquinazolinones as Phospholipase A2, and Protease Inhibitors: Experimental and Theoretical Exploration.

Phospholipase A2 (PLA2) promotes inflammation via lipid mediators and releases arachidonic acid (AA), and these enzymes have been found to be elevated in a variety of diseases, including rheumatoid arthritis, sepsis, and atherosclerosis. The mobilization of AA by PLA2 and subsequent synthesis of prostaglandins are regarded as critical events in inflammation. Inflammatory processes may be treated with drugs that inhibit PLA2, thereby blocking the COX and LOX pathways in the AA cascade.

Recent Advances in Polymer Nanocomposites for Electromagnetic Interference Shielding: A Review.

The mushrooming utilization of electronic devices in the current era produces electromagnetic interference (EMI) capable of disabling commercial and military electronic appliances on a level like never before. Due to this, the development of advanced materials for effectively shielding electromagnetic radiation has now become a pressing priority for the scientific world. This paper reviews the current research status of polymer nanocomposite-based EMI shielding materials, with a special focus on those with hybrid fillers and MXenes.

Adsorption of a thione derivative on carbon, AlN, and BN nanotubes: a detailed DFT and MD investigation.

The performance of nanotubes (NT) of carbon (CC), aluminium-nitrogen (AlN), and boron-nitrogen (BN) as a sensor and nanocarrier for mercaptopurine (MCP) was investigated by means of a theoretical approach. The calculated negative values of adsorption energy showed the interaction and adsorption of MCP. Highest-occupied molecular orbital (HOMO) and lowest-unoccupied molecular orbital (LUMO) distributions were only found on the NT counter portion of the drug-nanotube not on MCP for AlN-NT and BN-NT while HOMO is over MCP and LUMO is over NT for CC-NT.

Theoretical studies on the coordination chemistry of phytosiderophores with special reference to Fe-nicotianamine complexes in graminaceous plants.

Nicotianamine (NA) is one of the metal-chelating molecules found in higher plants in abundance. Synthesized by the enzyme nicotianamine synthase, NA has a major role in the transport of iron in plant tissues. This research paper deals with the coordination chemistry of the possible complexes of NA, [Fe (NA)], and [Fe (NA)] in detail, from a theoretical standpoint.

Synthesis and investigation of anti-COVID19 ability of ferrocene Schiff base derivatives by quantum chemical and molecular docking.

The recent outbreak of coronavirus disease (COVID-19) has rampaged the world with more than 236 million confirmed cases and over 4.8 million deaths across the world reported by the world health organization (WHO) till Oct 5, 2021. Due to the advent of different variants of coronavirus, there is an urgent need to identify effective drugs and vaccines to combat rapidly spreading virus varieties across the globe.

Antennal lobe organisation in ant, : A Golgi study.

Antennal lobes (AL) are the primary olfactory centres of the insect brain, the organisation of which reflects the chemosensory repertoire of the insect. The sensory neurons from the antenna, local neurons (LNs), and projection neurons (PNs) constitute the neuropilar organisation of the AL, which often varies according to the ecology and behaviour of the insects. We explored the organisation of the AL in the ant through Golgi analysis and other standard histological procedures.

Study of the modified magnetic, dielectric, ferroelectric and optical properties in Ni substituted GdFeNiOorthoferrites.

Polycrystalline GdFeNiO( = 0.00, 0.02, 0.

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.

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 optimized using B3LYP functional with 6-311G + (2d,p) basis set.

Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity.

Investigation of the adsorption properties croconic acid (CCA) with metal clusters (mC: Ag, Au and Cu) are reported using DFT method. CCA is found to form stable cluster with transition metal clusters of copper, silver and gold. The drug-cluster complexaton energy is slightly more for the copper nanocluster-drug complex.

Growth, spectral, optical, electrical and computational analysis of sodium oxalate single crystals.

Single crystals of Sodium Oxalate (SO) were grown by adopting the slow evaporation solution growth approach from aqueous solution. The prominent functional groups seen in the SO crystal were distinctly detected with Fourier transform infrared and FT-Raman spectral analysis. The cut-off wavelength of 230 nm was measured using Ultraviolet -visible spectral analysis.