Assessment of local diagnostic reference levels (LDRLS) for full-field digital mammography (FFDM) and digital breast tomosynthesis (DBT) mammography in Tamil Nadu, India.

The purpose of this study was to assess local diagnostic reference levels (LDRLs) for full-field digital mammography (FFDM) and digital breast tomosynthesis (DBT) mammography in India. Data from 1500 women were collected from five different mammography facilities in major cities in Tamil Nadu, India. The mean of mean glandular dose were used to arrive at an LDRL.

Experimental and theoretical investigation on the nonlinear optical properties of LDS 821 dye in different solvents and DNA.

Linear and nonlinear optical properties of near-infrared laser grade dye LDS 821 in different solvents and Salmon Deoxyribonucleic acid (DNA) were studied using spectroscopic and Z-scan techniques. UV-Vis absorption spectrum of the dye shows a bathochromic shift with a decrease in the solvent polarity parameter, and in DNA, the dye exhibits a hypochromic shift. The fluorescence spectrum of the dye does not show any notable correlation with the solvent polarity parameter, but in DNA, the fluorescence intensity of the dye decreases with the incremental addition of DNA.

Exploring the selectivity of guanine scaffold in anticancer drug development by computational repurposing approach.

Drug repurposing is one of the modern techniques used in the drug discovery to find out the new targets for existing drugs. Insilico methods have a major role in this approach. We used 60 FDA approved antiviral drugs reported in the last 50 years to screen against different cancer cell receptors.

Potential drug leads for SARS-CoV2 from phytochemicals of : a Machine Learning approach.

COVID-19 outbreak is the recently reported worldwide pandemic threat. As part of our interventions with machine learning and molecular simulation approaches, we report the inhibitory effect of thirty compounds reported from the sacred plant The predicted activity of the screened ligands are comparable with the one of the present medication, hydroxy chloroquine (HCQ), on the main protease (PDB:6YB7) of SARS-CoV-2. Our studies pointed out the effectiveness of the plant with twenty seven compounds having potential activity against the main protease compared to the reference HCQ.

Exploring the LDS 821 dye as a potential NIR probe for the two photon imaging of amyloid fibrils.

We report a commercially available benzothiazolium based dye LDS 821 (Styryl 9M) as a near infrared fluorescent probe for the detection of lysozyme amyloid fibrils. Change in the photophysical properties of the dye with respect to the change in viscosity of the environment is investigated. Increment in fluorescence lifetime and quantum yield with increment in viscosity proves the dye as a molecular rotor.

Butterfly Methanes: Designing a Novel Class of anti-van't Hoff Carbons.

Among different possible non-classical structures, the stabilization of half-planar tetracoordinate carbon conformation is believed to be the most difficult one. Herein, we designed three types of half-planar tetracoordinate carbon compounds computationally by employing hybrid stabilization effects of substituents. The axial hydrogens of unstable half-planar methane are substituted with π-acceptor and σ-donor substituents such as -BH , -Li and the equatorial substituents selected are a combination of electropositive atoms (σ-donors)/electronegative atoms (σ-acceptors and π-donors).

Exploring Mitochondria-Mediated Intrinsic Apoptosis by New Phytochemical Entities: An Explicit Observation of Cytochrome Dynamics on Lung and Melanoma Cancer Cells.

Hydnocarpin (Hy) is a flavonoid isolated and purified from the seeds of Blume. Herein, we have developed a built-in semi-synthetic modification on Hy by one-pot multi-component reaction and a [3 + 2] cycloaddition strategy to append five membered isoxazole and isoxazolone as new phytochemical entities (NPCEs). Two selected NPCEs viz Hy-ISO-VIII and Hy-ISO-G from the library of 20 newly synthesized derivatives after in vitro screening unveiled promising cytotoxicity and induced caspase-mediated apoptosis against the human lung and melanoma cancer cells which were well supported by virtual screening based on ligand binding affinity and molecular dynamic simulations.

Promalabaricone B from Houtt. seeds demonstrate antidiabetic potential by modulating glucose uptake the upregulation of AMPK in L6 myotubes.

Promalabaricone B (PMB), an acylphenol was isolated from dichloromethane-soluble extract of the seeds of Houtt. PMB exhibited significant inhibitory activity on -glucosidase enzyme. The molecular docking and dynamics studies of PMB with human maltase-glucoamylase were performed.

An Optimized S-Box Circuit for High Speed AES Design with Enhanced PPRM Architecture to Secure Mammographic Images.

In AES, the total time taken by the architecture while implementing in low power and high-speed circuit is the most important thing that to be considered. Also in AES, implementing S-Boxes consumes the major part of the total time consumed by the entire architecture. In this research paper, we propose a very low-power and high efficient S-Box circuit architecture: a multi-stage modified version of PPRM architecture over composite fields.

Molecular docking, dynamics simulations and 3D-QSAR modeling of arylpiperazine derivatives of 3,5-dioxo-(2H,4H)-1,2,4-triazine as 5-HTR agonists.

Serotonin receptor, 5-HTR, agonists and partial agonists have established drug candidates for psychiatric and neurologic disorders. Recently, we reported the synthesis and evaluation of arylpiperazine derivatives of 3,5-dioxo-(2H,4H)-1,2,4-triazine as 5-HTR ligands. Herein, we generated a homology model of the receptor and docked the ligands against it, predicted the stability of the receptor model and complexes by molecular dynamics and generated a 3D-QSAR model for the arylpiperazine derivatives of 3,5-dioxo-(2H,4H)-1,2,4-triazine.

Screening of Musa balbisiana Colla. seeds for antidiabetic properties and isolation of apiforol, a potential lead, with antidiabetic activity.

Background: 'Phytonutrients' have been reported to exert an incredible impact on the healthcare system and offer medical benefits including the prevention or treatment of lifestyle-associated diseases. We chose one of the most common and important plant families, Musaceae, for our present study and explored its antidiabetic potential.

Results: Seeds of the edible fruits of Musa balbisiana Colla.

Antidiabetic potential of phytochemicals isolated from the stem bark of Myristica fatua Houtt. var. magnifica (Bedd.) Sinclair.

Phytochemical investigation of the stem bark of Myristica fatua Houtt. led to the isolation of a new compound 1 (3-tridecanoylbenzoic acid), along with six known acylphenols (2-7). All the compounds displayed moderate inhibitory activity on α-amylase and significant activity on α-glucosidase; however malabaricone B (6) and C (7) were identified as potent α-glucosidase inhibitors with IC values of 63.

Computational study of molecular electrostatic potential, docking and dynamics simulations of gallic acid derivatives as ABL inhibitors.

Chronic myeloid leukemia (CML), a hematological malignancy arises due to the spontaneous fusion of the BCR and ABL gene, resulting in a constitutively active tyrosine kinase (BCR-ABL). Pharmacological activity of Gallic acid and 1,3,4-Oxadiazole as potential inhibitors of ABL kinase has already been reported. Objective of this study is to evaluate the ABL kinase inhibitory activity of derivatives of Gallic acid fused with 1,3,4-Oxadiazole moieties.

Computational and mechanistic studies on the effect of galactoxyloglucan: Imatinib nanoconjugate in imatinib resistant K562 cells.

Imatinib mesylate, a BCR/ABL fusion protein inhibitor, is the first-line treatment against chronic myelogenous leukemia. In spite of its advantageous viewpoints, imatinib still has genuine impediments like undesirable side effects and tumor resistance during chemotherapy. Nanoparticles with sustainable release profile will help in targeted delivery of anticancer drugs while minimizing deleterious side effects and drug resistance.

Vibrational spectroscopic studies and molecular docking study of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid.

FT-IR and FT-Raman spectra of 2-[(E)-2-phenylethenyl]quinoline-5-carboxylic acid were recorded and obtained and analyzed. The vibrational wavenumbers were computed using DFT quantum chemical calculations. The geometrical parameters (SDD) of the title compound are in agreement with that of similar derivatives.

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione by density functional methods.

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-tetrachloro-10,10-dimethoxy-4-[3-(4-phenylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.

Vibrational spectroscopic and computational study of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2.1.0(2,6)] dec-8-ene-3,5-dione.

The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 1,7,8,9-Tetrachloro-4-(4-bromo-butyl)-10,10-dimethoxy-4-aza-tricyclo[5.2.1.

Spectroscopic (FT-IR, FT-Raman), first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione by ab initio HF and density functional methods.

Anthraquinone derivatives are most important class of a system that absorb in the visible region. In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy for 2,4-bis(2-methoxyphenyl)-1-phenylanthracene-9,10-dione. Theoretical calculations were performed by ab initio HF and DFT methods using 6-31G(*) basis set.

Vibrational spectroscopic investigations and computational study of 5-tert-butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide.

Pyrazine and its derivatives form an important class of compounds present in several natural flavors and complex organic molecules. Quantum chemical calculations of the equilibrium geometry, harmonic vibrational frequencies, infrared intensities and Raman activities of 5-tert-Butyl-N-(4-trifluoromethylphenyl)pyrazine-2-carboxamide in the ground state were carried out by using density functional methods. Potential energy distribution of normal modes of vibrations was done using GAR2PED program.

Infrared and Raman spectroscopic analyses and theoretical computation of 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione.

Infrared and Raman spectroscopic analyses were carried out on 4-butyl-1-(4-hydroxyphenyl)-2-phenyl-3,5-pyrazolidinedione. The interpretation of the spectra was aided by DFT calculation of the molecule. The vibrational wavenumbers were examined theoretically using the Gaussian03 set of quantum chemistry codes and the normal modes were assigned by potential energy distribution calculations.

FT-IR, FT-Raman and computational study of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide.

The FT-IR and FT-Raman spectra of (E)-N-carbamimidoyl-4-((4-methoxybenzylidene)amino)benzenesulfonamide were recorded and analyzed. Geometry and harmonic vibrational wavenumbers were calculated theoretically using Gaussian 03 set of quantum chemistry codes. Calculations were performed at the Hartree-Fock (HF) and density functional theory (DFT) levels of theory.

Vibrational spectroscopic and quantum chemical calculations of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide.

FT-IR and FT-Raman spectra of (E)-N-Carbamimidoyl-4-((naphthalen-1-yl-methylene)amino)benzene sulfonamide were recorded and analyzed. The vibrational wavenumbers were computing at various levels of theory. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally.

FT-IR, FT-Raman and quantum chemical calculations of (E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene) amino) benzenesulfonamide.

FT-IR and FT-Raman spectra of (E)-N-carbamimidoyl-4-((3,4-dimethoxybenzylidene) amino) benzenesulfonamide were recorded and analyzed. The vibrational wavenumbers were computed using HF/6-31G*, B3PW91/6-31G* and B3LYP/6-31G* basis. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands obtained experimentally.

Multiple analyte response and molecular logic operations by excited-state charge-transfer modulation in a bipyridine integrated fluorophore.

The tunable excited-state properties of a new donor-π-acceptor-π-donor-type fluorophore 1 with a bipyridyl moiety and its ability to respond to different analytes in solution and on paper microchannels are described. Furthermore, the multiple analyte response of fluorophore 1 has been exploited to perform multiple logic operations. Molecule 1, by virtue of its excited-state charge transfer, exhibits solvatochromism and reversible modulation of its emission in response to multiple chemical inputs, thus resulting in different fluorescent signals.