Phytochemical composition, in vitro cytotoxicity and in silico ADME/Tox analysis of the active compounds of Kunth. extracts with promising anticancer potential.

Unlabelled: This study investigated the anticancer phytocompounds in leaf extracts of Kunth. Quantitative analysis of the phytochemical composition showed high levels of primary metabolites: carbohydrates (45.11 ± 2.

Hybrid DFT study on non-covalent interactions and their influence on pK's of magnesium-carboxylate complexes.

The electronic structure, stability, acidity, topological properties and charge transfer of octahedral magnesium-carboxylate complexes have been investigated at M05-2X/6-311G** level of theory. The interaction energy studies confirm the stability of the pentahydrated magnesium compounds. The calculated pK values using SMD solvation model through the deprotonation of metal-ion bound water molecule vary from 15.

Facile synthesis of novel CaFe2O4/g-C3N4 nanocomposites for degradation of methylene blue under visible-light irradiation.

Hybrid organic/inorganic nanocomposites comprised of calcium ferrite (CaFe2O4) and graphitic carbon nitride (g-C3N4) were prepared via a simple two-step process. The hybridized CaFe2O4/g-C3N4 heterostructure was characterized by a variety of techniques, including X-ray diffraction (XRD), Fourier transform-infrared spectroscopy (FT-IR), UV-vis diffuse reflectance spectroscopy (UV-vis DRS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), energy dispersive analysis of X-rays (EDS), X-ray photoelectron spectroscopy (XPS), photoluminescence spectroscopy, electrochemical impedance spectroscopy (EIS), and photoelectrochemical studies. Photocatalytic activity of the prepared samples was evaluated against degradation of methylene blue (MB) under visible-light irradiation.

The antiproliferative activity of 3-deoxyanthocyanins extracted from red sorghum (Sorghum bicolor) bran through P(53)-dependent and Bcl-2 gene expression in breast cancer cell line.

Aims: The aim of this study was to investigate the anti proliferative activity of 3-deoxyanthocyanin extracted from red sorghum bran on human breast cancer cell line MCF 7. The confirmatory tests were carried out in vitro through the expression studies of p(53) and (bcl) 2 genes in MCF 7 cells.

Method: The 3-deoxyanthocyanins were isolated from red sorghum bran and cytotoxic studies were performed in MCF 7 cell line by MTT assay.

Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study.

The structure, spectral properties and the hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine have been studied by using quantum chemical methods. The time-dependent density functional theory (TD-DFT) and the singly excited configuration interaction (CIS) methods are employed to optimize the excited state geometries of isolated 8-azaxanthine, 8-azatheophylline tautomers and 8-azacaffeine in both the gas and solvent phases. The solvent phase calculations are performed using the polarizable continuum model (PCM).

Microsolvation and hydrogen bond interactions in Glycine Dipeptide: molecular dynamics and density functional theory studies.

Molecular dynamics (MD) simulations were carried out to study the conformational characteristics of Glycine Dipeptide (GD) in the presence of explicit water molecules for over 10 ns with a MD time step of 2 fs. The density functional theory (DFT) methods with 6-311G** basis set have been employed to study the effects of microsolvation on the conformations of GD with 5-10 water molecules. The interaction energy with BSSE corrections and the strength of the intermolecular hydrogen bond interactions have been analyzed.

Evaluation of antiproliferative activity of red sorghum bran anthocyanin on a human breast cancer cell line (mcf-7).

Breast cancer is a leading cause of death in women worldwide both in the developed and developing countries. Thus effective treatment of breast cancer with potential antitumour drugs is important. In this paper, human breast cancer cell line MCF-7 has been employed to evaluate the antiproliferative activity of red sorghum bran anthocyanin.

Studies on methotrexate effects on testicular steroidogenesis in rats.

The effects of single dose, 4 consecutive days, 4 and 8 weekly doses of methotrexate (MTX) treatment (3 mg/kg body weight, intramuscularly) with and without leucovorin (LCN) supplementation (0.3 mg/kg body weight, intramuscularly) on serum testosterone titres, total, free and esterified cholesterol concentrations and steroidogenic enzymes, viz. 3beta- and 17beta-hydroxy steroid dehydrogenase activities were studied in adult albino rats.