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The molecular structure of 1-(4-hydroxy-3-methoxyphenyl) ethenone has been optimized, and its various parameters were ascertained, using Density Functional Theory. The molecule's Fourier Transform-Infra Red and Raman spectra are recorded and examined. By comparing the computational and experimental results, molecular structure, bond length, and vibrational band intensity were all interpreted. The Integral Equation Formalism polarizable continuum model's depictions of electronic and Frontier Molecular Orbital solvent interaction investigations are sported to perceive the charge transfer among the atoms of the molecule in eco-green solvents such as water, acetone, and ethanol. The reactivity sites can be studied by locating and charting the electron density on the surface. The compound's hardness, softness, electrophilicity, and ionization potential were all analyzed. The pharmacological effects and intra-molecular hyper conjugative interactions are liable for its molecular stability, as shown by Natural Bond Orbital research. Topological studies, including Electron Localized Function, Localized Orbital Locator, and Reduced density gradient analysis, were performed to locate the compound's bonding area and Vander Waals interactions. Urea was used as a reference compound to examine the substance's non-linear optical characteristics. Total Density of States has investigated the role of molecular orbitals. Drug-likeness, a Ramachandran plot, and molecular docking were also performed to further analyze 1-(4-hydroxy-3-methoxyphenyl) ethanone's biological activity. The docking results lend credence to the idea that the title compound could function as a powerful cancer treatment. [ABSTRACT FROM AUTHOR]

The newly synthesized 3-(2-Hydroxyphenyl)-1-phenyl propenone was analyzed. In this work, optimization of the 3-(2-hydroxyphenyl)-1-phenyl propanone was carried out with DFT using B3LYP method utilizing 6-311++G(d,p) basis set. The structure parameters of the compounds as molecular geometry, bond lengths, bond angles, atomic charge, and HOMO-LUMO energy gap have been investigated and compound with the reported experimental results. The donor and acceptor interactions in 3-(2-Hydroxyphenyl)-1-phenyl propenone were investigated using natural bond orbital (NBO) analysis. By matching the obtained UV-Vis spectra to the time-dependent (TD)-DFT analysis, the energies of band gap, absorption wavelength, and oscillatory strength of 3-(2-Hydroxyphenyl)-1-phenyl propenone were found. Density of states for total (TDOS), partial (PDOS), and also overlap population (OPDOS) analysis were obtained. Molecular electrostatic potential (MEP) provides the information on the electrophilic, nucleophilic, and free radical prone reactive sites of the molecule. Non-linear optical features were demonstrated from the first-order hyperpolarizability. Based on the above results the 3-(2-Hydroxyphenyl)-1-phenyl propenone compound was investigated for further biological investigation. TD-DFT analysis was also performed to calculate energies, oscillator strength of electronic singlet-singlet transitions, and the absorption wavelengths. The Molecular docking (ligand-protein) simulations have been performed using the Auto Dock version 4.2.6. [ABSTRACT FROM AUTHOR]

The article presents a study which evaluated the mechanical properties of polypropylene fibre reinforced Geopolymer Concrete Composites consisting of fly ash, cement, and alkaline liquids. Topics include mixture composition and preparation and specimens and testing methods. Test results such as average density, compressive strength, and split tensile strength are presented.

An attempt has been made to study the effect of steel fibers on the compressive and flexural behavior of conventional concrete. Thirty cubes and 10 flexure beams were cast, out of which three cubes and a flexure beam belonged to the control mix. The variables in the study were aspect ratio (15, 25, and 35) and vol% fraction of fibers (0.25, 0.50, and 0.75). A marginal improvement in the ultimate strength was observed due to the addition of fibers. The optimum volume fraction of fibers for better performance in terms of strength and ductility was found to be 0.5%. Accelerated curing was adopted for all the specimens. Indian standards give only the correlation of 28-day characteristics compressive strength from the accelerated compressive strength. There is no relationship between the 28-day flexural strength and accelerated flexural strength. Hence an analytical model representing the relationship between 28-day flexural strength and accelerated flexural strength was suggested. Also models for compressive strength and flexural strength for varying aspect ratio and percentage of volume fraction were given. [ABSTRACT FROM AUTHOR]

Background and Aims The prosclerotic cytokine TGFβ has been implicated as an important downstream mediator in the progression of the renal pathological changes occurring in diabetic patients. This study was undertaken to determine (1) whether serum levels of zTGFβ1 was elevated in South Indian type 2 diabetic subjects and (2) whether treatment with oral hypoglycaemic agents/insulin and angiotensin-converting enzyme inhibitors (ACEI) and/or angiotensin receptor blockers (ARB) influenced TGFβ1 levels in diabetic subjects. Methods Among the 131 study subjects, 101 were consecutive type 2 diabetic patients and the other 30 subjects were non-diabetic, normoglycaemic (NGT, M : F 15 : 15) healthy subjects who had undergone an Oral Glucose Tolerance Test (OGTT) during medical checkup. TGFβ1 was determined using solid-phase sandwich enzyme-linked immunosorbent assay. Results Mean serum TGFβ1 levels were significantly elevated ( p < 0.0001) in the type 2 diabetic subjects (30 ± 13.1 ng/mL) when compared with the non-diabetic subjects (19 ± 8.3 ng/mL). Diabetic subjects who were being treated with a combination of OHA and insulin ( n = 53;25.6 ± 11.5 ng/mL) had significantly ( p = 0.0009) lower levels of TGFβ1 when compared with those who were being treated with OHA alone ( n = 48;34.1 ± 13.4 ng/mL). Nearly 36% of the diabetic subjects were being treated with ACEI/ARB, and they had significantly ( p = 0.01) lower levels of TGFβ1 ( n = 36;25.4 ± 12.6 ng/mL) when compared with those who were not being treated with ACEI/ARB ( n = 65;32 ± 12.9 ng/mL). Conclusion The present study demonstrated significantly elevated TGFβ1 levels in South Indian type 2 diabetic patients when compared with the non-diabetic subjects. Insulin and ACEI/ARB treatment appears to have a protective effect by lowering TGFβ1 concentrations in these subjects. Copyright © 2004 John Wiley & Sons, Ltd. [ABSTRACT FROM AUTHOR]

Aims and Objective: To determine the impact of the Seventh Report of the Joint National Committee recommendations on microvascular complications in South Indian type 2 diabetic patients., Material and Methods: In this study, 457 type 2 diabetic patients and 500 age-matched healthy control subjects, with no history of hypertension were enrolled. Based on blood pressure measurements, they were assigned as Group I: Normal (SBP < 120 and DBP < 80 mmHg); Group II: Prehypertension (SBP 120-139 or DBP 80-89 mmHg); Group III: Stage I hypertension (SBP 140-159 or DBP 90-99 mmHg) and Group IV: Stage II hypertension (SBP > or = 160 or DBP > or = 100)., Results: Blood pressure readings in controls and diabetics were: normal in 46.8% and 16.2% (chi2 = 101.1, p < 0.0001), prehypertension in 33.2% and 52.5% (chi2 = 35.7, p < 0.0001), stage I hypertension in 15.2% and 26.3% (chi2 = 17.3, p < 0.0001), stage II hypertension in 4.8% and 5% respectively. Prevalence of retinopathy increased with increasing incidence of hypertension (trend chi2 = 10.7, p < 0.01). In the multivariate analysis, cholesterol was associated with prehypertension, and cholesterol and family history of hypertension were associated with stage I hypertension. Albuminuria, family history of hypertension and serum triglycerides were associated with stage II hypertension., Conclusion: More than half of the diabetic subjects were prehypertensives. As expected prevalence of other complications increased with increasing levels of blood pressure. This emphasizes the need to have regular check up for hypertension to reduce the morbidity from other complications.