Bayesian modeling of forestry data with R using optimization and simulation tools

Data generated in forestry biometrics are not normal in statistical sense as they rarely follow the normal regression model. Hence, there is a need to develop models and methods in forest biometric applications for non-normal models. Due to generality of Bayesian methods it can be implemented in the situations when Gaussian regression models do not fit the data. Data on diameter at breast height (dbh), which is a very important characteristic in forestry has been fitted to Weibull and gamma models in Bayesian paradigm and comparisons have also been made with its classical counterpart. It may be noted that MCMC simulation tools are used in this study. An attempt has been made to apply Bayesian simulation tools using \textbf{R} software.     

Preparation, structure and spasmolytic activities of some derivatives of harmine series of alkaloids

Keeping in view the interesting chemistry and pharmacological importance of harmine series of bases -- the beta-carboline alkaloids, a number of new derivatives of tetrahydroharmine and harmalol have been prepared and characterized through spectral studies. Some of these derivatives showed spasmolytic activity. It was observed that all the N-acyl tetrahydroharmine derivatives are stable, not labile and no ring opening occurs in these compounds, as reported recently.     

Scheduling with earliness–tardiness penalties and parallel machines

This is a summary of the author’s PhD thesis supervised by Francis Sourd and Philippe Chrétienne and defended on 30 January 2007 at the Université Pierre et Marie Curie, Paris. The thesis is written in French and is available from the author upon request. This work is about scheduling on parallel machines in order to minimize the total sum of earliness and tardiness costs. To solve some variants of this problem we propose: an exact method based on continuous relaxations of convex reformulations derived from a 0–1 quadratic program; a heuristic algorithm that relies on a new exponential size neighborhood search; finally, a lower bound method based on a polynomial time solution of a preemptive scheduling problem for which the cost functions of the jobs have been changed into so called position costs functions. Partial funding provided by CONACyT (Mexican Council for Science&Technology).     

Synthesis,Antimicrobial, Anticancer,PASS, Molecular Docking,Molecular Dynamic Simulations & Pharmacokinetic Predictions of Some Methyl β-D-Galactopyranoside Analogs

A series of methyl β-D-galactopyranoside (MGP, 1) analogs were selectively acylated with cinnamoyl chloride in anhydrous N,N-dimethylformamide/triethylamine to yield 6-O-substitution products, which was subsequently converted into 2,3,4-tri-O-acyl analogs with different acyl halides. Analysis of the physicochemical, elemental, and spectroscopic data of these analogs revealed their chemical structures. In vitro antimicrobial testing against five bacteria and two fungi and the prediction of activity spectra for substances (PASS) showed promising antifungal functionality comparing to their antibacterial activities. Minimum inhibition concentration (MIC) and minimum bactericidal concentration (MBC) tests were conducted for four compounds (4, 5, 6, and 9) based on their activity. MTT assay showed low antiproliferative activity of compound 9 against Ehrlich’s ascites carcinoma (EAC) cells with an IC₅₀ value of 2961.06 µg/mL. Density functional theory (DFT) was used to calculate the thermodynamic and physicochemical properties whereas molecular docking identified potential inhibitors of the SARS-CoV-2 main protease (6Y84). A 150-ns molecular dynamics simulation study revealed the stable conformation and binding patterns in a stimulating environment. In-silico ADMET study suggested all the designed molecules to be non-carcinogenic, with low aquatic and non-aquatic toxicity. In summary, all these antimicrobial, anticancer and in silico studies revealed that newly synthesized MGP analogs possess promising antiviral activity, to serve as a therapeutic target for COVID-19.     

Reactions of the phenylium cation with small oxygen- and nitrogen-containing molecules

The reactions of phenylium with water and ammonia and their methyl homologs have been investigated using a quadrupole ion trap and semiempirical molecular orbital calculations. The results indicate that both types of molecules react with phenylium through lone pair electrons even though, for methyl-containing compounds, insertion into a C-H bond would lead to more stable products. For the excited adducts formed by reaction with methyl-containing reactant neutrals, the only dissociation observed is loss of a methyl radical. Neutral losses of H₂ or CH₄, which are more thermodynamically stable, are not observed, which indicates that these reactions are either not kinetically competitive or have high energy transition states due to the fact that the reactions would need to occur via orbital symmetry forbidden 1,2 eliminations.     

Effects of boundary reflection on photoacoustic spectrum of porous silicon

Photoacoustic (PA) amplitude and phase spectra are studied on porous silicon (PS) samples. For the sample with a thinner PS layer and a rough interface observed by field-emission scanning electron microscope (FE-SEM), PA amplitude decays rapidly at short wavelengths but stays at a higher level above 650 nm compared with a sample with a thicker PS layer and a smooth interface. In this latter long-wavelength region, phase delay for the former sample is smaller. A model calculation for the two-layer model taking account of scattering of light in the porous media and interface reflection of light gives at least a qualitative explanation of these differences. Received: 30 June 1999 / Accepted: 11 October 1999 / Published online: 23 February 2000     

Impact of enzymatic and alkaline hydrolysis on CBD concentration in urine

A sensitive and specific analytical method for cannabidiol (CBD) in urine was needed to define urinary CBD pharmacokinetics after controlled CBD administration, and to confirm compliance with CBD medications including Sativex—a cannabis plant extract containing 1:1 ?⁹-tetrahydrocannabinol (THC) and CBD. Non-psychoactive CBD has a wide range of therapeutic applications and may also influence psychotropic smoked cannabis effects. Few methods exist for the quantification of CBD excretion in urine, and no data are available for phase II metabolism of CBD to CBD-glucuronide or CBD-sulfate. We optimized the hydrolysis of CBD-glucuronide and/or -sulfate, and developed and validated a GC-MS method for urinary CBD quantification. Solid-phase extraction isolated and concentrated analytes prior to GC-MS. Method validation included overnight hydrolysis (16 h) at 37 °C with 2,500 units β-glucuronidase from Red Abalone. Calibration curves were fit by linear least squares regression with 1/x ² weighting with linear ranges (r ²?>?0.990) of 2.5–100 ng/mL for non-hydrolyzed CBD and 2.5–500 ng/mL for enzyme-hydrolyzed CBD. Bias was 88.7–105.3 %, imprecision 1.4–6.4 % CV and extraction efficiency 82.5–92.7 % (no hydrolysis) and 34.3–47.0 % (enzyme hydrolysis). Enzyme-hydrolyzed urine specimens exhibited more than a 250-fold CBD concentration increase compared to alkaline and non-hydrolyzed specimens. This method can be applied for urinary CBD quantification and further pharmacokinetics characterization following controlled CBD administration.