Synthesis and Crystal Structure Analysis of 3,3'-[(3-Sulfanyl Phenyl)Methylene]Bis(4-Hydroxy-2H-1-Benzopyran-2-One) : 5-Methyl-1,3-Thiazol-2(3H)-Imine

Crystallography Reports - The structure of 3,3'-[(3-sulfanylphenyl)methylene]bis(4-hydroxy-2H-1-benzopyran-2-one) : 5-methyl-1,3-thiazol-2(3H)-imine was determined by X-ray crystallography. It...     

On a family of elliptic curves of rank at least 2

Let C_m:y² = x³ ? m²x + p²q² be a family of elliptic curves over ?, where m is a positive integer and p, q are distinct odd primes. We study the torsion part and the rank of C_m(?). More specifically, we prove that the torsion subgroup of C_m(?) is trivial and the ?-rank of this family is at least 2, whenever m ? 0 (mod 3), m ? 0 (mod 4) and m ≡ 2 (mod 64) with neither p nor q dividing m.

     

Meticulous assessment of natural compounds from NPASS database for identifying analogue of GRL0617, the only known inhibitor for SARS-CoV2 papain-like protease (PLpro) using rigorous computational workflow

Molecular Diversity - The latest global outbreak of 2019 respiratory coronavirus disease (COVID-19) is triggered by the inception of novel coronavirus SARS-CoV2. If recent events are of any...     

Structured water chains in external electric fields

ABSTRACT

We study the structural, energetic and electronic properties of the structured water chain clusters within the density functional theory. We refer the structured water chains to those water clusters that have specific geometric patterns stretched along one direction. External electric field required to keep the structures open chain, thereby preventing them to form closed structures, is applied along the length of the chain. The structures are essentially periodic with basic repeating unit consisting of the corner- or edge-sharing 4-, 5- or 6-membered ring water clusters. Our calculations underscore the possible existence of such structured water clusters in the electrostatic environments, which we simulate in its simplicity employing a dipolar, uniform and static electric field. Analysis reveals that the 5-membered ring water chain clusters, i.e. the pentamer chain clusters have the lowest average dipole moment per water molecule while the threshold field, that marks the onset of the field-induced closure of the HOMO (highest occupied molecular orbital)-LUMO (lowest unoccupied molecular orbital) energy gap, is highest, followed by that for the tetramer and hexamer chains. The results suggest that the pentamer chains are the most stable clusters over a wide range of electric fields.     

A DFT study of the conformational and electronic properties of echinatin,a retrochalcone,and its anion in the gas phase and aqueous solution

Structural Chemistry - Echinatin (Ech), a characteristic retrochalcone isolated from liquorice, a widely used herbal medicine, has been investigated in detail in terms of its conformational and...     

Asymptotic results for weighted means of linear combinations of independent Poisson random variables

ABSTRACT

In this paper we prove the large deviation principle for a class of weighted means of linear combinations of independent Poisson distributed random variables, which converge weakly to a normal distribution. The interest in these linear combinations is motivated by the diffusion approximation in Lansky [On approximations of Stein's neuronal model, J. Theoret. Biol. 107 (1984), pp. 631–647] of the Stein's neuronal model (see Stein [A theoretical analysis of neuronal variability, Biophys. J. 5 (1965), pp. 173–194]). We also prove an analogue result for sequences of multivariate random variables based on the diffusion approximation in Tamborrino, Sacerdote, and Jacobsen [Weak convergence of marked point processes generated by crossings of multivariate jump processes. Applications to neural network modeling, Phys. D 288 (2014), pp. 45–52]. The weighted means studied in this paper generalize the logarithmic means. We also investigate moderate deviations.     

New convolutions and their applicability to integral equations of Wiener-Hopf plus Hankel type

We propose four new convolutions exhibiting convenient factorization properties associated with two finite interval integral transformations of Fourier-type together with their norm inequalities. Moreover, we study the solvability of a class of integral equations of Wiener-Hopf plus Hankel type (on finite intervals) with the help of the factorization identities of such convolutions. Fourier-type series are used to produce the solution formula of such equations, and a Shannon-type sampling formula is also obtained.     

Quantification of fenoprofen in human plasma using UHPLC–tandem mass spectrometry for pharmacokinetic study in healthy subjects

A rapid, simple and sensitive ultra-performance liquid chromatography–tandem mass spectrometry (UHPLC–MS/MS) method has been developed to quantify fenoprofen, a nonsteroidal anti-inflammatory drug in human plasma for a pharmacokinetic study in healthy subjects. Owing to high levels of protein binding, protein precipitation followed by solid-phase extraction was employed for the extraction of fenoprofen and fenoprofen-d3 (used as internal standard) from 200 μL human plasma. Separation was performed on a BEH C₁₈ (50 × 2.1 mm, 1.7 μm) column using methanol−0.2% acetic acid in water (75:25, v/v) under isocratic elution. Electrospray ionization was operated in the negative mode for sample ionization. Ion transitions used for quantification in the selected reaction monitoring mode were m/z 241/197 and m/z 244/200 for fenoprofen and fenoprofen-d3, respectively. Under the optimized conditions, fenoprofen showed excellent linearity in the concentration range 0.02–20 μg/mL (r² ≥ 0.9996), adequate sensitivity, favorable accuracy (96.4–103.7%) and precision (percentage coefficient of variation ≤4.3) with negligible matrix effect. The validated method was successfully applied to a pharmacokinetic study of fenoprofen in healthy subjects. The significant features of the method include higher sensitivity, small plasma volume for processing and a short analysis time.     

Synthesis,Characterization, and Crystal Structure of [3,3':3',3'-Terindolin]-2'-One Bis(dimethyl Sulfoxide)

Crystallography Reports - The indole derivative [3,3':3',3''-terindolin]-2'-one bis(dimethyl sulfoxide), C24H17N3O ⋅ 2(C2H6OS) has been synthesized using green protocol in...