Synthesis and antioxidant activity study of carbothioamide and their corresponding thiazole derivatives

A novel series of 5-(p-(prop-2-ynyloxy)phenyl)-3-aryl-4,5-dihydropyrazole-1-carbothioamides 2a-f and functionalized 2-(3-(aryl)-5-(4-(prop-2-ynyloxy)phenyl)-4,5-dihydropyrazol-1-yl)-4-(3-arylsydnone-4-yl)thiazoles 4a-l were synthesized. The newly synthesized compounds were elucidated by analytical and spectral analysis. From the single-crystal X-ray diffraction method, it was observed that 2d crystallizes in a monoclinic crystal system with P21/n space group. The compounds 2d crystallized with cell parameters a = 15.0614 (19) Å, b = 6.0805 (7) Å, c = 20.903 (7) Å, α = 114.136 (6)^o, β = 110.709 (14) ^o, γ = 96.553 (5) ^o, V = 1790.6 (4) ų, Z = 4. From the Hirshfeld surface computational method, the major intercontacts present in these molecules are H…H (31.6%), C…H (18.2%) and S…H (12.2%), respectively. The newly synthesized compounds were tested for their ability to bleach 2,2'-diphenyl-1-picrylhydrazyl (DPPH) radical using DPPH scavenging assay. Among the synthesized compounds carbothioamide compounds 2c (90.7%) and 2b (89.8%) exhibited good DPPH scavenging activity compared to the rest of the compounds. Most of the synthesized carbothioamide molecules ( 2a-f ) found to be potent compared to the thiazole derivatives ( 4a-l ).     

Pharmaceutical physical form characterisation with fast (>200 °C min<Superscript>−1</Superscript>) DSC heating rates

Differential scanning calorimetry (DSC) has many applications during preformulation screening of new drug candidates, but definitive assignment of peaks to specific events in the sample is difficult without supplementary data from other techniques. To some extent these problems can be overcome by running multiple experiments at different heating rates. Typically 2 and 20 °C min⁻¹ are indicated. However, modern instruments are capable of achieving much faster heating rates (up to 750 °C commercially); with this extended range comes a new capacity for investigating the physical form of materials. Here, the use of fast DSC heating rates for materials characterisation is explored, focussing on determination of melting temperatures, glass formation and polymorph screening.     

Computation of the Delta in Multidimensional Jump-Diffusion Setting with Applications to Stochastic Volatility Models

We study the robustness of options prices to model variation in a multidimensional jump-diffusion framework. In particular, we consider price dynamics in which small variations are modeled either by a Poisson random measure with infinite activity or by a Brownian motion. We consider both European and Exotic options and we study their deltas using two approaches: the Malliavin method and the Fourier method. We prove robustness of the deltas to model variation. We apply these results to the study of stochastic volatility models for the underlying and the corresponding options.     

Commuting Values of Generalized Derivations on Multilinear Polynomials

Let K be a commutative ring with unity, R a prime K-algebra of characteristic different from 2, U the right Utumi quotient ring of R, f(x ₁,…, x _n ) a noncentral multilinear polynomial over K, and G a nonzero generalized derivation of R. Denote f(R) the set of all evaluations of the polynomial f(x ₁,…, x _n ) in R. If [G(u)u, G(v)v] = 0, for any u, v ∈ f(R), we prove that there exists c ∈ U such that G(x) = cx, for all x ∈ R and one of the following holds: 1. f(x ₁,…, x _n )² is central valued on R;

2. R satisfies s ₄, the standard identity of degree 4.

     

Eigenvalues of the Laplacian and extrinsic geometry

We extend the results given by Colbois, Dryden and El Soufi on the relationships between the eigenvalues of the Laplacian and an extrinsic invariant called intersection index, in two directions. First, we replace this intersection index by invariants of the same nature which are stable under small perturbations. Second, we consider complex submanifolds of the complex projective space $\mathbb C P^N$ instead of submanifolds of $\mathbb R ^N$ and we obtain an eigenvalue upper bound depending only on the dimension of the submanifold which is sharp for the first non-zero eigenvalue.     

Phytochemical analysis and Enzyme Inhibition Assay of Aerva javanica for Ulcer

ABSTRACT: BACKGROUND: Aerva javanica (Burm. f.) Juss. ex Schult. (Amaranthacea) is traditionally used for the treatment of wound healings, cough, diarrhoea, ulcer and hyperglycaemia. The current study was aimed to fractionate and isolate bioactive compounds and ultimately to evaluate their anti-ulcereogenic potential. RESULTS: In order to achieve these aims, the fractionation, purifications and then biological potential determination of the isolated compounds was carried out. For purification purpose, initially extraction of the plant material was done with aqueous MeOH in the order of increasing polarity by using solvent-solvent extraction method. Phytochemical analysis revealed the presence of three compounds, 3-hydroxy-4 methoxybenzaldehyde (1), ursolic acid (2) and (E)-N-(4-hydroxy-3-methoxyphenethyl)-3-(4-hydroxy-3-ethoxyphenyl) acryl amide (3). Inhibition of urease activity of various fractions revealed that ethyl acetate fraction showed significant activity (P <0.05) as compared to other fractions. (E)-N-(4-hydroxy-3- methoxyphenethyl)-3-(4-hydroxy-3-ethoxyphenyl) acryl amide (3) showed marked anti ulcer activity (P <0.05). CONCLUSION: These results suggested the mild potential of A. javanica against ulcer.     

Application of tracer technique in remediation of Sr(II) from simulated low level radioactive waste

Journal of Radioanalytical and Nuclear Chemistry - Activity concentrations of natural (40K, 226Ra, 228Ra, 232Th, 238U) and artificial (134Cs, 137Cs) radionuclides were measured in powdered milk...     

Quaternary Quantum/Reversible Half-Adder,Full-Adder,Parallel Adder and Parallel Adder/Subtractor Circuits

Multiple valued quantum logic is a promising research area in quantum computing technology having several advantages over binary quantum logic. Adder circuits as well as subtractor circuits are the major components of various computational units in computers and other complex computational systems. In this paper, we propose a quaternary quantum reversible half-adder circuit using quaternary 1-qudit gates, 2-qudit Feynman and Muthukrishnan-Stroud gates. Then we propose a quaternary quantum reversible full adder and a quaternary quantum parallel adder circuit. In addition, we propose a quaternary quantum reversible parallel adder/subtractor circuit. The proposed designs are compared with existing designs and improvements in terms of hardware complexity, quantum cost, number of constant inputs and garbage outputs are reported.

     

Chalcogen bonds tuned by an N–H···π or C–H···π interaction: investigation of substituent,cooperativity and solvent effects

In the present work, ab-initio calculations are performed to investigate cooperativity effects between chalcogen bond and H···π interactions in XHY···NCH···C₆H₆ and XHY···CNH···C₆H₆ complexes, where X = F, Cl, Br, CN, NC, and Y = S, Se. The nature of these interactions and the mechanism of cooperativity are studied by means of quantum theory of atoms in molecules, noncovalent interaction index, many-body analysis of interaction energy and electron density shift analysis. For each ternary complex, the shortening of the Y···N(C) distance is more pronounced than that of the H···π. The cooperative energies of these complexes are all negative which demonstrate a positive cooperativity between the Y···N(C) and H···π interactions. The many-body analysis of interaction energy reveals that the two-body energy term has the largest contribution to the total interaction energies of ternary complexes. A good linear correlation is established between the three-body energy and cooperative energy values in the ternary systems. The cooperative energies of XHY···CNH···C₆H₆ complexes indicate a larger sensitivity on the polarity of solvent than XHY···NCH···C₆H₆ ones.     

Exploring Amantadine Derivatives as Urease Inhibitors: Molecular Docking and Structure–Activity Relationship (SAR) Studies

This article describes the design and synthesis of a series of novel amantadine-thiourea conjugates (3a–j) as Jack bean urease inhibitors. The synthesized hybrids were assayed for their in vitro urease inhibition. Accordingly, N-(adamantan-1-ylcarbamothioyl)octanamide (3j) possessing a 7-carbon alkyl chain showed excellent activity with IC₅₀ value 0.0085 ± 0.0011 µM indicating that the long alkyl chain plays a vital role in enzyme inhibition. Whilst N-(adamantan-1-ylcarbamothioyl)-2-chlorobenzamide (3g) possessing a 2-chlorophenyl substitution was the next most efficient compound belonging to the aryl series with IC₅₀ value of 0.0087 ± 0.001 µM. The kinetic mechanism analyzed by Lineweaver–Burk plots revealed the non-competitive mode of inhibition for compound 3j. Moreover, in silico molecular docking against target protein (PDBID 4H9M) indicated that most of the synthesized compounds exhibit good binding affinity with protein. The compound 3j forms two hydrogen bonds with amino acid residue VAL391 having a binding distance of 1.858 Å and 2.240 Å. The interaction of 3j with amino acid residue located outside the catalytic site showed its non-competitive mode of inhibition. Based upon these results, it is anticipated that compound 3j may serve as a lead structure for the design of more potent urease inhibitors.