Designing of peptide aptamer targeting the receptor-binding domain of spike protein of SARS-CoV-2: an in silico study

Molecular Diversity - Short synthetic peptide molecules which bind to a specific target protein with a high affinity to exert its function are known as peptide aptamers. The high specificity of...     

Stieltjes electrostatic model interpretation for bound state problems

In this paper, it is shown that Stieltjes electrostatic model and quantum Hamilton Jacobi formalism are analogous to each other. This analogy allows the bound state problem to mimic as n unit moving imaginary charges \(i\hbar \) , which are placed in between the two fixed imaginary charges arising due to the classical turning points of the potential. The interaction potential between n unit moving imaginary charges \(i\hbar \) is given by the logarithm of the wave function. For an exactly solvable potential, this system attains stable equilibrium position at the zeros of the orthogonal polynomials depending upon the interval of the classical turning points.     

Simultaneous Quantitation of Piperine and Piperlongumine in the Fruit of Piper longum Linn. by Validated High-Performance Thin-Layer Chromatography—Densitometric Method

JPC – Journal of Planar Chromatography – Modern TLC - The fruit of Piper longum Linn. (family: Piperaceae), known as pippali in India, is a reputed drug of Ayurveda (the Indian system...     

Binder melt: Quantification using SEM/EDS and its effects on composite solid propellant combustion

The present study reports the development of a novel technique to quantify binder melt on the surface of the propellant. Non-aluminized AP-HTPB propellants of 86% particulate loading are used to illustrate the technique. Elemental maps of unburnt and extinguished propellant surface are obtained using EDS (Energy Dispersive Spectroscopy). Overlap between the elements is identified and the elemental maps are processed to calculate AP and binder area exposed in unburnt and extinguished samples. The AP area exposed is found to be around 72.3% and 63.3% for unburnt and extinguished samples, respectively, indicating a reduction in AP exposed area with extinguished samples. This has been attributed to the binder melt discussed in literature but never quantified. Simulations have been carried out to analyze and understand the effects of this binder melt. A random packing algorithm is used to simulate propellant packs. Also, a methodology to account for binder melt layer is introduced and is used to capture AP exposed areas. Effect of binder melt in propellants with different solid loading and varying particle size is discussed. It is shown that fine AP particles are more prone to being covered by binder melt than the coarse AP particles. A possible explanation to the behavior of plateau burning propellants observed in literature has been provided through this analysis.     

How do ring currents affect (1)h NMR chemical shifts?

Conventional explanations of proton NMR chemical shifts need fundamental revisions. Ab initio (IGLO) analyses reveal that the downfield delta (1)H of benzene is not due to deshielding ring current effects; the shielding is less than the pi contribution to vinyl delta (1)Hs. Enhanced deshielding sigma CC influences are responsible for the more downfield delta (1)Hs of the inner protons of naphthalene and anthracene. Double pi effects shield ethynyl Hs; there is no evidence for a special "ring current influence."     

Synthesis and reactions of fluoroaryl substituted 2-amino-3-cyanopyrroles and pyrrolo[2,3-d]pyrimidines

Some fluoroaryl substituted 2-amino-3-cyanopyrroles 2 were synthesized from the reaction between (2-bromo-1-arylalkylidene)propanedinitriles 1 and fluoroaryl substituted aromatic amines under Gewald reaction condition, which on reaction with formamide and formic acid gave 4-aminopyrrolo[2,3-d]pyrimidines 3 and pyrrolo[2,3-d]-pyrimidin-4(3H)-ones 4 respectively. 4-Chloropyrrolo[2,3-d]pyrimidines 5 were prepared by chlorination of 4 with phosphorus oxychloride, which on hydrazinolysis provided 4-hydrazinopyrrolo[2–3-d]pyrirnidines 6 .     

Sorption of plutonium from aqueous medium containing oxalate using zero-valent iron nano particles

Journal of Radioanalytical and Nuclear Chemistry - This paper describes the sorption of plutonium from aqueous medium containing oxalate ions using zero-valent iron nano particles as sorbent. The...     

Selenoglycosides in silico: ab initio-derived reparameterization of MM4, conformational analysis using histo-blood group ABH antigens and lectin docking as indication for potential of bioactivity

The identification of glycan epitopes such as the histo-blood group ABH determinants as docking sites for bacterial/viral infections and signals in growth regulation fuels the interest to develop non-hydrolysable mimetics for therapeutic applications. Inevitably, the required substitution of the linkage oxygen atom will alter the derivative’s topology. Our study addresses the question of the impact of substitution of oxygen by selenium. In order to characterize spatial parameters and flexibility of selenoglycosides, we first performed ab initio calculations on model compounds to refine the MM4 force field. The following application of the resulting MM4R version appears to reduce the difference to ab initio data when compared to using the MM4 estimator. Systematic conformational searches on the derivatives of histo-blood group ABH antigens revealed increased flexibility with acquisition of additional low-energy conformer(s), akin to the behavior of S-glycosides. Docking analysis using the Glide program for eight test cases indicated potential for bioactivity, giving further experimental investigation a clear direction to testing Se-glycosides as lectin ligands.