Amino-Acid-Conjugated Natural Compounds: Aims,Designs and Results

Protein is one of the essential macronutrients required by all living things. The breakdown of protein produces monomers known as amino acids. The concept of conjugating natural compounds with amino acids for therapeutic applications emerged from the fact that amino acids are important building blocks of life and are abundantly available; thus, a greater shift can result in structural modification, since amino acids contain a variety of sidechains. This review discusses the data available on amino acid–natural compound conjugates that were reported with respect to their backgrounds, the synthetic approach and their bioactivity. Several amino acid–natural compound conjugates have shown enhanced pharmacokinetic characteristics, including absorption and distribution properties, reduced toxicity and increased physiological effects. This approach could offer a potentially effective system of drug discovery that can enable the development of pharmacologically active and pharmacokinetically acceptable molecules.     

Computational Bioprospecting Guggulsterone against ADP Ribose Phosphatase of SARS-CoV-2

Coronavirus Disease-2019 (COVID-19) is a highly contagious disease caused by Severe Acute Respiratory Syndrome-Coronavirus-2 (SARS-CoV-2). The World Health Organization (WHO) classified the disease a as global public health hazard on 11 March 2020. Currently, there are no adequate measures to combat viral infections, including COVID-19, and the medication guidelines for the management of COVID-19 are dependent on previous findings from SARS-CoV and MERS-CoV research. Natural products have achieved widespread acceptance around the world as a means of enhancing healthcare and disease prevention. Plants are a potential source of antiviral factors such as flavonoids, phenolic acids, terpenoids, and others. Some of these agents exhibit a broad spectrum of antiviral activity. This study aimed to screen herbal leads for possible inhibitors of the SARS-CoV-2 ADP Ribose Phosphatase enzyme (ARP). Guggulsterone was found to be highly stabilized within the active site of the viral ARP enzyme by molecular dynamic simulation with very little fluctuation throughout the simulation timeframe of 100 ns. Thus, guggulsterone can be further used to develop a safe and competent medication for evolving therapy against SARS-CoV-2 in post-preclinical and clinical trials.     

Zone center frequencies of the orthorhombic NdMnO3 perovskite

A short range force constant model has been applied for the first time to investigate the phonons in NdMnO₃ perovskite in the orthorhombic phase. The calculations with nine stretching and eight bending force constants provide good agreement for the observed Raman frequencies. The infrared frequencies have been assigned for the first time.     

On the dipole moments and first-order hyperpolarizability of N,N-bis(4-bromobutyl)-4-nitrobenzenamine

The nonlinear optical molecule N,N-bis(4-bromobutyl)-4-nitrobenzenamine was synthesized. The ground state dipole moment was determined by the Debye-Guggenheim method. A solvent mixture of acetonitrile and toluene was used for the solvatochromic determination of the excited state dipole moment. Excited state has a high value for the dipole moment which indicated a higher degree of charge transfer from the donor to the acceptor moiety on excitation by light. The first hyperpolarizability (beta(ijk)) of the molecule was evaluated assuming the two level model of the first hyperpolarizability.     

A comparative study of gamma-ray interaction and absorption in some building materials using Zeff-toolkit

The gamma-ray shielding behaviour of a material can be investigated by determining its various interaction and energy-absorption parameters (such as mass attenuation coefficients, mass energy absorption coefficients, and corresponding effective atomic numbers and electron densities). Literature review indicates that the effective atomic number (Z_eff) has been used as extensive parameters for evaluating the effects and defect in the chosen materials caused by ionising radiations (X-rays and gamma-rays). A computer program (Z_eff-toolkit) has been designed for obtaining the mean value of effective atomic number calculated by three different methods. A good agreement between the results obtained with Z_eff-toolkit, Auto_Z_eff software and experimentally measured values of Z_eff has been observed. Although the Z_eff-toolkit is capable of computing effective atomic numbers for both photon interaction (Z_eff,PI) and energy absorption (Z_eff,En) using three methods in each. No similar computer program is available in the literature which simultaneously computes these parameters simultaneously. The computed parameters have been compared and correlated in the wide energy range (0.001–20?MeV) for 10 commonly used building materials. The prominent variations in these parameters with gamma-ray photon energy have been observed due to the dominance of various absorption and scattering phenomena. The mean values of two effective atomic numbers (Z_eff,PI and Z_eff,En) are equivalent at energies below 0.002?MeV and above 0.3?MeV, indicating the dominance of gamma-ray absorption (photoelectric and pair production) over scattering (Compton) at these energies. Conversely in the energy range 0.002–0.3?MeV, the Compton scattering of gamma-rays dominates the absorption. From the 10 chosen samples of building materials, 2 soils showed better shielding behaviour than did other 8 materials.     

Phase switching in Hindmarsh-Rose relay neurons

A system of Hindmarsh-Rose relay neurons with time delay coupling is considered in which the relay (central) neuron has an additional feedback term that represents the interaction activity with a local environment. The strength of environmental coupling with the central neuron plays an important role in inducing synchronization and de-synchronization between the outer neurons. The strength of feedback developed from the environmental coupling has created a gradual quenching in the oscillations of the central neuron. At a higher feedback coupling strength, oscillation of the central neuron is suppressed drastically and a transition from a regime of synchronization to out-of-phase synchronization take place between the oscillations of the two outer neurons.     

Thermodynamic and acoustical properties of mixtures <Emphasis Type="Italic">p</Emphasis>-anisaldehyde—alkanols (C<Subscript>1</Subscript>–C<Subscript>4</Subscript>)—2-methyl-1-propanol at 303.15 K

The density, viscosity and speed of sound of pure p-anisaldehyde and some alkanols, for example, methanol, ethanol, propan-1-ol, propan-2-ol, butan-1-ol, butan-2-ol, 2-methylpropan-1-ol, and the binary mixtures of p-anisaldehyde with these alkanols were measured over the entire composition range at 303.15 K. From the experimental data, various thermodynamic parameters such as excess molar volume (V^E), excess Gibbs free energy of activation (ΔG*^E), and deviation parameters like viscosity (Δη), speed of sound (Δu), isentropic compressibility (Δκ_s), are calculated. The excess as well as deviation parameters are fitted to Redlich—Kister equation. Additionally, the viscosity data for the systems has been used to correlate the application of empirical relation given by Grunberg and Nissan, Katti and Chaudhari, and Hind et al. The results are discussed in terms of specific interactions present in the mixtures.     

Volumetric and compressibility studies for (L-arginine + D-maltose monohydrate + water) system in the temperature range of (298.15 to 308.15) K

The density and speed of sound of L-arginine (0.025–0.2 mol kg^?1) in aqueous + D-maltose (0–6 mass% of maltose in water) were obtained at temperatures of (298.15, 303.15 and 308.15) K. The apparent molar volume, limiting apparent molar volume, transfer volume, as well as apparent molar compressibility, limiting apparent molar compressibility, transfer compressibility, pair and triple interaction coefficients, partial molar expansibilities, coefficient of thermal expansion and also the hydration number, were calculated using the experimental density and speed of sound values. The results have been discussed in terms of solute–solute and solute–solvent interactions in these systems. Solute–solvent (hydrophilic–ionic group and hydrophilic–hydrophilic group) interactions were found to be dominating over solute–solute (hydrophobic–hydrophilic group) interactions in the solution, which increases with increase in maltose concentration.