Effect of Water-Mediated Arylation Time on the Properties of Soy Protein Films

In situ and dip coating methods were used to prepare arylated soy protein films designated as ISP and DSP, respectively. ISP and DSP protein films were arylated with 2,2-diphenyl-2-hydroxyethanoic acid, in the presence of water, at different time intervals to impart the hydrophobicity in the protein films. DSP and ISP series films suffered a dramatic loss of mechanical properties with the increase in arylation time. Morphological characterization of the soy protein films arylated at different time intervals was done by scanning electron microscopy. It was observed that the increase in arylation time leads to the clustering of the hydrophobic units, through hydrophobic interactions, resulting in the hydrophobic collapse. Hydrophobic collapse in the arylated protein films showed significant decrease in the mechanical properties of the protein films. However, the water uptake of these protein films was independent of the arylation time. The immediate implications of these experimental results are related to the promising use of water-mediated arylated soy proteins as films and composites

Water-Induced Hydrophobicity of Soy Protein Materials Containing 2,2-Diphenyl-2-hydroxyethanoic Acid

Biodegradable soy protein isolate (SPI), containing 2,2-diphenyl-2-hydroxyethanoic acid, films (SB) were successfully prepared with bis-(2-hydroxyethyl)sulfide as a plasticizer by compression molding at 155 °C and 15 MPa. By immersing the SB in distilled water for 26 h, we prepared the films (coded as SB-WM) having good water resistance. The films were characterized by Fourier transform infrared spectroscopy, scanning electron microscopy, thermogravimetric analysis, dynamic mechanical thermal analysis, and tensile testing to evaluate their structure and properties. Moreover, the surface of the SB-WM films was analyzed by X-ray photoelectron spectroscopy and contact angle measurement. SB-WM films exhibited significantly higher contact angle than SB. The results revealed that a lotus-like nanoscale structure was created in SB-WM films, with increased hydrophobicity, through the process of the solvent-induced microphase separation during the immersion in water. More stable compound diphenylhydroxymethane could form from 2,2-diphenyl-2-hydroxyethanoic acid of SB in water, leading to the hydrophobicity of the SB-WM materials. A “green” and easy method for fabricating hydrophobic materials from soy protein has been provided in this work

Electrochemical Generation of a Nonstabilized Azomethine Ylide: Access to Substituted <i>N</i>‑Heterocycles

Azomethine ylides are fascinating 1,3-dipoles for [3 + 2] cycloaddition reactions toward the construction of N-heterocycles. Herein, an efficient and environmentally benign electrochemical approach for the generation of a nonstabilized azomethine ylide has been established under metal-free and external oxidant-free conditions. The resulting 1,3-dipole undergoes a [3 + 2] cycloaddition reaction with olefins. This electrosynthetic methodology indulges a straightforward and facile approach for the construction of substituted pyrrolidines

Stereoselective Synthesis of Conjugated Fluoro Enynes

Metalation–electrophilic fluorination of TMS- and TIPS-protected 1,3-benzothiazol-2-yl (BT) propargyl sulfones gave corresponding BT fluoropropargyl sulfones, Julia–Kocienski reagents for the synthesis of fluoro enynes. Both reagents reacted with aldehydes under mild DBU- or LHMDS-mediated conditions, giving high yields of conjugated fluoro enynes with E-stereoselectivity. In comparison to DBU-mediated reactions, stereoselectivity was higher in low-temperature LHMDS-mediated reactions. Two ketones were shown to react as well, using LHMDS as base. In situ removal of the TMS group gave terminal conjugated 2-fluoro 1,3-enynes. Synthetic utility of the fluoro enynes was demonstrated by conversion to internal alkynes and to stereoisomeric fluoro dienes via Sonogashira and Heck couplings

Stereoselective Synthesis of Conjugated Fluoro Enynes

Metalation–electrophilic fluorination of TMS- and TIPS-protected 1,3-benzothiazol-2-yl (BT) propargyl sulfones gave corresponding BT fluoropropargyl sulfones, Julia–Kocienski reagents for the synthesis of fluoro enynes. Both reagents reacted with aldehydes under mild DBU- or LHMDS-mediated conditions, giving high yields of conjugated fluoro enynes with E-stereoselectivity. In comparison to DBU-mediated reactions, stereoselectivity was higher in low-temperature LHMDS-mediated reactions. Two ketones were shown to react as well, using LHMDS as base. In situ removal of the TMS group gave terminal conjugated 2-fluoro 1,3-enynes. Synthetic utility of the fluoro enynes was demonstrated by conversion to internal alkynes and to stereoisomeric fluoro dienes via Sonogashira and Heck couplings

<i>In</i><i>silico</i> drug designing for COVID-19: an approach of high-throughput virtual screening, molecular, and essential dynamics simulations

Severe acute respiratory syndrome-coronavirus2 (SARS-CoV2), a new coronavirus has emerged in Wuhan city of China, December 2019 causing pneumonia named Coronavirus disease-19 (COVID-19), which has spread to the entire world. By January 2021, number of confirmed cumulative cases crossed ∼104 million worldwide. Till date, no effective treatment or drug is available for this virus. Availability of X-ray structures of SARS-CoV2 main protease (Mpro) provides the potential opportunity for structure-based drug designing. Here, we have made an attempt to do computational drug design by targeting main protease of SARS-CoV2. High-throughput virtual screening of million molecules and natural compounds databases were performed followed by docking. After that, the protein-ligand complexes were optimized and rescoring of binding energies were accomplished through molecular dynamics simulation and Molecular mechanics Poisson Boltzmann surface area approaches, respectively. In addition, conformational effect of various ligands on protein was also examined through essential dynamics simulation. Three compounds namely ZINC14732869, ZINC19774413, and ZINC19774479 were finally filtered that displayed better binding affinities than N3 (known) inhibitor and formed conformationally stable complexes. Hence, the current study features the potential novel inhibitors against main protease of SARS-CoV2 which might provide an effective therapeutic strategy against COVID-19. Communicated by Ramaswamy H. Sarma</p

Artificial neural networks for the wavelet analysis of Lane-Emden equations: exploration of astrophysical enigma

The equations of Lane-Emden (LE) can be visualized in various phenomena of astrophysics, fluid mechanics, polymer science and material science, thus the main concern of the present study is to put a novel effort to resolve these equations by utilizing the artificial neural networking approach incorporation with Vieta-Lucas wavelets called as VLW-ANN method. This unique combination of neural networking and Vieta-Lucas wavelets has been prepared to reduce the computational challenges as well as to overcome the obstacles while dealing with singularity. Many examples of the LE variety are solved by this approach. The effectiveness, accuracy and simplicity of the VLW-ANN scheme are demonstrated by a comparative study between the VLW-ANN results and existing results. Additionally, the results are shown in tables and figures, which give a more favorable impression of the scheme’s dependability. VLW-ANN scheme will provide interesting results for other non-linear models.</p

A novel identification approach for discovery of 5-HydroxyTriptamine 2A antagonists: combination of 2D/3D similarity screening, molecular docking and molecular dynamics

<p>5-HydroxyTriptamine 2A antagonists are potential targets for treatment of various cerebrovascular and cardiovascular disorders. In this study, we have developed and performed a unique screening pipeline for filtering ZINC database compounds on the basis of similarities to known antagonists to determine novel small molecule antagonists of 5-HydroxyTriptamine 2A. The screening pipeline is based on 2D similarity, 3D dissimilarity and a combination of 2D/3D similarity. The shortlisted compounds were docked to a 5-HydroxyTriptamine 2A homology-based model, and complexes with low binding energies (287 complexes) were selected for molecular dynamics (MD) simulations in a lipid bilayer. The MD simulations of the shortlisted compounds in complex with 5-HydroxyTriptamine 2A confirmed the stability of the complexes and revealed novel interaction insights. The receptor residues S239, N343, S242, S159, Y370 and D155 predominantly participate in hydrogen bonding. <i>π</i>–<i>π</i> stacking is observed in F339, F340, F234, W151 and W336, whereas hydrophobic interactions are observed amongst V156, F339, F234, V362, V366, F340, V235, I152 and W151. The known and potential antagonists shortlisted by us have similar overlapping molecular interaction patterns. The 287 potential 5-HydroxyTriptamine 2A antagonists may be experimentally verified.</p

Effect of shade level and mulch type on growth, yield and essential oil composition of damask rose (<i>Rosa damascena</i> Mill.) under mid hill conditions of Western Himalayas - Fig 3

Loading plot of principal component analysis (A) loading plot PC-1 (B) loading plot PC-2.</p