A DMI Guide to Magnets Micro-World

Journal of Experimental and Theoretical Physics - Dzyaloshinskii–Moriya interaction, DMI in short, represents an antisymmetric type of magnetic interactions that favor orthogonal orientation...     

Synthesis and Biological Activity of New Aminophosphabetaines

Russian Journal of General Chemistry - Aminophosphabetaines, i.e., isobutyl {[alkyl(dimethyl)ammonio]methyl}phosphonates with higher alkyl substituents at the nitrogen atom, were obtained by a...     

Mechanochemical Synthesis of Layered Double Hydroxides as a Promising Method for the Preparation of Adsorbents and Catalysts

Kinetics and Catalysis - The results of studies in the field of synthesis and characterization of layered double hydroxides (LDHs) obtained using solid-phase reactions are summarized. The effect of...     

The Effect of Carbon Fibers Modification on the Mechanical Properties of Polyamide Composites for Automobile Applications

Mechanics of Composite Materials - Carbon fiber (CF)/ polyamide (PA6) composites are one of the most promising thermoplastic materials for automobile applications. However, the interfacial...     

Identification of phytocompounds from Houttuynia cordata Thunb. as potential inhibitors for SARS-CoV-2 replication proteins through GC–MS/LC–MS characterization,molecular docking and molecular dynamics simulation

The COVID-19 pandemic caused by Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is a massive viral disease outbreak of international concerns. The present study is mainly intended to identify the bioactive phytocompounds from traditional antiviral herb Houttuynia cordata Thunb. as potential inhibitors for three main replication proteins of SARS-CoV-2, namely Main protease (Mpro), Papain-Like protease (PLpro) and ADP ribose phosphatase (ADRP) which control the replication process. A total of 177 phytocompounds were characterized from H. cordata using GC–MS/LC–MS and they were docked against three SARS-CoV-2 proteins (receptors), namely Mpro, PLpro and ADRP using Epic, LigPrep and Glide module of Schrödinger suite 2020-3. During docking studies, phytocompounds (ligand) 6-Hydroxyondansetron (A104) have demonstrated strong binding affinity toward receptors Mpro (PDB ID 6LU7) and PLpro (PDB ID 7JRN) with G-score of???7.274 and???5.672, respectively, while Quercitrin (A166) also showed strong binding affinity toward ADRP (PDB ID 6W02) with G-score -6.788. Molecular Dynamics Simulation (MDS) performed using Desmond module of Schrödinger suite 2020–3 has demonstrated better stability in the ligand–receptor complexes A104-6LU7 and A166-6W02 within 100 ns than the A104-7JRN complex. The ADME-Tox study performed using SwissADMEserver for pharmacokinetics of the selected phytocompounds 6-Hydroxyondansetron (A104) and Quercitrin (A166) demonstrated that 6-Hydroxyondansetron passes all the required drug discovery rules which can potentially inhibit Mpro and PLpro of SARS-CoV-2 without causing toxicity while Quercitrin demonstrated less drug-like properties but also demonstrated as potential inhibitor for ADRP. Present findings confer opportunities for 6-Hydroxyondansetron and Quercitrin to be developed as new therapeutic drug against COVID-19.

Graphic abstract

     

Synthesis and Properties of Magnetically Susceptible Porous Carbon Materials Based on Hydrolysis Lignin Modified with ZnCl2 and FeCl3

Russian Journal of Applied Chemistry - A method for the disposal of hydrolysis lignin waste based on its modification with ZnCl2 and FeCl3 and subsequent carbonization at 800°C was proposed....     

Invariant Spaces of Entire Functions

Mathematical Notes - Subspaces of the space of analytic functions on a convex domain in the complex plane that are invariant with respect to the differentiation operator are studied. The problem of...     

Estimation of the Sorption Activity of Silver Nanoparticles on Biodegradable Fibers of Natural and Artificial Origin

Russian Physics Journal - The specific features of the sorption activity of silver nanoparticles (AgNPs) on biodegradable polymers of natural (collagen) and artificial (polyamide 6.6) origin have...     

Modeling the motion of a bright spot in jets from black holes M87* and SgrA*

General Relativity and Gravitation - In previous work, we established theoretical results concerning the effect of matter shells surrounding a gravitational wave (GW) source, and we now apply these...     

Modeling of Hysteretic Behavior of Soil–Water Retention Curves Using an Original Pore Network Model

Soil–water retention curve (SRWC), also called soil moisture characteristic, is used for simulation models of soil water storage or soil aggregate stability. The present study addresses the modeling of SRWC with particular attention paid to hysteresis effects of water filling and draining the pores attributed to ink-bottle effects. For that purpose, an idealized pore size distribution previously developed for predicting water sorption isotherms on cementitious materials, and which can consider the double porosity structure of soils, is used. The input data of the model are assessed only from mercury intrusion porosimetry tests (MIP) and from grain size distribution (GSD). The hysteretic behavior of SRWC is reproduced in a satisfactory way. The model can also predict the specific surface area.