Reductive Amination of Carbonyl Compounds over a Ni2P/SiO2 Catalyst in a Flow Mode

Kinetics and Catalysis - The catalytic properties of a nickel phosphide catalyst supported on silica gel in the reductive amination of carbonyl compounds were studied in a flow reactor using...     

A Novel Biaryl Derivative from Hydrangea chinensis

Chemistry of Natural Compounds - A novel bibenzyl derivative, hydrangchinenin (1), was isolated from the stems of Hydrangea chinensis Maxim. (Hydrangeaceae). Its structure was determined on the...     

Synthesis and Structure of a New Ruthenium(II) Clathrochelate and the Use of a Highly Porous Ceramic Material with an Immobilized Complex in the Oxidative Conversion of Methane

Kinetics and Catalysis - A new ruthenium(II) cage complex with polar terminal groups in the apical substituents has been synthesized; the molecular design of the complex contributes to the...     

A control-theoretic perspective on optimal high-order optimization

Mathematical Programming - We provide a control-theoretic perspective on optimal tensor algorithms for minimizing a convex function in a finite-dimensional Euclidean space. Given a function...     

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...     

Furan Analog of the Alkaloid Dubiamine Based on 5-Hydroxymethylfurfurol

Chemistry of Natural Compounds -     

Polyprenols from Ficus carica Leaves and their Biological Activity

Chemistry of Natural Compounds -     

A FLATTENED OCTAHEDRON – THE METAL ENVIRONMENT IN COMPLEXES WITH PYRROLYL-SUBSTITUTED NITROXIDE DIRADICALS

Journal of Structural Chemistry - The structures of Ni(II), Cu(II), and Zn(II) complexes with anions of 2,5-pyrrolyl-disubstituted nitronyl nitroxide (L1) and iminonitroxide (L2) diradicals (HL1 is...     

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.

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