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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Height in splittings of relatively hyperbolic groups

Geometriae Dedicata - Given a finite graph of relatively hyperbolic groups with its fundamental group relatively hyperbolic and edge groups quasi-isometrically embedded and relatively quasiconvex...     

Equivariant Spectral Triples on the Quantum SU(2) Group

We characterize all equivariant odd spectral triples for the quantum SU(2) group acting on its L ₂-space and having a nontrivial Chern character. It is shown that the dimension of an equivariant spectral triple is at least three, and given any element of the K-homology group of SU_q(2), there is an equivariant odd spectral triple of dimension 3 inducing that element. The method employed to get equivariant spectral triples in the quantum case is then used for classical SU(2), and we prove that for p < 4, there does not exist any equivariant spectral triple with nontrivial K-homology class and dimension p acting on the L ₂-space.The first author would like to acknowledge support from the National Board of Higher Mathematics, India.     

Use of ultrafine-dispersed nanodiamond for selective deposition of boron-doped diamond films

A suspension of ultrafine-dispersed nanodiamond was used for introducing (in particular, selectively) high-density centers of diamond nucleation on various substrates. High-quality doped diamond films to be used as electrochemistry electrodes were deposited from the gas phase in a microwave discharge on certain substrates treated using ultrafine-dispersed nanodiamond. A uniform distribution of nucleation centers with concentrations greater than 10¹⁰ cm^-2 on silicon substrates was obtained. Electrochemical current-potential curves were measured for continuous films. Diamond meshes of different transparency were grown using selective nucleation. Successful production of high-quality doped diamond meshes gives grounds to consider them the most promising electrodes for use in electrochemistry.     

Microstructure and mechanical characteristics of nanodiamond-SiC compacts

Superhard nanodiamond-SiC ceramics are prepared by infiltrating liquid Si into porous nanodiamond compacts under pressure. Synthesized samples are 2.2 mm thick and 3–4 mm in diameter. The effect of particle size of dynamically synthesized nanodiamond powders on silicon infiltration and SiC phase formation is studied. It is established that silicon does not penetrate into the pores of nanodiamond powders if the original particle size is smaller than 0.5–1.0 μm. The critical pore size for infiltration is 100–200 nm. A study of the microstructure of the samples showed the presence of the nanometer-and submicron-scale SiC phase. The ultrasound velocities are measured in the prepared compacts, and the elastic moduli are calculated. __________ Translated from Fizika Tverdogo Tela, Vol. 46, No. 4, 2004, pp. 734–736. Original Russian Text Copyright ? 2004 by Ekimov, Gromnitskaya, Mazalov, Pal’, Pichugin, Gierlotka, Palosz, Kozubowski.     

Low-temperature specific heat of crystalline and amorphous Eu2(MoO4)3

The specific heat C _total of crystalline and amorphous Eu₂(MoO₄)₃ is measured in the temperature interval 4.5–30 K. The amorphous state is obtained by applying pressure ∼7 GPa at room temperature. It is found that the specific heat of the crystal at T⩽7.5 K is described by a cubic function of temperature, while the specific heat of the amorphous sample has a strongly non-Debye character in the entire experimental temperature interval. The curve of C _total for amorphous europium molybdate is analyzed in a model of soft atomic potentials, and it is shown that it agrees well with universal low-temperature anomalies of the specific heat of classical glasses obtained by quenching from the liquid. Pis’ma Zh. éksp. Teor. Fiz. 68, No. 8, 623–627 (25 October 1998)     

Study of the peak effect phenomenon in single crystals of 2H-NbSe2

The weakly pinned single crystals of the hexagonal 2H-NbSe₂ compound have emerged as prototypes for determining and characterizing the phase boundaries of the possible order-disorder transformations in the vortex matter. We present here a status report based on the ac and dc magnetization measurements of the peak effect phenomenon in three crystals of 2H-NbSe₂, in which the critical current densities vary over two orders of magnitude. We sketch the generic vortex phase diagram of a weakly pinned superconductor, which also utilizes theoretical proposals. We also establish the connection between the metastability effects and pinning.     

Regular trends in distribution of substituted benzoic acids between organic solvents and water

The influence of physicochemical properties of organic solvents on the distribution constants of aromatic carboxylic acids between the organic and aqueous phases was examined.     

Computing strategies for achieving acceptability: A Monte Carlo approach

We consider a trader who wants to direct his or her portfolio towards a set of acceptable wealths given by a convex risk measure. We propose a Monte Carlo algorithm, whose inputs are the joint law of stock prices and the convex risk measure, and whose outputs are the numerical values of initial capital requirement and the functional form of a trading strategy for achieving acceptability. We also prove optimality of the capital obtained. Explicit theoretical evaluations of hedging strategies are extremely difficult, and we avoid the problem by resorting to such computational methods. The main idea is to utilize the finite Vapnik–C?ervonenkis dimension of a class of possible strategies.