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...     

Experimental investigation for stability and surface properties of TiO2 and Al2O3 water-based nanofluids

Journal of Thermal Analysis and Calorimetry - Nanofluids have gained recent attention because of their potential applications in diverse engineering fields like enhancing thermal transport,...     

Simulation model for shapiro time delay and light deflection experiments

The time delay experiment proposed by I.I. Shapiro in 1964 and conducted in the seventies was the most precise experiment of general relativity until that time. Further experimentation has improved the accuracy level of both the time delay and the light deflection experiments. A simulation model is proposed that involves only a simple mass and time transformation factor involving velocity of light. The light deflection and the time delay experiments are numerically simulated using this model that does not use the general relativistic equations. The computed values presented in this paper compare well with recent levels of accuracy of their respective experimental results.     

On a question of Gross

Using the notion of weighted sharing of sets we prove two uniqueness theorems which improve the results proved by Fang and Qiu [H. Qiu, M. Fang, A unicity theorem for meromorphic functions, Bull. Malaysian Math. Sci. Soc. 25 (2002) 31-38], Lahiri and Banerjee [I. Lahiri, A. Banerjee, Uniqueness of meromorphic functions with deficient poles, Kyungpook Math. J. 44 (2004) 575-584] and Yi and Lin [H.X. Yi, W.C. Lin, Uniqueness theorems concerning a question of Gross, Proc. Japan Acad. Ser. A 80 (2004) 136-140] and thus provide an answer to the question of Gross [F. Gross, Factorization of meromorphic functions and some open problems, in: Proc. Conf. Univ. Kentucky, Lexington, KY, 1976, in: Lecture Notes in Math., vol. 599, Springer, Berlin, 1977, pp. 51-69], under a weaker hypothesis.     

Working group report: Neutrino and astroparticle physics

This is the report of neutrino and astroparticle physics working group at WHEPP-7. Discussions and work on CP violation in long baseline neutrino experiments, ultra high energy neutrinos, supernova neutrinos and water Cerenkov detectors are discussed.     

An integrated approach to the complete chemical analysis of magnesium or sodium diuranate (yellow cake) sample

A procedure for the complete chemical analysis of magnesium or sodium diuranate (yellow cake) sample is reported. Uranium is determined gravimetrically after peroxide precipitation. Optimum parameters, such as pH, quantity of hydrogen peroxide, volume of sample, temperature and complexing agent for quantitave precipitation of uranium, and effective separation of other elements were studied. Aluminum, Ca, Cd, Co, Cr, Cu, Fe, K, Mg, Mn, Na, Ni, Pb, and Zn were determined by flame atomic absorption spectrometer and B, Mo, SO₄, REEs and Y by inductively coupled plasma atomic emission spectrometer in the filtrates of hydroxide and peroxide precipitation separation. The proposed method is accurate and the precision is characterized by an RSD of ~0.2% for U; 2 to 6% for Mg, Na, K, Ca, Fe, SiO₂, Al, Cd, Co, Cr, Fe, Mn, Ni, Pb, and Zn and 3 to7% for REEs, Y, Mo and B     

Chemical reaction studies in CH4/Ar and CH4/N2 gas mixtures of a dielectric barrier discharge

Chemical reactions in a dielectric barrier discharge at medium pressure of 250-300 mbar have been studied in CH(4)/Ar and CH(4)/N(2) gas mixtures by means of mass spectrometry. The main reaction scheme is production of H(2) by fragmentation of CH(4), but also production of higher order hydrocarbon molecules such as C(n)H(m) with n up to 9 including formation of different functional CN groups is observed. Formation of C(2)H(2), C(2)H(4), and C(2)H(6) molecules has been investigated in some detail. Significant differences are noted in comparison to a theoretical estimate.