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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Evolutionary Development and Structural Diversity of Natural Antimicrobial Peptides,Peptidometics, and Cationic Amphiphiles Based on Amino Acids

Russian Journal of General Chemistry - The review article traces the main trends of the synthetic approach to the solution of the problem of overcoming the resistance of pathogenic bacterial...     

Optimization of Transducer Location for Novel Non-Intrusive Methodologies of Diagnosis in Diesel Engines

The health monitoring has been studied to ensure integrity of design of engine structure by detection, quantification, and prediction of damages. Early detection of faults may allow the downtime of maintenance to be rescheduled, thus preventing sudden shutdown of machines. In cylinder pressure developed, vibrations and noise emissions data provide a rich source of information about condition of engines. Monitoring of vibrations and noise emissions are novel non-intrusive methodologies for which positioning of various transducers are important issue. The presented work shows applicability of these diagnosis methodologies adopted in case of diesel engines. The effects of changing various fuel injection parameters was analyzed. Scope of using non-intrusive technique has been analyzed by changing locations of microphone. Novelty of this worklies in exploring signal processing methods for various locations around the engine test set up. Various frequency ranges of contributing noise and vibration sources were identified. Time-Frequency analysis showed the onset of various cyclic. Based on the identification of various frequency bands, it is possible to device suitable filters in order to extract more information.     

Study of the charge-exchange reactions\pi ^ - p \to (\pi ^0 ,\eta ,\eta \prime )n at 63 GeV

Muon electron pairs were detected in an Al multiplate spark chamber, exposed to a neutrino beam from the CERN PS. The leptons were not accompanied by other particles, except occasionally by protons. The background came mainly from muon associated π⁰ production, with one decay gamma lost. It was determined empirically, together with the small contribution from υ _e reactions. For electron energies above 2 GeV the background is 5.7±1.5 events, whereas 18 (μe)-candidates have been observed. Hence the effect is established, with a rate of about 10^?4 as compared to the muonic reactions above 3 GeV. Charm creation as the origin of this (μe)-production process is excluded; heavy neutral lepton production does not fit the kinematics observed. Instead the events are compatible with the two-body decay of an object with variable invariant mass of order 1 GeV, possibly resulting from axion interactions.     

Maximizing a Linear Fractional Function on a Pareto Efficient Frontier

We consider the problem of maximizing a linear fractional function on the Pareto efficient frontier of two other linear fractional functions. We present a finite pivoting-type algorithm that solves the maximization problem while computing simultaneously the efficient frontier. Application to multistage efficiency analysis is discussed. An example demonstrating the computational procedure is included.     

Angular dependent rayleigh scattering of Mössbauer radiation on proteins

RSMR experiments with⁵⁷Fe radiation were performed on myoglobin. An areasensitive detector was employed for simultaneous angular dependent collection of the scattered quanta up to a maximum angle 2θ of 17‡. Experimental data of polycrystalline and lyophilized myoglobin are compared with computer calculations of the scattering which are based on the atomic coordinates determined by X-ray structure analysis. Special attention has been paid to the influence of coherence effects from collectively moving parts of the protein. A simple model is introduced in order to take into account these segmental motions. Our first results indicate that the sizes of collectively moving segments are comparable with spheres of about 6 å in diameter in dry myoglobin. In myoglobin crystals, where the molecules are surrounded by large hydration shells, the movements appear to be correlated in segments with sizes comparable to helices.