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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Mesoscopic Modeling of Capillarity-Induced Two-Phase Transport in a Microfluidic Porous Structure

Mesoscopic modeling at the pore scale offers great promise in exploring the underlying structure transport performance of flow through porous media. The present work studies the fluid flow subjected to capillarity-induced resonance in porous media characterized by different porous structure and wettability. The effects of porosity and wettability on the displacement behavior of the fluid flow through porous media are discussed. The results are presented in the form of temporal evolution of percentage saturation and displacement of the fluid front through porous media. The present study reveals that the vibration in the form of acoustic excitation could be significant in the mobilization of fluid through the porous media. The dependence of displacement of the fluid on physicochemical parameters like wettability of the surface, frequency along with the porosity is analyzed. It was observed that the mean displacement of the fluid is more in the case of invading fluid with wetting phase where the driving force strength is not so dominant.     

Fatigue life enhancement by irradiation of 12Cr1MoV steel with a Zr<Superscript>+</Superscript> ion beam. Mesoscale deformation and fracture

The structure and properties of 12Cr1MoV steel irradiated with a zirconium ion beam were studied by optical microscopy, scanning electron microscopy, and micro- and nanoindentation. It is shown that the modification covers the entire cross-section of the irradiated specimens to a depth of 1 mm. The data on irradiation-induced structural changes are used to interpret the changes in mechanical properties of the irradiated specimens under static and cyclic loading. Particular attention is given to analysis of strain estimation by the digital image correlation method.     

Microtextures Induced by Nanosecond Laser on Ni–Co Alloy Coatings

Ni–Co alloys have a wide range of applications in various fields owning to their excellent physical, chemical, and mechanical properties. In this paper, we prepare Ni–Co alloy coatings on 316L stain steel surfaces by electroplating. We present a novel approach utilizing a nanosecond laser to induce microtextures on Ni–Co alloy coatings. We study experimentally the effects of laser power and scanning rate on the surface morphologies of Ni–Co alloy coatings. The results indicate that the shape and size of induced microtextures can be controlled by the laser power and scanning rate. The size of grains increases with increase in the work current of the laser (WCL) at a certain scanning rate. With the WCL constant, the size of grains decreases with increase in scanning rate while their average height increases. It is a simple and easily-controlled method for the fabrication of microstructures on Ni–Co alloy coatings, which has promising applications in investigations of the properties of microtextured surfaces, such as friction, adhesion, and wetting.