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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Modeling of Hysteretic Behavior of Soil–Water Retention Curves Using an Original Pore Network Model

Soil–water retention curve (SRWC), also called soil moisture characteristic, is used for simulation models of soil water storage or soil aggregate stability. The present study addresses the modeling of SRWC with particular attention paid to hysteresis effects of water filling and draining the pores attributed to ink-bottle effects. For that purpose, an idealized pore size distribution previously developed for predicting water sorption isotherms on cementitious materials, and which can consider the double porosity structure of soils, is used. The input data of the model are assessed only from mercury intrusion porosimetry tests (MIP) and from grain size distribution (GSD). The hysteretic behavior of SRWC is reproduced in a satisfactory way. The model can also predict the specific surface area.

     

Alkaline oxygen evolution: exploring synergy between fcc and hcp cobalt nanoparticles entrapped in N-doped graphene

Herein, we report a Mott-Schottky catalyst by entrapping cobalt nanoparticles inside the N-doped graphene shell (Co@NC). The Co@NC delivered excellent oxygen evolution activity with an overpotential of merely 248 mV at a current density of 10 mA cm^–2 with promising long-term stability. The importance of Co encapsulated in NC has further been demonstrated by synthesizing Co nanoparticles without NC shell. The synergy between the hexagonal close-packed (hcp) and face-centered cubic (fcc) Co plays a major role to improve the OER activity, whereas the NC shell optimizes the electronic structure, improves the electron conductivity, and offers a large number of active sites in Co@NC. The density functional theory calculations have revealed that the hcp Co has a dominant role in the surface reaction of electrocatalytic oxygen evolution, whereas the fcc phase induces the built-in electric field at the interfaces with N-doped graphene to accelerate the H⁺ ion transport.     

An automated patient monitoring using discrete‐time wireless sensor networks

In recent years, Internet of Things (IoT) devices are used for remote health monitoring. For remotely monitoring a patient, only the health information at different time points are not sufficient; predicted values of biomarkers (for some future time points) are also important. In this article, we propose a powerful statistical model for an efficient dynamic patient monitoring using wireless sensor nodes through Bayesian Learning (BL). We consider the setting where a set of correlated biomarkers are measured from a patient through wireless sensors, but the sensors only report the ordinal outcomes (say, good, fair, high, or very high) to the sink based on some prefixed thresholds. The challenge is to use the ordinal outcomes for monitoring and predicting the health status of the patient under consideration. We propose a linear mixed model where interbiomarker correlations and intrabiomarker dependence are modeled simultaneously. The estimated and the predicted values of the biomarkers are transferred over the internet so that health care providers and the family members of the patient can remotely monitor the patient. Extensive simulation studies are performed to assess practical usefulness of our proposed joint model, and the performance of the proposed joint model is compared to that of some other traditional models used in the literature.     

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,...     

Routing Correlated Data with Fusion Cost in Wireless Sensor Networks

In this paper, we propose a routing algorithm called minimum fusion Steiner tree (MFST) for energy efficient data gathering with aggregation (fusion) in wireless sensor networks. Different from existing schemes, MFST not only optimizes over the data transmission cost, but also incorporates the cost for data fusion, which can be significant for emerging sensor networks with vectorial data and/or security requirements. By employing a randomized algorithm that allows fusion points to be chosen according to the nodes' data amounts, MFST achieves an approximation ratio of 5/4log(k + 1), where k denotes the number of source nodes, to the optimal solution for extremely general system setups, provided that fusion cost and data aggregation are nondecreasing against the total input data. Consequently, in contrast to algorithms that only excel in full or nonaggregation scenarios without considering fusion cost, MFST can thrive in a wide range of applications     

A short note on the entrainment and exit boundary conditions

An attempt is made to find out the suitable entrainment and exit boundary conditions in laminar flow situations. Streamfunction vorticity formulation of the Navier–Stokes equations are solved by ADI method. Two‐dimensional laminar plane wall jet flow is used to test different forms of the boundary conditions. Results are compared with the experimental and similarity solution and the proper boundary condition is suggested. The Kind 1 boundary condition is recommended. It consists of zero first derivative condition for velocity variable and for streamfunction equation, mixed derivative at the entrainment and exit boundaries. Copyright © 2005 John Wiley & Sons, Ltd.     

Bandwidth Adaptation Algorithms for Adaptive Multimedia Services in Mobile Cellular Networks

The fluctuation of available link bandwidth in mobilecellular networks motivates the study of adaptive multimediaservices, where the bandwidth of an ongoing multimedia call can bedynamically adjusted. We analyze the diverse objectives of theadaptive multimedia framework and propose two bandwidth adaptationalgorithms (BAAs) that can satisfy these objectives. The firstalgorithm, BAA-RA, takes into consideration revenue and``anti-adaptation' where anti-adaptation means that a user feelsuncomfortable whenever the bandwidth of the user's call ischanged. This algorithm achieves near-optimal total revenue withmuch less complexity compared to an optimal BAA. The secondalgorithm, BAA-RF, considers revenue and fairness, and aims at themaximum revenue generation while satisfying the fairnessconstraint defined herein. Comprehensive simulation experimentsshow that the difference of the total revenue of BAA-RA and thatof an optimal BAA is negligible. Also, numerical results revealthat there is a conflicting relationship between anti-adaptationand fairness.     

Mobility management for VoIP service: Mobile IP vs. SIP

Wireless Internet access has gained significant attention as wireless/mobile communications and networking become widespread. The voice over IP service is likely to play a key role in the convergence of IP-based Internet and mobile cellular networks. We explore different mobility management schemes from the perspective of VoIP services, with a focus on Mobile IP and session initiation protocol. After illustrating the signaling message flows in these two protocols for diverse cases of mobility management, we propose a shadow registration concept to reduce the interdomain handoff (macro-mobility) delay in the VoIP service in mobile environments. We also analytically compute and compare the delay and disruption time for exchanging signaling messages associated with the Mobile IP and SIP-based solutions.