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.
Potential Analysis - We establish some exact asymptotic results for a matching problem with respect to a family of beta distributions. Let X1,…,Xn be independent random variables with common... 相似文献
Journal of Optimization Theory and Applications - We consider a distributionally robust formulation of stochastic optimization problems arising in statistical learning, where robustness is with... 相似文献
Cellulose - Ultraviolet (UV) protective cotton fabric is a convenient and reliable way to protect human body from sunlight. Herein, a polymerizable UV-absorber,... 相似文献
This study is to numerically test the interfacial instability of ferrofluid flow under the presence of a vacuum magnetic field. The ferrofluid parabolized stability equations(PSEs) are derived from the ferrofluid stability equations and the Rosensweig equations, and the characteristic values of the ferrofluid PSEs are given to describe the ellipticity of ferrofluid flow. Three numerical models representing specific cases considering with/without a vacuum magnetic field or viscosity are created to mathematically examine the interfacial instability by the computation of characteristic values. Numerical investigation shows strong dependence of the basic characteristic of ferrofluid Rayleigh-Taylor instability(RTI) on viscosity of ferrofluid and independence of the vacuum magnetic field.For the shock wave striking helium bubble, the magnetic field is not able to trigger the symmetry breaking of bubble but change the speed of the bubble movement. In the process of droplet formation from a submerged orifice, the collision between the droplet and the liquid surface causes symmetry breaking. Both the viscosity and the magnetic field exacerbate symmetry breaking. The computational results agree with the published experimental results. 相似文献
Photoelectrochemical (PEC) cytosensors, a combination of the PEC process and the living-cell assay, have emerged as a powerful tool in the analytical and biological science. This mini review provides a brief introduction of this arena and summaries the key steps about the development of PEC cytosensors with representative examples, followed by future prospects based on our own opinions. 相似文献
A graphic sequence π =(d1, d2,..., dn) is said to be forcibly k-edge-connected if every realization of π is k-edge-connected. In this paper, we obtain a new sufficient degree condition for π to be forcibly k-edgeconnected. We also show that this new sufficient degree condition implies a strongest monotone degree condition for π to be forcibly 2-edge-connected and a conjecture about a strongest monotone degree condition for π to be forcibly 3-edge-connected due to... 相似文献
Science China Mathematics - Linear factor models are familiar tools used in many fields. Several pioneering literatures established foundational theoretical results of the quasi-maximum likelihood... 相似文献