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Evaluation of Flavonoids as 2019-nCoV Cell Entry Inhibitor Through Molecular Docking and Pharmacological Analysis

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TLDR
In this article, the authors aimed at the receipt binding domain of S protein and ACE-2 receptor as promising drug targets against SARS-CoV-2 Flavonoids with anti-viral properties were taken as ligand for molecular docking Selected flavonoids showed extremely good pharmacokinetics properties with good absorption, solubility, metabolism, excretion, distribution, bioavailability and minimal toxicity.
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This article is published in Heliyon.The article was published on 2021-03-01 and is currently open access. It has received 25 citations till now.

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Resolution of coronavirus disease 2019 (COVID-19).

TL;DR: The bench to bedside translational research as well as reverse translational works focusing bedside to bench is very important and would provide the foundation for the development of targeted drugs and vaccines for COVID-19 infections.
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Natural Flavonoids as Potential Angiotensin-Converting Enzyme 2 Inhibitors for Anti-SARS-CoV-2.

TL;DR: This article summarizes the natural flavonoids with potential efficacy against COVID-19 through ACE2 receptor inhibition through angiotensin-converting enzyme inhibition activity.
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Molecular Basis of SARS-CoV-2 Infection and Rational Design of Potential Antiviral Agents: Modeling and Simulation Approaches.

TL;DR: This Review focuses on how in silico studies have contributed to the understanding of the SARS-CoV-2 infection mechanism and the proposal of novel and original agents to inhibit the viral key functioning, and demonstrates that molecular modeling and simulation represent an effective approach to gather information on key biological processes and thus guide rational molecular design strategies.
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Flavonoids as Promising Antiviral Agents against SARS-CoV-2 Infection: A Mechanistic Review.

TL;DR: In this article, a comprehensive review of the benefits of flavonoids in COVID-19 disease was provided, where five RNA viruses with similar clinical manifestations and/or pharmacological treatments, including influenza, human immunodeficiency virus (HIV), severe acute respiratory syndrome (SARS), MERS, and Ebola, were considered.
References
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Journal ArticleDOI

Particle mesh Ewald: An N⋅log(N) method for Ewald sums in large systems

TL;DR: An N⋅log(N) method for evaluating electrostatic energies and forces of large periodic systems is presented based on interpolation of the reciprocal space Ewald sums and evaluation of the resulting convolutions using fast Fourier transforms.
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PROCHECK: a program to check the stereochemical quality of protein structures

TL;DR: The PROCHECK suite of programs as mentioned in this paper provides a detailed check on the stereochemistry of a protein structure and provides an assessment of the overall quality of the structure as compared with well refined structures of the same resolution.
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A pneumonia outbreak associated with a new coronavirus of probable bat origin

TL;DR: Identification and characterization of a new coronavirus (2019-nCoV), which caused an epidemic of acute respiratory syndrome in humans in Wuhan, China, and it is shown that this virus belongs to the species of SARSr-CoV, indicates that the virus is related to a bat coronav virus.
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GROMACS: Fast, flexible, and free

TL;DR: The software suite GROMACS (Groningen MAchine for Chemical Simulation) that was developed at the University of Groningen, The Netherlands, in the early 1990s is described, which is a very fast program for molecular dynamics simulation.
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LINCS : A linear constraint solver for molecular simulations

TL;DR: Although the derivation of the algorithm is presented in terms of matrices, no matrix matrix multiplications are needed and only the nonzero matrix elements have to be stored, making the method useful for very large molecules.
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