Interaction of Pelargonium sidoides Compounds with Lactoferrin and SARS-CoV-2: Insights from Molecular Simulations

Novel inhibitors of the main protease enzyme of SARS-CoV-2 identified via molecular dynamics simulation-guided in vitro assay

(2021) Jennifer Loschwitz et al.   BIOORGANIC CHEMISTRY

AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings

(2021) Jerome Eberhardt et al.   Journal of Chemical Information and Modeling

Lactoferrin Against SARS-CoV-2: In Vitro and In Silico Evidences

(2021) Elena Campione et al.   Frontiers in Pharmacology

Lactoferrin as Antiviral Treatment in COVID-19 Management: Preliminary Evidence

(2021) Elena Campione et al.   International Journal of Environmental Research and Public Health

Antiviral and Immunomodulatory Effects of Pelargonium sidoides DC. Root Extract EPs® 7630 in SARS-CoV-2-Infected Human Lung Cells

(2021) Jan Papies et al.   Frontiers in Pharmacology

COVID-19: what is next for public health?

(2020) David L Heymann et al.   LANCET

The COVID‐19 epidemic

(2020) Thirumalaisamy P. Velavan et al.   TROPICAL MEDICINE & INTERNATIONAL HEALTH

Scientific networks are helping African countries to access coronavirus lab supplies

(2020) Linda Nordling   NATURE

Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors

(2020) Zhenming Jin et al.   NATURE

Structural basis for inhibition of the RNA-dependent RNA polymerase from SARS-CoV-2 by remdesivir

(2020) Wanchao Yin et al.   SCIENCE

Lactoferrin as Protective Natural Barrier of Respiratory and Intestinal Mucosa against Coronavirus Infection and Inflammation

(2020) Elena Campione et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Developing a Fully Glycosylated Full-Length SARS-CoV-2 Spike Protein Model in a Viral Membrane

(2020) Hyeonuk Woo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Coumarins and Coumarin-Related Compounds in Pharmacotherapy of Cancer

(2020) Esra Küpeli Akkol et al.   Cancers

Alkaloids Modulate the Functioning of Ion Channels Produced by Antimicrobial Agents via an Influence on the Lipid Host

(2020) Svetlana S. Efimova et al.   Frontiers in Cell and Developmental Biology

Targeting the SARS-CoV-2 spike glycoprotein prefusion conformation: virtual screening and molecular dynamics simulations applied to the identification of potential fusion inhibitors

(2020) Alice Romeo et al.   VIRUS RESEARCH

Pelargonium sidoides radix extract EPs 7630 reduces rhinovirus infection through modulation of viral binding proteins on human bronchial epithelial cells

(2019) Michael Roth et al.   PLoS One

Aerosolized Bovine Lactoferrin Counteracts Infection, Inflammation and Iron Dysbalance in A Cystic Fibrosis Mouse Model of Pseudomonas aeruginosa Chronic Lung Infection

(2019) Antimo Cutone et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Lactoferrin in Aseptic and Septic Inflammation

(2019) Maria Stefania Lepanto et al.   MOLECULES

Curvature increases permeability of the plasma membrane for ions, water and the anti-cancer drugs cisplatin and gemcitabine

(2019) Semen Yesylevskyy et al.   Scientific Reports

ff19SB: Amino-Acid-Specific Protein Backbone Parameters Trained against Quantum Mechanics Energy Surfaces in Solution

(2019) Chuan Tian et al.   Journal of Chemical Theory and Computation

ProTox-II: a webserver for the prediction of toxicity of chemicals

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Effects of lactoferrin on neonatal pathogens and Bifidobacterium breve in human breast milk

(2018) Tabitha Woodman et al.   PLoS One

Studies on the Interaction between Three Small Flavonoid Molecules and Bovine Lactoferrin

(2018) Junyi Huang et al.   Biomed Research International

Lactoferrin: A Natural Glycoprotein Involved in Iron and Inflammatory Homeostasis

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Systematic review of green tea epigallocatechin gallate in reducing low-density lipoprotein cholesterol levels of humans

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A Phase I Dose Escalation Study Demonstrates Quercetin Safety and Explores Potential for Bioflavonoid Antivirals in Patients with Chronic Hepatitis C

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MEMBPLUGIN: studying membrane complexity in VMD

(2014) Ramon Guixà-González et al.   BIOINFORMATICS

Medicinal properties and conservation of Pelargonium sidoides DC.

(2014) Mack Moyo et al.   JOURNAL OF ETHNOPHARMACOLOGY

Lactoferrin for prevention of common viral infections

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Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD

(2013) Toni Giorgino   COMPUTER PHYSICS COMMUNICATIONS

EPs® 7630 (Umckaloabo®), an extract from Pelargonium sidoides roots, exerts anti-influenza virus activity in vitro and in vivo

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Efficient Algorithms for Langevin and DPD Dynamics

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An overview of the Amber biomolecular simulation package

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Antiviral Properties of Lactoferrin—A Natural Immunity Molecule

(2011) Francesca Berlutti et al.   MOLECULES

Open Babel: An open chemical toolbox

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Nonpolar Solvation Free Energies of Protein−Ligand Complexes

(2010) Samuel Genheden et al.   Journal of Chemical Theory and Computation

Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types

(2010) Jeffery B. Klauda et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Investigation of the influence of EPs® 7630, a herbal drug preparation from Pelargonium sidoides, on replication of a broad panel of respiratory viruses

(2010) Martin Michaelis et al.   PHYTOMEDICINE

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

PACKMOL: A package for building initial configurations for molecular dynamics simulations

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CHARMM-GUI: A web-based graphical user interface for CHARMM

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