Neoechinulin A as a Promising SARS-CoV-2 Mpro Inhibitor: In Vitro and In Silico Study Showing the Ability of Simulations in Discerning Active from Inactive Enzyme Inhibitors

Benchmark of Popular Free Energy Approaches Revealing the Inhibitors Binding to SARS-CoV-2 Mpro

(2021) Son Tung Ngo et al.   Journal of Chemical Information and Modeling

Olive-Derived Triterpenes Suppress SARS COV-2 Main Protease: A Promising Scaffold for Future Therapeutics

(2021) Hani A. Alhadrami et al.   MOLECULES

Sinapic Acid Suppresses SARS CoV-2 Replication by Targeting Its Envelope Protein

(2021) Raha Orfali et al.   Antibiotics-Basel

Cnicin as an Anti-SARS-CoV-2: An Integrated In Silico and In Vitro Approach for the Rapid Identification of Potential COVID-19 Therapeutics

(2021) Hani A. Alhadrami et al.   Antibiotics-Basel

Accelerating COVID-19 Research Using Molecular Dynamics Simulation

(2021) Aditya K. Padhi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Marine Sulfated Polysaccharides as Promising Antiviral Agents: A Comprehensive Report and Modeling Study Focusing on SARS CoV-2

(2021) Abdalla E. M. Salih et al.   Marine Drugs

Bioguided Isolation of Cyclopenin Analogues as Potential SARS-CoV-2 Mpro Inhibitors from Penicillium citrinum TDPEF34

(2021) Bathini Thissera et al.   Biomolecules

Scaffold Hopping of α-Rubromycin Enables Direct Access to FDA-Approved Cromoglicic Acid as a SARS-CoV-2 MPro Inhibitor

(2021) Hani A. Alhadrami et al.   Pharmaceuticals

High-Throughput Virtual Screening and Validation of a SARS-CoV-2 Main Protease Noncovalent Inhibitor

(2021) Austin Clyde et al.   Journal of Chemical Information and Modeling

Molnupiravir for Oral Treatment of Covid-19 in Nonhospitalized Patients

(2021) Angélica Jayk Bernal et al.   NEW ENGLAND JOURNAL OF MEDICINE

The Natural Products Atlas 2.0: a database of microbially-derived natural products

(2021) Jeffrey A van Santen et al.   NUCLEIC ACIDS RESEARCH

Drug repurposing for COVID-19: Approaches, challenges and promising candidates

(2021) Yan Ling Ng et al.   PHARMACOLOGY & THERAPEUTICS

An oral SARS-CoV-2 M pro inhibitor clinical candidate for the treatment of COVID-19

(2021) Dafydd R. Owen et al.   SCIENCE

Covid-19: Pfizer’s paxlovid is 89% effective in patients at risk of serious illness, company reports

(2021) Elisabeth Mahase   BMJ-British Medical Journal

A Convolutional Neural Network-Based Approach for the Rapid Annotation of Molecularly Diverse Natural Products

(2020) Raphael Reher et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Novel Coronavirus from Patients with Pneumonia in China, 2019

(2020) Na Zhu et al.   NEW ENGLAND JOURNAL OF MEDICINE

New Indole Diketopiperazine Alkaloids from Soft Coral‐Associated Epiphytic Fungus Aspergillus sp. EGF 15‐0‐3

(2020) Xia Wei et al.   CHEMISTRY & BIODIVERSITY

Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019

(2020) David J. Newman et al.   JOURNAL OF NATURAL PRODUCTS

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

(2020) Zhenming Jin et al.   NATURE

The FDA-approved drug ivermectin inhibits the replication of SARS-CoV-2 in vitro

(2020) Leon Caly et al.   ANTIVIRAL RESEARCH

Microbial Natural Products as Potential Inhibitors of SARS-CoV-2 Main Protease (Mpro)

(2020) Ahmed M. Sayed et al.   Microorganisms

The SARS-CoV-2 main protease as drug target

(2020) Sven Ullrich et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Drug binding dynamics of the dimeric SARS-CoV-2 main protease, determined by molecular dynamics simulation

(2020) Teruhisa S. Komatsu et al.   Scientific Reports

Ensemble Docking in Drug Discovery

(2018) Rommie E. Amaro et al.   BIOPHYSICAL JOURNAL

Identification of proteins that bind to the neuroprotective agent neoechinulin A

(2018) Shinji Kamisuki et al.   BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY

Drug Repurposing for Viral Infectious Diseases: How Far Are We?

(2018) Beatrice Mercorelli et al.   TRENDS IN MICROBIOLOGY

Conf-VLKA: A structure-based revisitation of the Virtual Lock-and-key Approach

(2017) Marco Tutone et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Dual Induction of New Microbial Secondary Metabolites by Fungal Bacterial Co-cultivation

(2017) Jennifer Wakefield et al.   Frontiers in Microbiology

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Neoechinulin A induced memory improvements and antidepressant-like effects in mice

(2016) Sachie Sasaki-Hamada et al.   PROGRESS IN NEURO-PSYCHOPHARMACOLOGY & BIOLOGICAL PSYCHIATRY

Antibacterial activity of diketopiperazines isolated from a marine fungus using t-butoxycarbonyl group as a simple tool for purification

(2015) Bahaa El-Dien M. El-Gendy et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Neoechinulin B and its analogues as potential entry inhibitors of influenza viruses, targeting viral hemagglutinin

(2015) Xueqing Chen et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A New Prenylated Indole Diketopiperazine Alkaloid from Eurotium cristatum

(2014) Xianwei Zou et al.   MOLECULES

Dihydroisocoumarin derivatives with antifouling activities from a gorgonian-derived Eurotium sp. fungus

(2014) Min Chen et al.   TETRAHEDRON

Anti-Inflammatory Effect of Neoechinulin A from the Marine Fungus Eurotium sp. SF-5989 through the Suppression of NF-кB and p38 MAPK Pathways in Lipopolysaccharide-Stimulated RAW264.7 Macrophages

(2013) Kyoung-Su Kim et al.   MOLECULES

Eurocristatine, a new diketopiperazine dimer from the marine sponge-associated fungus Eurotium cristatum

(2012) Nelson M. Gomes et al.   Phytochemistry Letters

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

(2010) Daniel Seeliger et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN