Target-Based Virtual Screening and LC/MS-Guided Isolation Procedure for Identifying Phloroglucinol-Terpenoid Inhibitors of SARS-CoV-2

AT-527, a double prodrug of a guanosine nucleotide analog, is a potent inhibitor of SARS-CoV-2 in vitro and a promising oral antiviral for treatment of COVID-19

(2021) Steven S. Good et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Axial Chiral Binaphthoquinone and Perylenequinones from the Stromata of Hypocrella bambusae Are SARS-CoV-2 Entry Inhibitors

(2021) Yu-Ting Li et al.   JOURNAL OF NATURAL PRODUCTS

Binding and molecular basis of the bat coronavirus RaTG13 virus to ACE2 in humans and other species

(2021) Kefang Liu et al.   CELL

Identification of pyrogallol as a warhead in design of covalent inhibitors for the SARS-CoV-2 3CL protease

(2021) Haixia Su et al.   Nature Communications

Progress and pitfalls of a year of drug repurposing screens against COVID-19

(2021) Julien Sourimant et al.   Current Opinion in Virology

Improved SARS-CoV-2 Mpro inhibitors based on feline antiviral drug GC376: Structural enhancements, increased solubility, and micellar studies

(2021) Wayne Vuong et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Crystal structure of SARS-CoV-2 main protease in complex with protease inhibitor PF-07321332

(2021) Yao Zhao et al.   Protein & Cell

Remdesivir and chloroquine effectively inhibit the recently emerged novel coronavirus (2019-nCoV) in vitro

(2020) Manli Wang et al.   CELL RESEARCH

Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods

(2020) Canrong Wu et al.   Acta Pharmaceutica Sinica B

Natural transition orbitals for complex two‐component excited state calculations

(2020) Joseph M. Kasper et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

A SARS-CoV-2 protein interaction map reveals targets for drug repurposing

(2020) David E. Gordon et al.   NATURE

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

(2020) Zhenming Jin et al.   NATURE

Compassionate Use of Remdesivir for Patients with Severe Covid-19

(2020) Jonathan Grein et al.   NEW ENGLAND JOURNAL OF MEDICINE

Anti-SARS-CoV-2 activities in vitro of Shuanghuanglian preparations and bioactive ingredients

(2020) Hai-xia Su et al.   ACTA PHARMACOLOGICA SINICA

COVID-19: Drug Targets and Potential Treatments

(2020) Carmen Gil et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chloroquine does not inhibit infection of human lung cells with SARS-CoV-2

(2020) Markus Hoffmann et al.   NATURE

Both Boceprevir and GC376 efficaciously inhibit SARS-CoV-2 by targeting its main protease

(2020) Lifeng Fu et al.   Nature Communications

Natural Products with Potential to Treat RNA Virus Pathogens Including SARS-CoV-2

(2020) Mitchell P. Christy et al.   JOURNAL OF NATURAL PRODUCTS

MODE-TASK: large-scale protein motion tools

(2018) Caroline Ross et al.   BIOINFORMATICS

Unusual terpenylated acylphloroglucinols from Dryopteris wallichiana

(2012) Cecilia Socolsky et al.   PHYTOCHEMISTRY

Open Babel: An open chemical toolbox

(2011) Noel M O'Boyle et al.   Journal of Cheminformatics

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

(2009) Oleg Trott et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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