Lead Discovery of SARS-CoV-2 Main Protease Inhibitors through Covalent Docking-Based Virtual Screening

α-Ketoamides as Broad-Spectrum Inhibitors of Coronavirus and Enterovirus Replication: Structure-Based Design, Synthesis, and Activity Assessment

(2020) Linlin Zhang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Evolution of the novel coronavirus from the ongoing Wuhan outbreak and modeling of its spike protein for risk of human transmission

(2020) Xintian Xu et al.   Science China-Life Sciences

Naphthoquinones as Covalent Reversible Inhibitors of Cysteine Proteases—Studies on Inhibition Mechanism and Kinetics

(2020) Philipp Klein et al.   MOLECULES

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

(2020) Zhenming Jin et al.   NATURE

Discovery of M Protease inhibitors encoded by SARS-CoV-2

(2020) Hui-Chen Hung et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Boceprevir, GC-376, and calpain inhibitors II, XII inhibit SARS-CoV-2 viral replication by targeting the viral main protease

(2020) Chunlong Ma et al.   CELL RESEARCH

Peptidyl Vinyl Ketone Irreversible Inhibitors of Rhodesain: Modifications of the P2 Fragment

(2020) Santina Maiorana et al.   ChemMedChem

Drug targets for COVID-19 therapeutics: Ongoing global efforts

(2020) Ambrish Saxena   JOURNAL OF BIOSCIENCES

Fragment Molecular Orbital Based Interaction Analyses on COVID-19 Main Protease − Inhibitor N3 Complex (PDB ID: 6LU7)

(2020) Ryo Hatada et al.   Journal of Chemical Information and Modeling

Computational Determination of Potential Inhibitors of SARS-CoV-2 Main Protease

(2020) Son Tung Ngo et al.   Journal of Chemical Information and Modeling

Structure-Based Virtual Screening to Discover Potential Lead Molecules for the SARS-CoV-2 Main Protease

(2020) Anuj Gahlawat et al.   Journal of Chemical Information and Modeling

Identification of key interactions between SARS-CoV-2 main protease and inhibitor drug candidates

(2020) Ryunosuke Yoshino et al.   Scientific Reports

Insights into SARS-CoV-2 genome, structure, evolution, pathogenesis and therapies: Structural genomics approach

(2020) Ahmad Abu Turab Naqvi et al.   BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR BASIS OF DISEASE

Structure‐Activity Relationships of Benzamides and Isoindolines Designed as SARS‐CoV Protease Inhibitors Effective against SARS‐CoV‐2

(2020) Armin Welker et al.   ChemMedChem

Cysteine focused covalent inhibitors against the main protease of SARS-CoV-2

(2020) Archi Sundar Paul et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Impact of Early Pandemic Stage Mutations on Molecular Dynamics of SARS-CoV-2 Mpro

(2020) Olivier Sheik Amamuddy et al.   Journal of Chemical Information and Modeling

SARS-CoV-2 Mpro inhibitors and activity-based probes for patient-sample imaging

(2020) Wioletta Rut et al.   Nature Chemical Biology

Biochemical screening for SARS-CoV-2 main protease inhibitors

(2020) Camila Coelho et al.   PLoS One

UCSF ChimeraX : Structure visualization for researchers, educators, and developers

(2020) Eric F. Pettersen et al.   PROTEIN SCIENCE

Identification of 14 Known Drugs as Inhibitors of the Main Protease of SARS-CoV-2

(2020) Mohammad M. Ghahremanpour et al.   ACS Medicinal Chemistry Letters

Feline coronavirus drug inhibits the main protease of SARS-CoV-2 and blocks virus replication

(2020) Wayne Vuong et al.   Nature Communications

Optimization Strategy of Novel Peptide-Based Michael Acceptors for the Treatment of Human African Trypanosomiasis

(2019) Roberta Ettari et al.   JOURNAL OF MEDICINAL CHEMISTRY

Development of Novel Peptide-Based Michael Acceptors Targeting Rhodesain and Falcipain-2 for the Treatment of Neglected Tropical Diseases (NTDs)

(2017) Santo Previti et al.   JOURNAL OF MEDICINAL CHEMISTRY

Development of novel 1,4-benzodiazepine-based Michael acceptors as antitrypanosomal agents

(2016) Roberta Ettari et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Best Matching Protein Conformations and Docking Programs for a Virtual Screening Campaign Against SMO Receptor

(2016) Giorgio Amendola et al.   Molecular Informatics

Covalent docking using autodock: Two-point attractor and flexible side chain methods

(2015) Giulia Bianco et al.   PROTEIN SCIENCE

Synthesis and Molecular Modeling Studies of Derivatives of a Highly Potent Peptidomimetic Vinyl Ester as Falcipain-2 Inhibitors

(2012) Roberta Ettari et al.   ChemMedChem

Protein Flexibility in Virtual Screening: The BACE-1 Case Study

(2012) Sandro Cosconati et al.   Journal of Chemical Information and Modeling

Peptidomimetics containing a vinyl ketone warhead as falcipain-2 inhibitors

(2011) Roberta Ettari et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A Force Field with Discrete Displaceable Waters and Desolvation Entropy for Hydrated Ligand Docking

(2011) Stefano Forli et al.   JOURNAL OF MEDICINAL CHEMISTRY

Constrained peptidomimetics as antiplasmodial falcipain-2 inhibitors

(2010) Floriana Bova et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Enzyme Kinetics and Hit Validation in Fluorimetric Protease Assays

(2010) Stephanie Ludewig et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Synthesis of novel peptidomimetics as inhibitors of protozoan cysteine proteases falcipain-2 and rhodesain

(2010) Roberta Ettari et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Virtual screening with AutoDock: theory and practice

(2010) Sandro Cosconati et al.   Expert Opinion on Drug Discovery

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

Novel Peptidomimetics Containing a Vinyl Ester Moiety as Highly Potent and Selective Falcipain-2 Inhibitors

(2009) Roberta Ettari et al.   JOURNAL OF MEDICINAL CHEMISTRY

Pursuing Aldose Reductase Inhibitors through in Situ Cross-Docking and Similarity-Based Virtual Screening

(2009) Sandro Cosconati et al.   JOURNAL OF MEDICINAL CHEMISTRY

Tandem Application of Virtual Screening and NMR Experiments in the Discovery of Brand New DNA Quadruplex Groove Binders

(2009) Sandro Cosconati et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonpeptidic Vinyl and Allyl Phosphonates as Falcipain‐2 Inhibitors

(2008) Roberta Ettari et al.   ChemMedChem

Development of Peptidomimetics with a Vinyl Sulfone Warhead as Irreversible Falcipain-2 Inhibitors

(2008) Roberta Ettari et al.   JOURNAL OF MEDICINAL CHEMISTRY

Evaluating the 3C-like protease activity of SARS-Coronavirus: Recommendations for standardized assays for drug discovery

(2007) Valerie Grum-Tokars et al.   VIRUS RESEARCH