Near-physiological-temperature serial crystallography reveals conformations of SARS-CoV-2 main protease active site for improved drug repurposing

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Identification of ebselen and its analogues as potent covalent inhibitors of papain-like protease from SARS-CoV-2

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Targeting SARS-CoV-2: a systematic drug repurposing approach to identify promising inhibitors against 3C-like proteinase and 2′-O-ribose methyltransferase

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Computational studies of drug repurposing and synergism of lopinavir, oseltamivir and ritonavir binding with SARS-CoV-2 protease against COVID-19

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Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study

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Rapid Identification of Potential Inhibitors of SARS‐CoV‐2 Main Protease by Deep Docking of 1.3 Billion Compounds

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

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

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Remdesivir for the Treatment of Covid-19 — Preliminary Report

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Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease

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Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors

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Comprehensive Insights into the Catalytic Mechanism of Middle East Respiratory Syndrome 3C-Like Protease and Severe Acute Respiratory Syndrome 3C-Like Protease

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Targeting the Dimerization of the Main Protease of Coronaviruses: A Potential Broad-Spectrum Therapeutic Strategy

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Identification of amitriptyline HCl, flavin adenine dinucleotide, azacitidine and calcitriol as repurposing drugs for influenza A H5N1 virus-induced lung injury

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SARS-CoV-2 strategically mimics proteolytic activation of human ENaC

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Network-based drug repurposing for novel coronavirus 2019-nCoV/SARS-CoV-2

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

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Repurposed GI Drugs in the Treatment of COVID-19

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Potential therapeutic use of ebselen for COVID-19 and other respiratory viral infections

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SARS-CoV-2 Main Protease: A Molecular Dynamics Study

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Comparing SARS-CoV-2 with SARS-CoV and influenza pandemics

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SARS-CoV-2 and Male Infertility: Possible Multifaceted Pathology

(2020) Sulagna Dutta et al.   Reproductive Sciences

3C-like protease inhibitors block coronavirus replication in vitro and improve survival in MERS-CoV-infected mice

(2020) Athri D. Rathnayake et al.   Science Translational Medicine

Structural plasticity of SARS-CoV-2 3CL Mpro active site cavity revealed by room temperature X-ray crystallography

(2020) Daniel W. Kneller et al.   Nature Communications

A review of computational drug repositioning: strategies, approaches, opportunities, challenges, and directions

(2020) Tamer N. Jarada et al.   Journal of Cheminformatics

iDrug: Integration of drug repositioning and drug-target prediction via cross-network embedding

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Identification of SARS-CoV-2 Cell Entry Inhibitors by Drug Repurposing Using in silico Structure-Based Virtual Screening Approach

(2020) Shweta Choudhary et al.   Frontiers in Immunology

The COVID-19 Cytokine Storm; What We Know So Far

(2020) Dina Ragab et al.   Frontiers in Immunology

In silico prediction of potential inhibitors for the Main protease of SARS-CoV-2 using molecular docking and dynamics simulation based drug-repurposing

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The SARS-CoV-2 main protease as drug target

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SARS-CoV-2 renal tropism associates with acute kidney injury

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

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Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease

(2020) Alice Douangamath et al.   Nature Communications

Molecular characterization of ebselen binding activity to SARS-CoV-2 main protease

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Crystal structure of SARS-CoV-2 papain-like protease

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The Macromolecular Femtosecond Crystallography Instrument at the Linac Coherent Light Source

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Processing serial crystallography data with CrystFEL: a step-by-step guide

(2019) Thomas A. White   Acta Crystallographica Section D-Structural Biology

Antiviral Drug Targets of Single-Stranded RNA Viruses Causing Chronic Human Diseases

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XGANDALF – extended gradient descent algorithm for lattice finding

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Drugs for hyperlipidaemia may slow down the progression of hearing loss in the elderly: A drug repurposing study

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Drug repurposing: progress, challenges and recommendations

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Human Immunodeficiency Virus Proteins Mimic Human T Cell Receptors Inducing Cross-Reactive Antibodies

(2017) Robert Root-Bernstein   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

A Bright Future for Serial Femtosecond Crystallography with XFELs

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Systematic drug repositioning through mining adverse event data in ClinicalTrials.gov

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Serial femtosecond crystallography: A revolution in structural biology

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An Overview of Severe Acute Respiratory Syndrome–Coronavirus (SARS-CoV) 3CL Protease Inhibitors: Peptidomimetics and Small Molecule Chemotherapy

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Recent developments inCrystFEL

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OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins

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Concentric-flow electrokinetic injector enables serial crystallography of ribosome and photosystem II

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Structural Basis for the Ubiquitin-Linkage Specificity and deISGylating Activity of SARS-CoV Papain-Like Protease

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Cheetah: software for high-throughput reduction and analysis of serial femtosecond X-ray diffraction data

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Autoindexing diffraction images withiMosflm

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Domain-Opening and Dynamic Coupling in the α-Subunit of Heterotrimeric G Proteins

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Nanoflow electrospinning serial femtosecond crystallography

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Predictive methods in drug repurposing: gold mine or just a bigger haystack?

(2012) David Cavalla   DRUG DISCOVERY TODAY

CrystFEL: a software suite for snapshot serial crystallography

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Linking Crystallographic Model and Data Quality

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Normal Mode Analysis of Biomolecular Structures: Functional Mechanisms of Membrane Proteins

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Without Its N-Finger, the Main Protease of Severe Acute Respiratory Syndrome Coronavirus Can Form a Novel Dimer through Its C-Terminal Domain

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Very fast prediction and rationalization of pKa values for protein-ligand complexes

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Molecular docking identifies the binding of 3-chloropyridine moieties specifically to the S1 pocket of SARS-CoV Mpro

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