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Crystal‐structures‐guided design of fragment‐based drugs for inhibiting the main protease of SARS‐CoV ‐2

https://doi.org/10.1002/prot.26260
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Theory and applications of the generalized born solvation model in macromolecular simulations
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Enhanced binding of the N501Y‐mutated SARS‐CoV‐2 spike protein to the human ACE2 receptor: insights from molecular dynamics simulations
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Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models
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Crystal‐structures‐guided design of fragment‐based drugs for inhibiting the main protease of SARS‐CoV ‐2
inferredcites →https://doi.org/10.1007/128_2011_180openalex-snapshot
Introduction to Fragment-Based Drug Discovery
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Computer Simulation of Liquids
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Topology representing networks
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The SARS-CoV-2 main protease as drug target
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Newly discovered coronavirus as the primary cause of severe acute respiratory syndrome
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Dexamethasone treatment for the acute respiratory distress syndrome: a multicentre, randomised controlled trial
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Insights into SARS-CoV-2’s Mutations for Evading Human Antibodies: Sacrifice and Survival
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In Silico Exploration of the Molecular Mechanism of Clinically Oriented Drugs for Possibly Inhibiting SARS-CoV-2’s Main Protease
inferredcites →https://doi.org/10.1021/ar020082ropenalex-snapshot
Molecular Dynamics Simulations of Biomolecules
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Combined Computational–Experimental Approach to Explore the Molecular Mechanism of SaCas9 with a Broadened DNA Targeting Range
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All-Atom Empirical Potential for Molecular Modeling and Dynamics Studies of Proteins
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The 'rule of three' for fragment-based drug discovery: where are we now?
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Automated extraction of chemical synthesis actions from experimental procedures
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Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease
inferredcites →https://doi.org/10.1038/s41557-020-0496-2openalex-snapshot
Crowdsourcing drug discovery for pandemics
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A new coronavirus associated with human respiratory disease in China
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Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors
inferredcites →https://doi.org/10.1038/s41594-020-0440-6openalex-snapshot
Structural basis for the inhibition of SARS-CoV-2 main protease by antineoplastic drug carmofur
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Remdesivir for the Treatment of Covid-19 — Preliminary Report
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Remdesivir for the Treatment of Covid-19 — Final Report
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Comparison of simple potential functions for simulating liquid water
inferredcites →https://doi.org/10.1063/1.463137openalex-snapshot
Reversible multiple time scale molecular dynamics
inferredcites →https://doi.org/10.1063/1.466711openalex-snapshot
Finite representation of an infinite bulk system: Solvent boundary potential for computer simulations
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Simulation of activation free energies in molecular systems
inferredcites →https://doi.org/10.1073/pnas.1601327113openalex-snapshot
SARS-CoV 3CL protease cleaves its C-terminal autoprocessing site by novel subsite cooperativity
inferredcites →https://doi.org/10.1126/science.abb3405openalex-snapshot
Crystal structure of SARS-CoV-2 main protease provides a basis for design of improved α-ketoamide inhibitors
inferredcites →https://doi.org/10.1126/science.abb4489openalex-snapshot
Structure-based design of antiviral drug candidates targeting the SARS-CoV-2 main protease
inferredcites →https://doi.org/10.1128/jvi.02114-07openalex-snapshot
Structures of Two Coronavirus Main Proteases: Implications for Substrate Binding and Antiviral Drug Design
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Severe respiratory illness caused by a novel coronavirus, in a patient transferred to the United Kingdom from the Middle East, September 2012

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.1002/prot.26341openalex-snapshot
Integrated bioinformatics–cheminformatics approach toward locating pseudo‐potential antiviral marine alkaloids against SARS‐CoV‐2‐Mpro
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Synthesis and In Silico Investigation of Isatin‐Based Schiff Bases as Potential Inhibitors for Promising Targets against SARS‐CoV‐2
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Identification of new pentapeptides as potential inhibitors of amyloid–β42 aggregation using virtual screening and molecular dynamics simulations
inferred← citeshttps://doi.org/10.1080/07391102.2023.2254411openalex-snapshot
In silico design and identification of new peptides for mitigating hIAPP aggregation in type 2 diabetes
inferred← citeshttps://doi.org/10.1093/comnet/cnae033openalex-snapshot
Information flow and catalytic dyad in SARS-CoV2 main protease Mpro enzyme using embedded discrete Markov chains and centrality measures
inferred← citeshttps://doi.org/10.1111/cbdd.13914openalex-snapshot
Fragment‐based in silico design of SARS‐CoV‐2 main protease inhibitors
inferred← citeshttps://doi.org/10.1142/s0219525926400059openalex-snapshot
SHORT-AND LONG-RANGE EFFECTS OF SINGLE-POINT MUTATIONS IN SARS-COV2 MAIN PROTEASE M pro USING RESIDUE NETWORK REPRESENTATION
inferred← citeshttps://doi.org/10.2174/0113895575417219251205111700openalex-snapshot
Advances in Fragment-based Drug Design: Lessons and Innovations from the Post-COVID Drug Discovery Landscape
inferred← citeshttps://doi.org/10.26434/chemrxiv.13550246openalex-snapshot
Extensive Crystallographic Fragment-Based Approach to Design SARS CoV2 3CLpro Main Protease Inhibitors and Related Metadata
inferred← citeshttps://doi.org/10.26434/chemrxiv.13550246.v1openalex-snapshot
Extensive Crystallographic Fragment-Based Approach to Design SARS CoV2 3CLpro Main Protease Inhibitors and Related Metadata
inferred← citeshttps://doi.org/10.3389/fchem.2021.622898openalex-snapshot
Structural Basis of Potential Inhibitors Targeting SARS-CoV-2 Main Protease
inferred← citeshttps://doi.org/10.3390/cimb46090606openalex-snapshot
Molecular Integrative Study on Inhibitory Effects of Pentapeptides on Polymerization and Cell Toxicity of Amyloid-β Peptide (1–42)
inferred← citeshttps://doi.org/10.3390/cimb46110765openalex-snapshot
Computational Insights into Acrylamide Fragment Inhibition of SARS-CoV-2 Main Protease
inferred← citeshttps://doi.org/10.53846/goediss-9806openalex-snapshot
Structure-based Search for novel c-di-AMP Synthase Inhibiting Fragments
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