ArticleJournal of medicinal chemistry2022
Structure-Based Optimization of ML300-Derived, Noncovalent Inhibitors Targeting the Severe Acute Respiratory Syndrome Coronavirus 3CL Protease (SARS-CoV-2 3CL
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Article in Journal of medicinal chemistry, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 65 papers.
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65citing papers in PubMed
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Who cites it
65 citing papers in PubMed.
- Recent Advances in the Design of Inhibitors Targeting the Viral Entry and Replication of the SARS-CoV-2 Virus, Driven by In Silico Approaches.Molecules (Basel, Switzerland) · 2026Review
- Decoding Enzyme-Inhibitor Kinetic Mechanisms by Isothermal Titration Calorimetry: The Case of SARS-CoV-2 3CLAnalytical chemistry · 2026Article
- Structural insights of the coronavirus main protease in complex with the non-covalent inhibitor CCF0058981.Journal of structural biology: X · 2026Article
- A Novel Covalent Inhibitor Fragment for the SARS-CoV-2 Main Protease Identified by Target-Specific Deep Learning.ACS chemical biology · 2026Article
- Novel Competitive, Nonpeptidic, SARS-CoV‑2 MACS medicinal chemistry letters · 2026Article
- Leak Proof PDBBind: A Reorganized Data Set of Protein-Ligand Complexes for More Generalizable Binding Affinity Prediction.The journal of physical chemistry. B · 2026Article
- Support Vector Machine Identification of Small Molecule Binders to an Understudied Allosteric Site of SARS-CoV-2 Mpro for Next-Generation PROTAC-Based Therapeutics.Archiv der Pharmazie · 2025Article
- Polaris Challenge: Data-Driven Priors to Improve Docking for Pose Prediction.Journal of chemical information and modeling · 2025Article
- Azapeptide-Based SARS-CoV-2 Main Protease Inhibitors: Design, Synthesis, Enzyme Inhibition, Structural Determination, and Antiviral Activity.Journal of medicinal chemistry · 2025Article
- Identification of potential COVID-19 Mpro inhibitors through covalent drug docking, molecular dynamics simulation, and MMGBSA calculation.Scientific reports · 2025Article
- Identification of potential SARS-CoV-2 inhibitors among well-tolerated drugs using drug repurposing and in vitro approaches.Scientific reports · 2025Article
- Article
- Identifying Inhibitor-SARS-CoV2-3CLMolecules (Basel, Switzerland) · 2025Article
- Development of small molecule non-covalent coronavirus 3CL protease inhibitors from DNA-encoded chemical library screening.Nature communications · 2025Article
- Virtual Screening Identifies Inhibitors of SARS-CoV-2 Main Protease through Pharmacophore and Similarity Approaches.Current pharmaceutical design · 2025Article
- Miniaturized Modular Click Chemistry-enabled Rapid Discovery of Unique SARS-CoV-2 MAdvanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Article
- Identification of novel and potent inhibitors of SARS-CoV-2 main protease from DNA-encoded chemical libraries.Antimicrobial agents and chemotherapy · 2024Article
- Improvements in Precision of Relative Binding Free Energy Calculations Afforded by the Alchemical Enhanced Sampling (ACES) Approach.Journal of chemical information and modeling · 2024Article
- 3-chymotrypsin-like protease in SARS-CoV-2.Bioscience reports · 2024Review
- Breaking the Chain: Protease Inhibitors as Game Changers in Respiratory Viruses Management.International journal of molecular sciences · 2024Review
5 more citing papers are in PubMed but not listed here.
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Authors and funding
19 authors.
Sang Hoon HanCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Christopher M GoinsCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Tarun AryaCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Woo-Jin ShinCleveland Clinic Florida Research & Innovation Center, Port St. Lucie, Florida 34987, United States.
Joshua MawCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Alice HooperCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Dhiraj P SonawaneCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Matthew R PorterCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Breyanne E BannisterDepartment of Pharmaceutical Science, Lipscomb University College of Pharmacy, Nashville, Tennessee 37204, United States.
Rachel D CrouchDepartment of Pharmaceutical Science, Lipscomb University College of Pharmacy, Nashville, Tennessee 37204, United States.
A Abigail LindseyCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Gabriella LakatosCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Steven R MartinezCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Joseph AlvaradoCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Wendell S AkersDepartment of Pharmaceutical Science, Lipscomb University College of Pharmacy, Nashville, Tennessee 37204, United States.
Nancy S WangCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Jae U JungDepartment of Cancer Biology, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Jonathan D MacdonaldCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.
Shaun R StaufferCenter for Therapeutics Discovery, Lerner Research Institute, Cleveland Clinic, Cleveland, Ohio 44195, United States.ORCID 0000-0002-6332-1827
Funding
Molecular Basis of KSHV oncogenesisR35CA200422 · NCI · UNIVERSITY OF SOUTHERN CALIFORNIA · PI JUNG, JAE U · 2016 to 2022
$6.1MKSHV Epigenetic RegulationR01DE023926 · NIDCR · UNIVERSITY OF SOUTHERN CALIFORNIA · PI JUNG, JAE U · 2013 to 2024
$4.2MSFTSV nonstructural protein NSs-mediated immunopathogenesisR01AI140705 · NIAID · UNIVERSITY OF SOUTHERN CALIFORNIA · PI JUNG, JAE U · 2018 to 2022
$4.2MGenetic evolution, pathogenesis and immune responses in mother to child transmission of ZIKVR01AI140718 · NIAID · UNIVERSITY OF CALIFORNIA LOS ANGELES · PI CHENG, GENHONG, JUNG, JAE U · 2018 to 2022
$3.8MTickborne SFTS Virus Vaccine DevelopmentR01AI152190 · NIAID · CLEVELAND CLINIC LERNER COM-CWRU · PI JUNG, JAE U · 2020 to 2024
$2.9MStructural analysis and therapeutic nanobody development of KSHV G-protein coupled receptorR01CA251275 · NCI · CLEVELAND CLINIC LERNER COM-CWRU · PI JUNG, JAE U · 2020 to 2024
$2.5MKSHVmediated regulation of proline metabolismR01DE028521 · NIDCR · UNIVERSITY OF SOUTHERN CALIFORNIA · PI JUNG, JAE U · 2019 to 2023
$2.4MRegulation of lymphangiogenesis by KSHV vIRF3R21DE027888 · NIDCR · UNIVERSITY OF SOUTHERN CALIFORNIA · PI JUNG, JAE U · 2018 to 2019
$451kNCI NIH HHS R01 CA251275NCI NIH HHS R35 CA200422NIAID NIH HHS R01 AI140705NIAID NIH HHS R01 AI140718NIAID NIH HHS R01 AI152190NIDCR NIH HHS R01 DE023926NIDCR NIH HHS R01 DE028521NIDCR NIH HHS R21 DE027888
Abstract
Starting from the MLPCN probe compound ML300, a structure-based optimization campaign was initiated against the recent severe acute respiratory syndrome coronavirus (SARS-CoV-2) main protease (3CL
Indexed as
AnimalsAntiviral AgentsChlorocebus aethiopsCoronavirus 3C ProteasesCOVID-19COVID-19 Drug TreatmentCrystallography, X-RayCysteine Proteinase InhibitorsDose-Response Relationship, DrugGlutamineHumansKetonesMicrobial Sensitivity TestsModels, MolecularMolecular StructurePeptidomimetics3C-like protease, SARS coronavirusAntiviral AgentsCoronavirus 3C ProteasesCysteine Proteinase InhibitorsGlutamineKetonesPeptidomimetics
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