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Analysis of Binding Affinities for Celecoxib Analogues with COX-1 and COX-2 from Combined Docking and Monte Carlo Simulations and Insight into the COX-2/COX-1 Selectivity
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Anti-inflammatory and Upper Gastrointestinal Effects of Celecoxib in Rheumatoid Arthritis
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Flexible docking using tabu search and an empirical estimate of binding affinity
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Flexible ligand docking: A multistep strategy approach
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inferred← citeshttps://doi.org/10.1073/pnas.0803847105openalex-snapshot
Application of a polarizable force field to calculations of relative protein–ligand binding affinities
inferred← citeshttps://doi.org/10.1073/pnas.0913377107openalex-snapshot
Molecular basis of cyclooxygenase enzymes (COXs) selective inhibition
inferred← citeshttps://doi.org/10.1073/pnas.1303186110openalex-snapshot
Funnel metadynamics as accurate binding free-energy method
inferred← citeshttps://doi.org/10.1080/00397910701767023openalex-snapshot
Improved Protocol for Thorpe Reaction: Synthesis of 4‐Amino‐1‐arylpyrazole using Solid–Liquid Phase‐Transfer Conditions
inferred← citeshttps://doi.org/10.1080/07357907.2022.2139840openalex-snapshot
A Mechanistic Review of Methotrexate and Celecoxib as a Potential Metronomic Chemotherapy for Oral Squamous Cell Carcinoma
inferred← citeshttps://doi.org/10.1080/07391102.2004.10506969openalex-snapshot
A Free Energy Based Computational Pathway from Chemical Templates to Lead Compounds: A Case Study of COX-2 Inhibitors
inferred← citeshttps://doi.org/10.1080/07391102.2016.1165736openalex-snapshot
Deciphering the mechanism behind the varied binding activities of COXIBs through Molecular Dynamic Simulations, MM-PBSA binding energy calculations and per-residue energy decomposition studies
inferred← citeshttps://doi.org/10.1126/science.1096361openalex-snapshot
The Many Roles of Computation in Drug Discovery
inferred← citeshttps://doi.org/10.1371/journal.pone.0090637openalex-snapshot
The Bitter Barricading of Prostaglandin Biosynthesis Pathway: Understanding the Molecular Mechanism of Selective Cyclooxygenase-2 Inhibition by Amarogentin, a Secoiridoid Glycoside from Swertia chirayita
inferred← citeshttps://doi.org/10.1371/journal.pone.0103582openalex-snapshot
Simulating Metabolism with Statistical Thermodynamics
inferred← citeshttps://doi.org/10.22159/ijpps.2019v11i4.31891openalex-snapshot
3D QSAR AND DOCKING STUDY OF INDOLE DERIVATIVES AS SELECTIVE COX-2 INHIBITORS
inferred← citeshttps://doi.org/10.25004/ijpsdr.2023.150612openalex-snapshot
In-silico Studies of Heterocyclic Benzoxazole Derivatives as an Anticancer Agent: Molecular Docking, 2D and 3D QSAR
inferred← citeshttps://doi.org/10.25258/ijddt.13.3.49openalex-snapshot
An Overview of Arachidonic Acid Metabolic Pathway and Recent Updates on a Few Heterocyclic Derivatives showing COX-2 Inhibition
inferred← citeshttps://doi.org/10.31910/rudca.v17.n2.2014.253openalex-snapshot
Synthesis, characterization and antimicrobial activity of a pd(ii) complex with a 1,3-diphenylpyrazole-4-carboxaldehyde thiosemicarbazone ligand
inferred← citeshttps://doi.org/10.3389/fonc.2022.834681openalex-snapshot
Ferroptosis: Redox Imbalance and Hematological Tumorigenesis
inferred← citeshttps://doi.org/10.3390/molecules23112850openalex-snapshot
2-(4-Methylsulfonylphenyl)pyrimidines as Prospective Radioligands for Imaging Cyclooxygenase-2 with PET—Synthesis, Triage, and Radiolabeling
inferred← citeshttps://doi.org/10.3987/com-19-14048openalex-snapshot
One-Pot Cascade Synthesis of Pyrazole Based Isosteres of Valdecoxib by a [3+2] Cycloaddition Sequence and Evaluation of Their Cox Inhibitory Activity
inferred← citeshttps://doi.org/10.6023/cjoc20205031openalex-snapshot
Applications of Precise Chemistry in Drug Discovery★
Editorial review for independent work. ICSAC — the Institute for Complexity
Science and Advanced Computing — runs a structured editorial panel for researchers
publishing outside journals, and publishes on CiteStamp rails. Submission is free
and goes through ORCID: icsacinstitute.org/submit.