ArticleScientific reports2026
Computational strategies for unraveling insights from known inhibitors for further lead optimization: A case study on Celecoxib analogues.
Article in Scientific reports, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
0 citing papers in PubMed.
No citing paper in PubMed yet.
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Inhibition of Cyclooxygenase-2 (COX-2) represents a well-established and promising strategy in the development of anti-inflammatory drugs, given its pivotal role in mediating inflammation. Selective inhibition of COX-2 over COX-1 is critical for reducing the gastrointestinal side effects commonly associated with traditional nonsteroidal anti-inflammatory drugs (NSAIDs). Celecoxib is a widely recognized selective COX-2 inhibitor that has been extensively studied for its therapeutic efficacy. Its structural analogues differ in their biological activities despite their close structural resemblance. The objective of the present work is to systematically investigate the influence of subtle structural modifications on celecoxib, focusing on its COX-2 inhibitory activity profile. A dataset comprising 375 analogues was curated based on the structural similarity with celecoxib. Molecular descriptors were calculated using RDKit and Mordred, followed by correlation analysis. Weak correlation was observed between the computed molecular descriptors and biological activity. Molecular docking studies were performed using Genetic Optimisation for Ligand Docking (GOLD). Critical interactions were identified by interaction analysis. Further, the Structure-Activity Landscape Index (SALI) analysis aided in identifying the activity cliffs in the dataset. The findings from the interaction analysis and SALI offer a comprehensive understanding of the Structure-Activity relationship of celecoxib analogues and deliver valuable insights for further lead optimization.
Indexed as
Identifiers
What Socratic holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the Socratic graph.