Novel Nitrogen-Containing Fused Heterocyclic Cyclooxygenase Inhibitors

Four novel nitrogen-containing fused heterocycles were identified as potent dual COX-1/2 inhibitors, surpassing the reference drug celecoxib in vitro. The dataset includes promising preclinical candidates validated by in vivo studies showing antinociceptive and antiedema efficacy. It was authored by Li He and last updated on figshare in May 2026.

Use Cases

• Virtual screening of compound libraries based on the novel nitrogen-containing fused heterocycle chemotype.
• Structure-based design of COX inhibitors based on the reported molecular scaffold.
• Evaluating in vitro IC50 values for COX-1 and COX-2 inhibition based on the reported biological activity data.
• Assessing in vivo therapeutic potential for pain and inflammation based on the antinociceptive and antiedema efficacy results.

Strengths

• Includes specific IC50 values for COX-1 (26.4–43.8 nM) and COX-2 (17.4–31.1 nM) inhibition for four lead compounds.
• Reports in vivo validation of therapeutic potential, including oral bioavailability (12.4% for compound 73) and lack of overt toxicity.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Combining virtual screening and structure-based design, followed by in vitro and in vivo biological activity evaluation.

Freshness

Last updated 2026-05-07 08:43:41; freshness should be verified.