<p>PASS prediction of the KTP and its degradants.</p>

An in-silico investigation by Protyoi Chakraborty, uploaded to figshare in May 2026, examines the spectral, physicochemical, biological, and toxicological properties of two Nonsteroidal Anti-inflammatory drugs (NSAIDs) and their major degradants. Computational methods, including density functional theory, molecular docking, and MD simulation, were employed to analyze compounds like Ketoprofen (KTP) and Ibuprofen (IBP). The dataset includes results from ADMET and PASS predictions to compare biological and toxicological parameters.

Use Cases

• Predicting carcinogenic, nephrotoxic, and hematotoxic properties of drug degradants based on PASS prediction results mentioned in the description.
• Analyzing binding affinity and molecular interaction modes against the Cyclooxygenase-2 receptor based on molecular docking and MD simulation data.
• Comparing HOMO-LUMO energy gaps and other spectral properties of compounds based on density functional theory calculations.
• Evaluating ADMET (Absorption, Distribution, Metabolism, Excretion, Toxicity) parameters for pharmaceutical safety assessment.

Strengths

• Includes results from a 100-ns Molecular Dynamics simulation, demonstrating complex stability.
• Provides specific HOMO-LUMO energy gap values for compounds, such as 3.806 eV for KTP1 and 6.063 eV for IBP2.
• Data is shared under a permissive CC-BY-4.0 license, allowing for reuse and modification.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is very small (5.5 KB), indicating limited scope and likely a summary of results rather than raw computational outputs.

Provenance

Source

figshare

Collection Method

Computational investigation using density functional theory (B3LYP/6-31g+(d,p) basis set), molecular docking, MD simulation, and PASS prediction.

Time Range

Publication date is 2026-05-06; temporal coverage of the underlying research is not specified.

Freshness

Last updated 2026-05-06 17:34:00; freshness should be verified.

Geography

Geographic scope of the study is not specified.