Integrated Profiling by Gc-Ms And in Silico Evaluation of The Bioactive Components of The Ethanolic Extract of Capparis Spinosa L.: Pharmacokinetic, Toxicological and Molecular Docking Perspectives
Abstract
Background: The caper plant (Capparis spinosa) is a medicinal plant known for various pharmacological properties that largely reflect its rich chemical composition. This research sought to determine the chemical components of the plant's ethanolic extract by gas chromatography-mass spectrometry (GC-MS) and to assess the physicochemical characteristics, pharmacokinetic profile, itoxicity., andl anti-inflammatoryl potential of the most abundant compounds in the extract through (in silico) analysis.
Methods: Aerial parts of (C. spinosa) were collected from Babylon Governorate, Iraq, and extracted using 95% ethanol via maceration for 24 hours. GC-MS analysis was performed using an Agilent system. The major chemical constituents were evaluated using SwissADME to predict physicochemical and pharmacokinetic properties, ProTox-3 to assess toxicity, and CD-Dock2 to conduct molecular docking studies with the cyclooxygenase-2 (COX-2) enzyme. Results: GC-MS analysis revealed the presence of several volatile phytochemicals, with the most chromatographically abundant compounds being: dodecenol(Z) isomers (34.63%, 20.31%, 14.47%), cis-vaccenic acid (15.87%), and N-hexadecanoic acid (9.74%). Furthermore, the computational analysis showed physicochemical properties consistent with Lipinski's five-part rule for the studied compounds. The SwissADME program predicted high gastrointestinal absorption and acceptable drug profiles if taken orally. The ProTox-3 program showed relatively low acute toxicity for most of the studied compounds. Molecular simulations also showed moderate interaction with the active site of the cyclooxygenase enzyme (COX-2), with hexadecanoic acid exhibiting the strongest binding affinity among the studied chemical substituents. In conclusion, Investigations utilizing gas chromatography-mass spectrometry (GC-MS) and computational methods revealed that the ethanolic extract of C. spinosa is abundant in biologically significant fatty acids and long-chain alcohols that demonstrate encouraging pharmacological effects and anti-inflammatory capabilities. These results support further experimental studies to validate the identified compounds as potential natural therapeutic agents.
How to Cite This Article
Marwa Ahmed Ibraheem (2026). Integrated Profiling by Gc-Ms And in Silico Evaluation of The Bioactive Components of The Ethanolic Extract of Capparis Spinosa L.: Pharmacokinetic, Toxicological and Molecular Docking Perspectives . International Journal of Biological and Biomedical Research (IJBBMR), 2(5), 25-32. DOI: https://doi.org/10.54660/IJBBR.2026.2.5.25-32