International Journal of Biological and Biomedical Research

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

Marwa Ahmed Ibraheem¹

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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.  

Keywords: Caper plantGC–MSPhytochemicalsSwissADMEProTox-3Molecular DockingCOX-2Drug-likenessAnti-inflammatory

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