Exploring the Phytochemical Composition and Biological Activities of Pilea microphylla (L.) Liebm. (Urticaceae): A Combined Experimental and In Silico Molecular Docking Investigation

Abstract

Pilea microphylla (L.) Liebm. is a well-known medicinal plant belonging to the Urticaceae family. Despite its widespread use in traditional medicine, the chemical composition and biological activities of P. microphylla extracts collected in Vietnam have not been fully documented. The chemical components of the ethanolic extract obtained from P. microphylla whole plants are reported here for the first time using gas chromatography-mass spectrometry (GC-MS) analysis, revealing 62 constituents that account for 95.4% of this extract, with β-sitosterol (14.3%), cis-phytol (13.1%), tetrahydroedulan B (12.6%), hentriacontane (5.8%), and neophytadiene (5.6%) as dominant compounds. Additionally, approximately 45 metabolites have been reported from P. microphylla in the literature. The extract exhibited significant xanthine oxidase (XO) inhibition (IC50 = 74.12 ± 1.58 μg/mL) and nitric oxide (NO) production inhibition (IC50 = 61.29 ± 1.79 μg/mL). Molecular docking studies examined the binding interactions between 105 phytochemicals and the active sites of inducible nitric oxide synthase (iNOS) (PDB ID: 3E7G), interleukin (IL)-1β (PDB ID: 8C3U), and XO (PDB ID: 3NVY), with binding energies ranging from -5.4 to -11.3 kcal/mol, -5.0 to -8.8 kcal/mol, and -5.0 to -10.0 kcal/mol, respectively, indicating the anti-inflammatory and anti-XO potential of this species. These findings underscore the promising therapeutic applications of P. microphylla extracts for treating inflammatory and gout-related conditions.