Electrospun chitosan/PVA nonwoven nanofiber mats functionalized with Lippia abyssinica extract: Molecular docking-assisted design and structure–property optimization

Abstract

Electrospun nonwoven mats are advanced platforms for applications requiring controlled moisture transport, mechanical integrity, and tailored surface properties. In this study, molecular docking was used to predict the compatibility of Lippia abyssinica ( L. abyssinica ) phytochemicals with chitosan (CH)/polyvinyl alcohol (PVA) nonwoven matrices. Gas chromatography–mass spectrometry (GC-MS) identified germacrene D (33.43%), linalool (24.62%), α-pinene (6.66%), β-caryophyllene (6.2%), 1,8-cineole (5.7%), thymol (5.4%), palmitic acid (4.82%), and γ-terpinene (4.5%) as the dominant extract constituents. Docking simulations revealed strong binding affinities of major phytochemicals toward wound-related targets, with 1,8-cineole showing the highest affinity (−12.4 kcal/mol). Fourier-transform infrared spectroscopy (FTIR) identified a characteristic C=N crosslinking band at 1621 cm -1 , while X-ray diffraction (XRD) showed a slight reduction in peak intensity from 19.5 to 18.9 a.u., confirming successful phytochemical incorporation while preserving the semi-crystalline structure. Scanning electron microscopy (SEM) confirmed uniform, bead-free fiber morphology with mean diameters of 134 –153 nm. Water vapor transmission rate (WVTR) increased from 1650 to 2100 g m -2 day -1 , indicating enhanced moisture management. Incorporation of the extract significantly improved mechanical performance, increasing tensile strength from 1.4 to 5.6 MPa and elongation at break from 38.5% to 59%. Controlled release studies showed sustained diffusion of phytochemicals, reaching 70% over 72 hours. The functionalized mats supported fibroblast viability (118% in CCK-8 assay) and achieved 95.2% wound closure at day 15 in a full-thickness excisional wound model, with 87% collagen deposition. Overall, this work establishes a docking-informed structure–interaction–property framework linking plant extract chemistry to electrospun CH/PVA textile performance for biomedical applications.