Phytochemical profiling and antioxidant capacity with multi target in silico and in vitro cytotoxicity screening of Lallemantia canescens

Abstract This study investigated the chemical characterization, molecular reactivities, and functional biological behaviors of Lallemantia canescens . Profiling via HPLC identified rosmarinic acid, catechin, and quercetin as the primary phenolic intermediates in methanol and acetone extracts, while headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry (HS-SPME/GC-MS) revealed beta-pinene, myrtenol, and pinocarvone as the predominant volatile constituents. Antioxidant reactivities revealed a higher radical scavenging capacity in the methanol extract. In biological efficacy screens, while both extracts exhibited low-to-moderate antimicrobial activities, the methanol extract demonstrated a more pronounced cytotoxicity against HT29 colon cancer cells. To elucidate the underlying macromolecular interaction mechanisms, in silico molecular docking analysis was conducted against the human PI3K, AKT1, and Bcl-2 target proteins, using Copanlisib, Capivasertib, and Venetoclax as pathway-specific reference controls. The major active intermediates exhibited favorable and comparable binding affinities within the target active sites. Specifically, catechin displayed strong binding energies against AKT1 at − 8.1 kcal/mol and PI3K at − 8.7 kcal/mol, while quercetin demonstrated high affinity against PI3K at − 9.1 kcal/mol, closely aligning with the respective reference inhibitors. These specific molecular interactions suggest that the bio-functional efficacy of L. canescens might be driven by its phenolic-rich chemical composition and potential multi-target modulation of apoptotic and survival pathways.