Phytochemical Fingerprinting of Sanchezia nobilis Hook. F. Leaf Extract and Evaluation of Anxiolytic, Cytotoxic, and Antioxidant Activities In Vivo, In Vitro, and In Silico.

Present studies emphasize the pharmacological, toxicological, and molecular simulation studies of the potent phytoconstituents in the Sanchezia nobilis leaf extract (SNE) and its nonpolar and polar fractions. We identified 27 phytoconstituents in SNE using Gas Chromatography Mass Spectrometry (GC-MS), where aniline, dibutyl phthalate, and isoquinoline are noteworthy. Anxiolytic assessments by hole board test (HBT) and elevated plus maze test (EPMT) demonstrated dose-dependent effects of nonpolar and polar fractions of SNE. Both fractions also exhibited minimal cytotoxicity in brine shrimp lethality test. SNE crude extract demonstrated good antioxidant properties. In silico analysis revealed promising binding affinities of aniline and isoquinoline with target protein molecules responsible for anxiolytic and antidepressive effects. Molecular dynamics (MD) modelling and quantitative chemical-based DFT approaches confirmed satisfactory pharmacokinetics (PK) and toxicity profiles for the selected medications. HOMO-LUMO analysis highlighted the remarkable features of the chosen components. MD studies also supported aniline and isoquinoline as potential candidates requiring further pharmacological validation due to their interactions with chimeric alpha1GABAA receptor proteins. Our data provided promising drug-like phytoconstituents in the S. nobilis leaf offering future drug discovery in mental health treatment.