Establishment of Callus Cultures from Dalbergia sissoo Leaf Explants for Production of Skin Therapeutics: An In Vitro and In Silico Study

<i>Dalbergia sissoo</i> is a commercially exploited timber tree also known for its varied phytochemical constituents holding significant importance in folk medicines with documented biological properties. The present study reports the establishment of callus cultures from its leaf explants for the in vitro production of skin therapeutics. The growth parameters of the callus cultures were calculated. The antioxidant potential of the methanolic extracts of leaf and its callus cultures was evaluated through DPPH assay. Calli at third subculture stage showed the highest antioxidant potential (IC₅₀ 273 ± 14.14 µg/mL). A comparative analysis of phytochemical composition was performed using Gas Chromatography-Mass Spectrometry (GC-MS) which revealed the presence of potential skin therapeutic compounds. Out of 146 compounds, only 15 are unique to leaf explants, with the rest being produced in callus cultures. ADME predictions of potential compounds showed their drug likeness properties. The molecular docking of selected phytochemicals such as Chondrillasterol, Stearic acid, and n-Hexadecanoic acid against the tyrosinase enzyme showed better binding affinities than the reference drug (Kojic acid). Molecular dynamics simulation also showed stable conformations of the docked complexes with the target protein. Overall, these investigations unveil for the first time the successful in vitro production of skin therapeutics from <i>D. sissoo</i>, ensuring the sustainable and conservation-friendly utilization of its biomass for medicinal purposes.