Comparative phytochemical, antibacterial, in-silico molecular docking and ADMET analysis of Cinnamomum camphora and Cinnamomum tamala ethanolic leaf extracts against Aeromonas salmonicida

The rapid growth of aquaculture has led to the prevalence of infectious diseases and antibiotic resistance. Therefore, new sustainable strategies are required to prevent this situation from growing. The present study evaluated the effect of ethanolic leaf extracts of Cinnamomum tamala (CTE) and Cinnamomum camphora (CCE) against Aeromonas salmonicida . Gas Chromatography-Mass Spectrometry (GC-MS) revealed the presence of total 43 and 56 compounds in CTE and CCE. Both extracts exhibited concentration dependent inhibition from 5 to 25 mg mL -1 . CCE showed inhibition zone of 15.33 ± 0.33 mm diameter and relative inhibition of 36.21 ± 0.50% at 25 mg mL -1 . Furthermore, MBC/MIC ratio of 4 suggested the bactericidal property of both the extracts. Correlation analysis revealed positive associations between antibacterial activity and several compounds, including camphor, vitamin E, eugenol and sesamin. Molecular docking predicted potential interactions of selected phytochemicals with FabI and MurA, structurally characterized Escherichia coli proteins as representative targets for A. salmonicida . Among the evaluated compounds, β-sitosterol exhibited the most favourable predicted interaction with MurA (docking score: -9.7). ADMET analysis provided preliminary in silico predictions and major phytochemicals complied with Lipinski’s rule of five (bioavailability score: 0.55), while molecular dynamics simulations (100 ns) suggested the relative stability of the predicted MurA–β-sitosterol complex under simulated conditions. MM-PBSA and MM-GBSA analyses estimated total binding free energies of -33.40 and − 25.99 kcal mol -1 , respectively These results provide preliminary computational insights and further biochemical, toxicological and in vivo studies are required to validate the efficacy, safety and practical applicability of these extracts under aquaculture conditions.