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<p>Carnosic acid, a diterpene phenolic constituent predominantly found in <i>Rosmarinus officinalis</i> L.&#xa0;(syn. of&#xa0;<i>Salvia rosmarinu</i>s Spenn.), Lamiaceae, is known for its potent antioxidant activity. In this context, the current study aimed to predict the peak carnosic acid concentration in <i>R. officinalis</i>, collected during the flowering period, using long short-term memory-based temporal modeling. The plants were harvested from October 2021 to March 2022, and their phenolic extracts were analyzed using UHPLC-DAD/ESI/MS. Moreover, the evaluation of the effect of the stage of collection on the antioxidant and antibacterial activities was assessed. Molecular docking studies were achieved to get insight into the inhibition mechanism behind carnosic acid’s antibacterial activity. The results showed that the temporal dataset demonstrates distinct patterns in carnosic acid biosynthesis, with the highest concentration occurring in mid-December, particularly during the anthesis (17.74&#xa0;mg/g). Furthermore, a significant positive correlation between carnosic acid and rosmarinic acid was identified, while the negative correlation was observed for carnosic acid and carnosol. The established predictive model demonstrates robust performance, forecasting concentration peaks with an average error of less than 8%. The antioxidant and antibacterial activities of <i>R. officinalis</i> extracts revealed significant temporal variability, closely linked to fluctuations in the chemical profiles, specifically the level of carnosic acid. The highest antioxidant activity was observed in December (with an IC<sub>50</sub> value of 38.37 ± 0.47&#xa0;µg/ml for the DPPH test, 81.93 ± 0.45&#xa0;µg/ml for the FRAP test, and 274.73 ± 1.04&#xa0;µg/ml for the TAC test). Similarly, the greatest antibacterial activity was found in December against <i>S. aureus</i>, <i>P. aeruginosa</i>, and <i>E. coli</i> with MIC values of 31.25&#xa0;mg/ml. Moreover, the molecular docking simulations on the active sites of <i>E. coli</i>, <i>S. aureus</i>, and <i>E. hirae</i> DNA gyrase B confirmed the experimental results. These findings suggest that the high carnosic acid concentration occurred during the mid-flowering (anthesis), and the biological activity is influenced by the harvest time. Therefore, understanding the seasonal variations in bioactive compound production is crucial for maximizing their potential benefit.</p> Graphical Abstract <p></p>

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Long Short-Term Memory-Based Temporal Modeling for Carnosic Acid Peak Prediction in Rosmarinus officinalis: A Deep Learning Approach, Biological Potential, and Molecular Docking

  • 期刊论文

  • 发表日期：

    2025年8月27日

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  • Meriem Rafya,
  • Rachid Ed-Daoudi,
  • Khadija El Gadali,
  • Aouatif Aboudia,
  • Naima Zehhar,
  • Abdelaziz Abbad,
  • Fatiha Benkhalti

摘要

Carnosic acid, a diterpene phenolic constituent predominantly found in Rosmarinus officinalis L. (syn. of Salvia rosmarinus Spenn.), Lamiaceae, is known for its potent antioxidant activity. In this context, the current study aimed to predict the peak carnosic acid concentration in R. officinalis, collected during the flowering period, using long short-term memory-based temporal modeling. The plants were harvested from October 2021 to March 2022, and their phenolic extracts were analyzed using UHPLC-DAD/ESI/MS. Moreover, the evaluation of the effect of the stage of collection on the antioxidant and antibacterial activities was assessed. Molecular docking studies were achieved to get insight into the inhibition mechanism behind carnosic acid’s antibacterial activity. The results showed that the temporal dataset demonstrates distinct patterns in carnosic acid biosynthesis, with the highest concentration occurring in mid-December, particularly during the anthesis (17.74 mg/g). Furthermore, a significant positive correlation between carnosic acid and rosmarinic acid was identified, while the negative correlation was observed for carnosic acid and carnosol. The established predictive model demonstrates robust performance, forecasting concentration peaks with an average error of less than 8%. The antioxidant and antibacterial activities of R. officinalis extracts revealed significant temporal variability, closely linked to fluctuations in the chemical profiles, specifically the level of carnosic acid. The highest antioxidant activity was observed in December (with an IC50 value of 38.37 ± 0.47 µg/ml for the DPPH test, 81.93 ± 0.45 µg/ml for the FRAP test, and 274.73 ± 1.04 µg/ml for the TAC test). Similarly, the greatest antibacterial activity was found in December against S. aureus, P. aeruginosa, and E. coli with MIC values of 31.25 mg/ml. Moreover, the molecular docking simulations on the active sites of E. coli, S. aureus, and E. hirae DNA gyrase B confirmed the experimental results. These findings suggest that the high carnosic acid concentration occurred during the mid-flowering (anthesis), and the biological activity is influenced by the harvest time. Therefore, understanding the seasonal variations in bioactive compound production is crucial for maximizing their potential benefit.

Graphical Abstract