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<p>Medicinal plants have long served as a rich reservoir of bioactive compounds. Increasing global focus on natural therapies has intensified efforts to develop safer and more efficient drugs from plant derived compounds. <i>Ficus racemosa</i> has been extensively employed in traditional medicine systems for its therapeutic potential in managing a variety of pathological conditions. The antioxidant potential of sphingosine isolated from the leaves of <i>F. racemosa</i> was evaluated using DPPH, ion chelating and ABTS radical scavenging assays, which demonstrated significant activity. Sphingosine exhibited strong activity with IC₅₀ values of 59.07&#xa0;µg/mL (DPPH), 53.35&#xa0;µg/mL (ABTS), and 53.79&#xa0;µg/mL (ion chelation), compared to standard antioxidants quercetin (51.71&#xa0;µg/mL), ascorbic acid (34.89&#xa0;µg/mL), and EDTA (42.02&#xa0;µg/mL), respectively. Sphingosine also exhibits broad-spectrum antimicrobial properties. <i>In vitro</i> cytotoxicity was assessed against KB oral cancer cell, with IC₅₀ values recorded at 121.01&#xa0;µg/mL, indicating strong cytotoxicity. Density Functional Theory (DFT) calculations at the B3LYP/6-311 + + G(d, p) basis set were employed to obtain the optimized geometries and molecular electrostatic potential (MEP) surfaces of the bioactive compound. Frontier Molecular Orbital (FMO) analysis revealed HOMO and LUMO energies of − 6.013&#xa0;eV and 0.391&#xa0;eV, respectively, with an energy gap (ΔE) of 6.403&#xa0;eV, indicating high chemical reactivity. The calculated MEP values ranged from − 7.755 to + 7.755 a.u., highlighting regions of electrophilic and nucleophilic activity, predominantly around oxygen and hydrogen atoms. Molecular docking analysis of sphingosine showed strong interaction with two key proteins implicated in oral cancer, ARRB1 and CALM3 with a binding energy value of -7.3 ranging and − 6.3&#xa0;kcal/mol respectively. These findings support the potential of bioactive sphingosine as antimicrobial and anticancer drug.</p>

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Bioactive Sphingosine from Ficus racemosa: Isolation, Structural Elucidation, DFT Studies and Cytotoxic Potential against Oral Carcinoma Cells Via in Vitro and in Silico Approaches

  • 期刊论文

  • 发表日期：

    2026年2月3日

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  • Rajesh Dhakshinamoorthy,
  • Sonia Kesavan,
  • Aruna Sharmili Sundararaj,
  • Jayashree Shanmugam,
  • Saravanan Ramachandran,
  • Sangeetha Mohan,
  • Sekar Vijayakumar

摘要

Medicinal plants have long served as a rich reservoir of bioactive compounds. Increasing global focus on natural therapies has intensified efforts to develop safer and more efficient drugs from plant derived compounds. Ficus racemosa has been extensively employed in traditional medicine systems for its therapeutic potential in managing a variety of pathological conditions. The antioxidant potential of sphingosine isolated from the leaves of F. racemosa was evaluated using DPPH, ion chelating and ABTS radical scavenging assays, which demonstrated significant activity. Sphingosine exhibited strong activity with IC₅₀ values of 59.07 µg/mL (DPPH), 53.35 µg/mL (ABTS), and 53.79 µg/mL (ion chelation), compared to standard antioxidants quercetin (51.71 µg/mL), ascorbic acid (34.89 µg/mL), and EDTA (42.02 µg/mL), respectively. Sphingosine also exhibits broad-spectrum antimicrobial properties. In vitro cytotoxicity was assessed against KB oral cancer cell, with IC₅₀ values recorded at 121.01 µg/mL, indicating strong cytotoxicity. Density Functional Theory (DFT) calculations at the B3LYP/6-311 + + G(d, p) basis set were employed to obtain the optimized geometries and molecular electrostatic potential (MEP) surfaces of the bioactive compound. Frontier Molecular Orbital (FMO) analysis revealed HOMO and LUMO energies of − 6.013 eV and 0.391 eV, respectively, with an energy gap (ΔE) of 6.403 eV, indicating high chemical reactivity. The calculated MEP values ranged from − 7.755 to + 7.755 a.u., highlighting regions of electrophilic and nucleophilic activity, predominantly around oxygen and hydrogen atoms. Molecular docking analysis of sphingosine showed strong interaction with two key proteins implicated in oral cancer, ARRB1 and CALM3 with a binding energy value of -7.3 ranging and − 6.3 kcal/mol respectively. These findings support the potential of bioactive sphingosine as antimicrobial and anticancer drug.