Background The traditional Indian medicine system, relies on natural ingredients, yet rising demand and adulteration concerns highlight the need for high-quality formulations. KB Yoga, combining Kiratatikta (Andrographis paniculata) and Bhringarāja (Eclipta prostrata), is traditionally used for liver disorders, including non-alcoholic fatty liver disease (NAFLD). Despite its therapeutic use, limited research exists on its phytochemistry and pharmacokinetics, necessitating studies to elucidate its bioactive components. Methods Kiratatikta and Bhringarāja were collected, authenticated, and processed into KB Yoga by mixing equal proportions of their powdered forms. The mixture was extracted in LC/MS grade methanol and analyzed using LC–MS/MS with acidified methanol–water gradients under optimized conditions. Negative ion mode detection facilitated phytochemical identification, while Swiss ADME was used to evaluate druglikeness, absorption, lipophilicity, and P-gp substrate status. Results LC–MS/MS identified 27 bioactive compounds, including nine andrographolide derivatives from Andrographis paniculata and wedelolactone and ecliptasaponin A from Eclipta prostrata. Seven compounds, such as scopoletin and resveratrol, demonstrated favorable drug-likeness with high solubility and lipophilicity, and three could cross the blood–brain barrier. Twelve compounds showed high gastrointestinal absorption without BBB permeability, while eight violated drug-likeness criteria, limiting their pharmacokinetic potential. Discussion The study highlights the synergistic potential of diterpenoids, flavonoids, and organic acids in KB Yoga for liver disorders. Computational ADMET profiling provided insights into solubility, lipophilicity, and P-gp substrate status, underscoring pharmacokinetic implications. These findings demonstrate the importance of integrating phytochemical analysis with computational and experimental validation to enhance Ayurvedic formulations and optimize their therapeutic applications in modern medicine. Conclusion The KB Yoga formulation analysis identified 27 key phytochemicals, including beneficial compounds like Andrographolide derivatives from Andrographis paniculata and Wedelolactone and cinnamic acid derivatives from Eclipta prostrata. Notably, Scopoletin and Andrograpanin stood out for their strong antioxidant, antiinflammatory, and liver-protective properties, highlighting the formulation's potential to support liver health and address conditions like NAFLD.

LC–MS-based phytochemical analysis and drug-likeness prediction of KB yoga: an ayurvedic polyherbal formulation

期刊论文
发表日期：

2026年6月15日

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Vivek Palengara,
P. B. Benil,
M. Deepak,
N. Manojkumar

摘要

Background

The traditional Indian medicine system, relies on natural ingredients, yet rising demand and adulteration concerns highlight the need for high-quality formulations. KB Yoga, combining Kiratatikta (Andrographis paniculata) and Bhringarāja (Eclipta prostrata), is traditionally used for liver disorders, including non-alcoholic fatty liver disease (NAFLD). Despite its therapeutic use, limited research exists on its phytochemistry and pharmacokinetics, necessitating studies to elucidate its bioactive components.

Methods

Kiratatikta and Bhringarāja were collected, authenticated, and processed into KB Yoga by mixing equal proportions of their powdered forms. The mixture was extracted in LC/MS grade methanol and analyzed using LC–MS/MS with acidified methanol–water gradients under optimized conditions. Negative ion mode detection facilitated phytochemical identification, while Swiss ADME was used to evaluate druglikeness, absorption, lipophilicity, and P-gp substrate status.

Results

LC–MS/MS identified 27 bioactive compounds, including nine andrographolide derivatives from Andrographis paniculata and wedelolactone and ecliptasaponin A from Eclipta prostrata. Seven compounds, such as scopoletin and resveratrol, demonstrated favorable drug-likeness with high solubility and lipophilicity, and three could cross the blood–brain barrier. Twelve compounds showed high gastrointestinal absorption without BBB permeability, while eight violated drug-likeness criteria, limiting their pharmacokinetic potential.

Discussion

The study highlights the synergistic potential of diterpenoids, flavonoids, and organic acids in KB Yoga for liver disorders. Computational ADMET profiling provided insights into solubility, lipophilicity, and P-gp substrate status, underscoring pharmacokinetic implications. These findings demonstrate the importance of integrating phytochemical analysis with computational and experimental validation to enhance Ayurvedic formulations and optimize their therapeutic applications in modern medicine.

Conclusion

The KB Yoga formulation analysis identified 27 key phytochemicals, including beneficial compounds like Andrographolide derivatives from Andrographis paniculata and Wedelolactone and cinnamic acid derivatives from Eclipta prostrata. Notably, Scopoletin and Andrograpanin stood out for their strong antioxidant, antiinflammatory, and liver-protective properties, highlighting the formulation's potential to support liver health and address conditions like NAFLD.