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Background <p>Chronic oxidative stress is linked to diseases such as cardiovascular conditions, diabetes, and neurological disorders. Chronic inflammation is related to disorders such as arthritis, asthma, and inflammatory bowel disease. Increasing research indicates that polyherbal formulations effectively mitigate oxidative stress and inflammation. This work focuses on the GC–MS, antioxidant, anti-inflammatory, molecular docking, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity), and molecular dynamics analyses of the polyherbal formulation (PHF), derived from <i>Mangifera indica, Psidium guajava, Cymbopogon citratus, and Azadirachta indica</i> (MPCA).</p> Results <p>GC–MS results indicated that the principal compounds include capsaicin (CAP) (5.85%), 5,5-diethylspiro [2.3]hexan-4-one (SHD) (5.40%), chlorogenic acid (CLA) (5.42%), and cyclohexanone, 2-(2-propenyl)- (CLP) (5.70%). MPCA-PHF has higher antioxidant activity in DPPH assays (IC<sub>50</sub>, 22.47 ± 0.16&#xa0;µg/mL) but lower when compared to ascorbic acid in the FRAP assay. Indomethacin had better activity compared to MPCA-PHF in terms of membrane stabilisation, but MPCA-PHF is more efficacious in the heat-induced haemolysis assay (IC<sub>50</sub>, 377.98 ± 2.66&#xa0;μg/mL) compared to indomethacin (IC<sub>50</sub>, 549.97 ± 0.60&#xa0;µg/mL). CAP and CLA had the highest binding affinities of −&#xa0;8.4 and −&#xa0;8.6&#xa0;kcal/mol, signifying robust interactions with the target proteins 2X08 and 1CX2. The MD simulation demonstrated that the hit compound exhibited a stable and flexible structure with the 2XO8 protein. Furthermore, the MPCA PHF compounds exhibited favourable ADMET predictions.</p> Conclusions <p>The polyherbal formulation demonstrated significant antioxidant and anti-inflammatory activity, corroborated by molecular docking and dynamics experiments indicating favourable ADMET characteristics, thereby positioning it as a viable candidate for preclinical and clinical research.</p>

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GC–MS, antioxidant, anti-inflammatory and in silico studies of the polyherbal formulation containing Mangifera indica, Psidium guajava, Cymbopogun citratus and Azadirachta indica

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  • 发表日期：

    2025年5月21日

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  • Ifeanyi Edozie Otuokere,
  • Julian Ibeji Iheanyichukwu,
  • Onuchi Marygem. Mac-kalunta,
  • Chinedum Ifeanyi Nwankwo,
  • Comfort Michael Ngwu,
  • Stella Mbanyeaku Ufearoh,
  • Brendan Chidozie Asogwa,
  • Henry Chibueze Osiagor,
  • Chukwuebuka Joseph Amajioyi

摘要

Background

Chronic oxidative stress is linked to diseases such as cardiovascular conditions, diabetes, and neurological disorders. Chronic inflammation is related to disorders such as arthritis, asthma, and inflammatory bowel disease. Increasing research indicates that polyherbal formulations effectively mitigate oxidative stress and inflammation. This work focuses on the GC–MS, antioxidant, anti-inflammatory, molecular docking, ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity), and molecular dynamics analyses of the polyherbal formulation (PHF), derived from Mangifera indica, Psidium guajava, Cymbopogon citratus, and Azadirachta indica (MPCA).

Results

GC–MS results indicated that the principal compounds include capsaicin (CAP) (5.85%), 5,5-diethylspiro [2.3]hexan-4-one (SHD) (5.40%), chlorogenic acid (CLA) (5.42%), and cyclohexanone, 2-(2-propenyl)- (CLP) (5.70%). MPCA-PHF has higher antioxidant activity in DPPH assays (IC50, 22.47 ± 0.16 µg/mL) but lower when compared to ascorbic acid in the FRAP assay. Indomethacin had better activity compared to MPCA-PHF in terms of membrane stabilisation, but MPCA-PHF is more efficacious in the heat-induced haemolysis assay (IC50, 377.98 ± 2.66 μg/mL) compared to indomethacin (IC50, 549.97 ± 0.60 µg/mL). CAP and CLA had the highest binding affinities of − 8.4 and − 8.6 kcal/mol, signifying robust interactions with the target proteins 2X08 and 1CX2. The MD simulation demonstrated that the hit compound exhibited a stable and flexible structure with the 2XO8 protein. Furthermore, the MPCA PHF compounds exhibited favourable ADMET predictions.

Conclusions

The polyherbal formulation demonstrated significant antioxidant and anti-inflammatory activity, corroborated by molecular docking and dynamics experiments indicating favourable ADMET characteristics, thereby positioning it as a viable candidate for preclinical and clinical research.