In silico Analysis of Anti-asthmatic Potential of Phytochemicals from Moringa oleifera against S-nitrosoglutathione reductase and Interleukin-13

Bello; IA; AbdulHammed; Akintoye; JO; Ismail; UT; Salis; MA

doi:10.56201/ijccp.v11.no1.2025.pg19.56

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In silico Analysis of Anti-asthmatic Potential of Phytochemicals from Moringa oleifera against S-nitrosoglutathione reductase and Interleukin-13

Bello, IA, AbdulHammed, M, Akintoye, JO, Ismail, UT, and Salis, MA

Abstract

Asthma and inflammatory diseases remain major global health challenges, necessitating the search for novel therapeutic agents. Conventional treatments often come with limitations such as side effects and resistance, highlighting the need for alternative solutions. Natural compounds derived from medicinal plants have gained attention for their potential in drug discovery due to their diverse bioactive properties. Moringa oleifera is widely known for its medicinal properties, including its anti-inflammatory and antioxidant effects. This study employed computer-aided drug design to evaluate the effectiveness of phytochemicals derived from Moringa oleifera as potential inhibitors of GSNOR (PDB ID: 3QJ5) and IL-13 (PDB ID: 5L6Y). Reported phytochemicals isolated from Moringa oleifera were screened via molecular docking simulation using the PyRx docking tool against S-Nitrosoglutathione Reductase (GSNOR) (PDB ID: 3QJ5) and Interleukin-13 (IL-13) (PDB ID: 5L6Y), followed by ADMET profiling, drug-likeness, oral bioavailability, and bioactivity profiles. The results identified fucosterol (-8.8 kcal/mol), cholest-5-en-3-ol (-8.6 kcal/mol), ketocampesterol (-8.4 kcal/mol), ketositosterol (-8.3 kcal/mol), and poriferasterol (-8.2 kcal/mol) as potent inhibitors of GSNOR , while Fucosterol (-7.7 kcal/mol), Luteolin (-7.2 kcal/mol), and Flavylium (-7.2 kcal/mol) exhibited strong binding affinities against IL-13. These compounds demonstrated better interactions compared to the standard drugs Hydrocortisone (-7.8 kcal/mol) and Theophylline (-5.7 kcal/mol) against GSNOR and Hydrocortisone (-6.1 kcal/mol) and Theophylline (-4.4 kcal/mol) against IL-13, indicating their potential as effective inhibitors. Additionally, they possessed favorable ADMET properties, including good oral absorption, low toxicity, and high bioavailability. This research implied that the phytochemicals from M. oleifera are rich in bioactive compounds useful in the manage

Keywords

Moringa oleifera; AsthmaDrug discovery; Phytochemicals; S-Nitrosoglutathione

References

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In silico Analysis of Anti-asthmatic Potential of Phytochemicals from Moringa oleifera against S-nitrosoglutathione reductase and Interleukin-13

Abstract

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