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Exploring the Therapeutic Potential of Moringa oleifera Against Lung Cancer Through Network Modeling and Molecular
Anuj Singh1, Deepak Ohri1, Olaf Wolkenhauer2,3,4
1Amity Institute of Biotechnology, Amity University, Lucknow 226028, India.
Abstract:
Lung cancer remains the leading cause of cancer-related mortality worldwide, with significant resistance to conventional therapies, highlighting the urgent need for novel therapeutic strategies. Moringa oleifera (M. oleifera), a medicinal plant rich in diverse bioactive compounds, has shown promising potential for anti-lung carcinoma activity. This study investigates the molecular mechanisms underlying the therapeutic effects of M. oleifera bioactive compounds for their anti-lung cancer activities through an integrated network modeling and molecular docking approach. By constructing comprehensive compound-target-lung cancer pathway networks, we aim to elucidate the multitarget pharmacology of M. oleifera compounds, providing valuable insights into their potential as therapeutic candidates. Computational pipeline was applied to identify 180 phytochemicals from M. oleifera, filtered using Lipinski's Rule of Five and ADMET properties, resulting in 10 lead compounds followed by their potential biological target proteins in regulating lung cancer progression. We identified 80 targeted proteins involved in lung cancer, with EGFR being the most enriched in pathway enrichment analysis. In the molecular docking analysis, caffeic acid showed the highest binding score (-28.97 kcal/mol) with EGFR forming stable complex during molecular dynamics simulations compared to the known EGFR inhibitor 'erlotinib'. The overall results suggest that caffeic acid, a key bioactive compound in M. oleifera, is an EGFR-mediated oncogenic signaling inhibitor for lung cancer therapy, warranting further experimental validation to translate these findings into clinical applications.
Insights
Moringa oleifera compounds show potential against lung cancer. Caffeic acid, a key compound, effectively inhibits EGFR signaling, suggesting a new therapeutic avenue for lung carcinoma.
Area of Science:
- Phytochemistry
- Computational Biology
- Oncology
Background:
- Lung cancer is a leading cause of cancer mortality with therapy resistance.
- Moringa oleifera shows promise for anti-lung carcinoma activity.
- Novel therapeutic strategies are urgently needed.
Purpose of the Study:
- Investigate molecular mechanisms of Moringa oleifera's anti-lung cancer effects.
- Elucidate multitarget pharmacology of Moringa oleifera compounds.
- Identify potential therapeutic candidates for lung cancer.
Main Methods:
- Integrated network modeling and molecular docking.
- Phytochemical identification and filtering (Lipinski's Rule of Five, ADMET).
- Compound-target-lung cancer pathway network construction.
Main Results:
- Identified 180 phytochemicals, filtered to 10 lead compounds.
- Identified 80 lung cancer-related target proteins, with EGFR enrichment.
- Caffeic acid demonstrated high binding affinity to EGFR, surpassing erlotinib.
Conclusions:
- Moringa oleifera's caffeic acid acts as an EGFR-mediated oncogenic signaling inhibitor.
- This compound shows potential for lung cancer therapy.
- Further experimental validation is recommended for clinical translation.
