In-silico screening of bioactive compounds of Moringa oleifera as potential inhibitors targeting HIF-1α/VEGF/GLUT-1 pathway against breast cancer
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Neha Masarkar
Abstract
Objectives
Breast cancer is among the most heterogeneous and aggressive diseases and a foremost cause of death in women globally. Hypoxic activation of HIF-1α in breast cancers triggers the transcription of a battery of genes encoding proteins that facilitate tumor growth and metastasis and is correlated with a poor prognosis. Based on the reported cytotoxic and anti-cancer properties of Moringa oleifera (Mo), this study explores the inhibitory effect of bioactive compounds from M. oleifera and breast cancer target proteins HIF-1α, VEGF, and GLUT-1 in silico.
Methods
The X-ray crystallographic structures of HIF-1α, VEGF, and GLUT1 were sourced from the Protein Data Bank (PDB) and docked with 70 3D PubChem structures of bioactive compounds of M. oleifera using AutoDock Vina, and binding modes were analyzed using Discovery Studio. Five compounds with the highest binding energies were selected and further drug-likeness, oral bioavailability, ADME, and toxicity profiles were analyzed using SwissADME, ADMETSaR, and ADMETlab 3.0 web server.
Results
Out of the screened 70 bioactive compounds, the top five compounds with the best binding energies were identified namely Apigenin, Ellagic Acid, Isorhamnetin, Luteolin, and Myricetin with each receptor. Molecular docking results indicated that the ligands interact strongly with the target HIF-1α, VEGF, and GLUT-1 receptors through hydrogen bonds and hydrophobic interactions. These compounds showed favorable drug-like and pharmacokinetic properties, possessed no substantial toxicity, and were fairly bioavailable.
Conclusions
Results suggested that the compounds possess strong potential in developing putative lead compounds targeting HIF-1α that are safe natural plant-based drugs against breast cancer.
Acknowledgments
The authors would like to thank Ms. Mansi Ravi and Ms. Shivani Mishra, M.Sc. students, Department of Biotechnology, Awadhesh Pratap Singh University, Rewa (M.P.) for their enthusiasm in helping us review the literature and support.
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Research ethics: This is not applicable since it is an in-silico study and no human subjects were involved.
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Informed consent: This is not applicable since it is an in-silico study and no human subjects were involved.
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Author contributions: All authors have accepted responsibility for the entire content of this manuscript and approved its submission.
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Competing interests: The authors state no conflict of interest.
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Research funding: Not applicable.
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Data availability: The raw data can be obtained on request from the corresponding author.
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© 2024 Walter de Gruyter GmbH, Berlin/Boston
Articles in the same Issue
- Frontmatter
- Reviews
- Terpene-based novel invasomes: pioneering cancer treatment strategies in traditional medicine
- Mind-body practices for people living with dementia and their family carers: a systematic review
- Methodological advances in formulation and assay of herbal resources-based topical drug delivery systems
- Research Articles
- A potential therapeutic role of resveratrol in mitigating hepatotoxicity induced by paracetamol and alcohol
- A preclinical study on effect of betanin on sodium fluoride induced hepatorenal toxicity in Wistar rats
- Phytochemical characterization and evaluation of the biological activity spectrum of ethanolic fruit extract of Garcinia indica: a less explored plant of Ayurveda
- Scientific investigation on antibacterial, antioxidant, cytotoxic effects and TLC bioautography of Terminalia schimperiania stem bark extracts
- Albizia ferruginea (Guill. & Perr.) Benth. leaf abates deregulation of P53, IRS, HsD17β2, FTO, and CYP11a genes in polycystic ovarian syndrome rat
- Vernonia amygdalina aqueous leaf extract modulates metformin pharmacokinetics, inhibits CYP3A4 and CYP2C9 enzymes in streptozotocin-induced diabetic rats
- Quantitative determination of the antibacterial activity of licorice (Glycyrrhiza glabra) and tetracycline gel against Aggregatibacter actinomycetemcomitans (Aa), Porphyromonas gingivalis (Pg) and Prevotella intermedia (Pi) – a microbiological in vitro study
- In-silico screening of bioactive compounds of Moringa oleifera as potential inhibitors targeting HIF-1α/VEGF/GLUT-1 pathway against breast cancer
- Isolation, structural characterization, and molecular docking studies on the bioactive compound from n-Hexane extract of Emilia sonchifolia (L.) DC against the pancreatic cancer target Aurora 2 Kinase
- The impact of Omega-3 supplementation on arrhythmia reduction in acute coronary syndrome patients: a randomized clinical trial
- Evaluation of gastric tolerability for long-term use of diclofenac and celecoxib in male albino rats and potential gastroprotective benefits of royal jelly: a randomized controlled trial
- The efficacy of thread embedding acupuncture on pain score, neck disability index, and pressure pain threshold for myofascial pain therapy in the upper trapezius muscle
- Correction of hypoxic effects on target organs in pneumonia with phytotherapy
Articles in the same Issue
- Frontmatter
- Reviews
- Terpene-based novel invasomes: pioneering cancer treatment strategies in traditional medicine
- Mind-body practices for people living with dementia and their family carers: a systematic review
- Methodological advances in formulation and assay of herbal resources-based topical drug delivery systems
- Research Articles
- A potential therapeutic role of resveratrol in mitigating hepatotoxicity induced by paracetamol and alcohol
- A preclinical study on effect of betanin on sodium fluoride induced hepatorenal toxicity in Wistar rats
- Phytochemical characterization and evaluation of the biological activity spectrum of ethanolic fruit extract of Garcinia indica: a less explored plant of Ayurveda
- Scientific investigation on antibacterial, antioxidant, cytotoxic effects and TLC bioautography of Terminalia schimperiania stem bark extracts
- Albizia ferruginea (Guill. & Perr.) Benth. leaf abates deregulation of P53, IRS, HsD17β2, FTO, and CYP11a genes in polycystic ovarian syndrome rat
- Vernonia amygdalina aqueous leaf extract modulates metformin pharmacokinetics, inhibits CYP3A4 and CYP2C9 enzymes in streptozotocin-induced diabetic rats
- Quantitative determination of the antibacterial activity of licorice (Glycyrrhiza glabra) and tetracycline gel against Aggregatibacter actinomycetemcomitans (Aa), Porphyromonas gingivalis (Pg) and Prevotella intermedia (Pi) – a microbiological in vitro study
- In-silico screening of bioactive compounds of Moringa oleifera as potential inhibitors targeting HIF-1α/VEGF/GLUT-1 pathway against breast cancer
- Isolation, structural characterization, and molecular docking studies on the bioactive compound from n-Hexane extract of Emilia sonchifolia (L.) DC against the pancreatic cancer target Aurora 2 Kinase
- The impact of Omega-3 supplementation on arrhythmia reduction in acute coronary syndrome patients: a randomized clinical trial
- Evaluation of gastric tolerability for long-term use of diclofenac and celecoxib in male albino rats and potential gastroprotective benefits of royal jelly: a randomized controlled trial
- The efficacy of thread embedding acupuncture on pain score, neck disability index, and pressure pain threshold for myofascial pain therapy in the upper trapezius muscle
- Correction of hypoxic effects on target organs in pneumonia with phytotherapy