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Albendazole repurposing on VEGFR-2 for possible anticancer application: In-silico analysis
Nikita Maruti Gaikwad1, Pravin Digambar Chaudhari1, Karimunnisa Sameer Shaikh1
1Department of Pharmaceutics, Modern College of Pharmacy, Pune, Maharashtra, India.
Plos One
|August 16, 2023
Summary
Albendazole, an antihelmintic drug, shows potential as an anticancer agent by inhibiting vascular endothelial growth factor receptor-2 (VEGFR-2). Molecular studies confirm its stable binding, suggesting it as a promising angiogenesis inhibitor for cancer therapy.
Area of Science:
- Pharmacology
- Molecular Biology
- Drug Discovery
Background:
- Drug repurposing explores new therapeutic applications for existing medications.
- Albendazole, primarily an antihelmintic, is being investigated for anticancer properties.
- Vascular Endothelial Growth Factor Receptor-2 (VEGFR-2) is a key target in preventing tumor growth through angiogenesis inhibition.
Purpose of the Study:
- To investigate the molecular interaction between Albendazole and VEGFR-2.
- To evaluate Albendazole's potential as an angiogenesis inhibitor.
Main Methods:
- Molecular docking simulations to predict binding affinity and interactions.
- Molecular dynamics simulations to assess complex stability.
- Principal Component Analysis (PCA) to analyze molecular motion.
Main Results:
- Albendazole exhibited significant binding energy (ΔG = -7.12 kcal/mol) and inhibitory concentration (Ki = 6.04 μM) with VEGFR-2.
- Key hydrogen bonding interactions were identified between Albendazole and Asp1046 residue.
- Molecular dynamics and PCA confirmed the stable complex formation between Albendazole and VEGFR-2.
Conclusions:
- Albendazole demonstrates potent inhibitory activity against VEGFR-2.
- The drug shows promise as an angiogenesis inhibitor for cancer therapy.
- Further research into Albendazole for anticancer applications is warranted.
