ArticleInternational journal of molecular sciences2014
In silico discovery of potential VEGFR-2 inhibitors from natural derivatives for anti-angiogenesis therapy.
Article in International journal of molecular sciences, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed, 60 citations in OpenAlex.
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- Ligand-Based Pharmacophore Modeling, Molecular Docking, and Molecular Dynamic Studies of Dual Tyrosine Kinase Inhibitor of EGFR and VEGFR2.International journal of molecular sciences · 2020Article
- A marine sponge associated fungal metabolite monacolin X suppresses angiogenesis by down regulating VEGFR2 signaling.RSC advances · 2019Article
- In Silico Investigation of the Anti-Tumor Mechanisms of Epigallocatechin-3-Gallate.Molecules (Basel, Switzerland) · 2019Article
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- Discovery of a Potential HER2 Inhibitor from Natural Products for the Treatment of HER2-Positive Breast Cancer.International journal of molecular sciences · 2016Article
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Angiogenesis is the growth of new capillaries from existing blood vessels that supply oxygen and nutrients and provide gateways for immune surveillance. Abnormal vessel growth in term of excessive angiogenesis is a hallmark of cancer, inflammatory and eye diseases. VEGFR-2 (vascular endothelial growth factor receptor 2) dominating the process of angiogenesis has led to approval of therapeutic inhibitors and is becoming a promising target for anti-angiogenic drugs. Notwithstanding these successes, the clinical use of current VEGFR-2 blockers is more challenging than anticipated. Taking axitinib as a reference drug, in our study we found three potent VEGFR-2 inhibitors (ZINC08254217, ZINC08254138, and ZINC03838680) from natural derivatives. Each of the three inhibitors acquired a better grid score than axitinib (-62.11) when docked to VEGFR-2. Molecular dynamics simulations demonstrated that ZINC08254217- and ZINC08254138-VEGFR-2 complexes were more stable than axitinib. Similar to bind free energy for axitinib (-54.68 kcal/mol), such for ZINC03838680, ZINC08254217, and ZINC08254138 was -49.37, -43.32, and -32.73 kcal/mol respectively. These results suggested these three compounds could be candidate drugs against angiogenesis, with comparable VEGFR-2 binding affinity of axitinib. Hence findings in our study are able to provide valuable information on discovery of effective anti-angiogenesis therapy.
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