AI Article Synopsis
- Sunitinib is a powerful anti-cancer drug that inhibits VEGFR-2 but has side effects like heart toxicity and hypothyroidism.
- Researchers are using a method called scaffold hopping, along with the admetSAR server, to improve Sunitinib's properties to reduce these side effects.
- After optimizing the drug, two new compounds showed strong effectiveness against the VEGFR-2 receptor while having less cardiotoxicity and thyrotoxicity, making them promising candidates for future angiogenic inhibitor development.
Article Abstract
Unlabelled: Sunitinib is a potent anti-cancer scaffold that acts as a VEGFR-2 inhibitor. Although the scaffold exhibits potent anti-cancer activity, it is cardiotoxic and also induces hypothyroidism. The current research aims to optimize the Sunitinib for cardio-toxicity and thyro-toxicity by scaffold hopping approach using the admetSAR server. The server has optimized the physico-chemical properties of Sunitinib, which were contributing to the cardiotoxicity and thyro-toxicity. The library of the optimized compounds was further screened by the molecular docking studies and results were validated by the MD simulation and DFT analysis for VEGFR-2 inhibition. Compounds and exhibited the highest affinity to VEGFR-2 receptor with minimal cardiotoxicity and thyro-toxicity. These two compounds could be the starting point for the further discovery of angiogenic inhibitors.
Supplementary Information: The online version contains supplementary material available at 10.1007/s40203-022-00125-1.
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|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9250587 | PMC |
| http://dx.doi.org/10.1007/s40203-022-00125-1 | DOI Listing |
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