3D-QSAR and Docking Study of Indolocarbazole Compounds as Tie-2 Inhibitors
Author Information
Author(s): Tian Yuanxin, Xu Jian, Zhonghuang Zhu, Zhengguang Zhang, Jiajie Wu Shuguang
Primary Institution: Southern Medical University
Hypothesis
To investigate the structure-activity correlation of indolocarbazole series compounds and modify them to improve their selectivity and activity.
Conclusion
The study successfully constructed predictive 3D-QSAR models and elucidated the binding modes of indolocarbazole compounds with Tie-2, providing insights for designing new inhibitors.
Supporting Evidence
- The CoMFA model had a high cross-validated square correlation coefficient q2 of 0.823.
- The CoMSIA model also showed good predictability with a q2 value of 0.804.
- Both models provided insights into the structure-activity relationship of the compounds.
Takeaway
Scientists studied some special compounds to see how they work against cancer and found ways to make them even better.
Methodology
3D-QSAR models were built using CoMFA and CoMSIA methods, and molecular docking was performed to confirm the results.
Limitations
The study could not obtain 3D-QSAR models for some compounds that were potent against VEGFR2.
Statistical Information
Statistical Significance
p<0.05
Digital Object Identifier (DOI)
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