Structure-based molecular screening and dynamic simulation of phytocompounds targeting VEGFR-2: a novel therapeutic approach for papillary thyroid carcinoma
Shuai Wang, Lingqian Zhang, Wenjun Zhang, Xiong Zeng, Jie Mei, Weidong Xiao, Lijie Yang
TL;DR
This study identifies two natural compounds that effectively target VEGFR-2, a key protein in thyroid cancer, suggesting potential new treatments for papillary thyroid carcinoma.
Contribution
The study introduces two novel phytocompounds from the African natural product database as promising VEGFR-2 inhibitors for PTC.
Findings
Two compounds, 17.3.1.7.8 and BMC_0005, showed strong VEGFR-2 inhibition with favorable binding energy and stability.
The compounds exhibited good ADMET properties, including solubility and low toxicity, aligning with drug development criteria.
Molecular simulations confirmed the structural stability of the compound-VEGFR-2 complexes.
Abstract
Papillary thyroid carcinoma (PTC) is the most prevalent type of thyroid cancer, with aggressive variants presenting major therapeutic challenges. Vascular endothelial growth factor receptor-2 (VEGFR-2) is a key regulator of tumor angiogenesis and is highly expressed in PTC, making it a promising target for therapeutic intervention. This highlights the potential of VEGFR-2 inhibition as an effective strategy for managing PTC. In this study, we employed virtual drug screening, molecular dynamics simulations, and binding free energy calculations to identify potential VEGFR-2 inhibitors from the African natural product database (AfroDb). Our virtual drug screening identified three lead compounds SA_0090, 17.3.1.7.8 and BMC_0005 with a docking scores of −9.04 kcal/mol, −8.96 kcal/mol, and −8.33 kcal/mol respectively, surpassing the control compound (−8.39 kcal/mol). Molecular dynamics…
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Taxonomy
TopicsComputational Drug Discovery Methods · Bioinformatics and Genomic Networks · Antioxidant Activity and Oxidative Stress