Molecular simulations of Taxawallin I inside classical taxol binding site of β-tubulin

A new taxoid Taxawallin I (1) along with two known taxoids (2–3) were isolated from methanolic bark extract of Taxus wallichiana Zucc. Structural characterization was confirmed by mass and NMR spectral techniques. Taxawallin I exhibited significant in-vitro anticancer activity against HepG2, A498, NCI-H226 and MDR 2780AD cancer lines. Tubulin binding assay was performed to assess its tubulin binding activity. Molecular docking analysis was performed to study the potential binding mode inside the taxol binding site of β-tubulin.

Graphical abstractA new taxoid Taxawallin I and two known taxoids from Taxus wallichiana Zucc. showed significant in-vitro cytotoxicity based on β-Tubulin over stability. Molecular docking study revealed significant molecular interactions.Figure optionsDownload full-size imageDownload as PowerPoint slide