Novel Quinazoline Derivatives With Anticancer And ADMET Predictions

Manisha Mane's 2026 study details a library of 22 novel 4-quinazolinyloxymethyl-3-aniline amide derivatives synthesized and characterized for anticancer activity. The dataset includes results from molecular docking studies against VEGFR2 (PDB ID: 3VHE), ADMET predictions, and 100 ns molecular dynamics simulations for stability analysis.

Use Cases

• Train models to predict anticancer activity on MCF-7 and A549 cell lines from synthesized compound structures.
• Analyze ADMET predictions, including Ames toxicity and Lipinski's rule of five compliance, across the 22 derivative compounds.
• Validate molecular docking interaction scores against the standard drug sorafenib using the provided PDB ID 3VHE.
• Study the stability of docked complexes, such as molecule 7k, using the 100 ns molecular dynamics simulation results.

Strengths

• Contains experimental results for 22 synthesized and characterized quinazoline derivative compounds.
• Includes 100 ns molecular dynamics simulations to assess the temporal stability of docking results.
• Provides comparative molecular docking data against the standard drug sorafenib for VEGFR2 receptors.

Limitations

• Small sample size of 22 compounds limits statistical power for broad predictive modeling.
• Data is contained in a DOCX file, requiring manual extraction for structured computational analysis.
• Experimental scope is limited to two specific cancer cell lines (MCF-7 and A549).

Provenance

Source

Manisha Mane via figshare.

Collection Method

Laboratory synthesis, spectroscopic characterization (FT-IR, ¹H-NMR, LC-MS), and computational studies (docking, ADMET, dynamics).

Time Range

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Freshness

Last updated March 2026.

Geography

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