Design, Synthesis, and Biological Evaluation of Novel p-tert-Butylcalix[4]arene Derivatives Bearing Maleimide Units as Potential Anticancer Agents
Description
This dataset contains the raw data supporting the research article titled "Design, Synthesis, and Biological Evaluation of Novel p-tert-Butylcalix[4]arene Derivatives Bearing Maleimide Units as Potential Anticancer Agents". The uploaded files include:1. Raw Nuclear Magnetic Resonance (NMR) spectroscopy data (FID files) used for the structural characterization of the synthesized compounds.2. The in silico molecular docking and ADME analysis files supporting the medicinal chemistry investigations.3. Raw flow cytometry data (.fcs files and XML summary) used for the quantitative analysis of apoptosis in U87-MG and L929 cell lines. These datasets are provided to ensure full transparency, support the scientific conclusions of the manuscript, and guarantee the reproducibility of the study. This work is a part of the Ph.D. thesis of Sayed Mustafa Badr.
Files
Steps to reproduce
1. NMR Data Processing: The raw Nuclear Magnetic Resonance (NMR) data are provided as standard FID (Free Induction Decay) folders. To view and reproduce the NMR spectra, researchers can open these files using standard NMR processing software such as MestReNova (Mnova) or Bruker TopSpin. Users should apply routine phase correction, baseline correction, and chemical shift calibration according to the parameters detailed in the experimental section of the manuscript. 2. Molecular Docking and ADME Data: The in silico docking files can be accessed to reproduce the binding interactions. Researchers can open these files using standard computational chemistry and visualization software, such as AutoDockTools, PyMOL, or BIOVIA Discovery Studio Visualizer, to observe the protein-ligand interactions, binding poses, and ADME properties as discussed in the study. 3. Flow Cytometry Analysis: The raw flow cytometry data are provided in standard .fcs format along with an XML summary file. Researchers can import these .fcs files into standard flow cytometry analysis software (e.g., FlowJo, FCS Express, or CytExpert) to reproduce the apoptosis assay results. Analysis involves applying the appropriate gating strategies to exclude debris, selecting the relevant cell populations, and quantifying the Annexin V-FITC and Propidium Iodide (PI) fluorescence signals to determine viable, early apoptotic, late apoptotic, and necrotic cell percentages as described in the manuscript.
Institutions
- Necmettin Erbakan UniversityKonya, Konya