Integrative Molecular Docking and Spectroscopic Analysis of the Anti-Cancer Drug Afinitor

In order to understand the structure and binding properties of Afinitor, this work combines FT-IR, UV–Vis spectroscopy and molecular docking. Important vibrational and electrical characteristics, such as energy band gap estimates, were discovered by spectroscopic research. Strong and persistent binding with the FK506 binding protein and the FKBP-Rapamycin Binding Domain was shown by the docking results, which were also marked by favorable binding affinity, low RMSD values, and particular intermolecular interactions. These findings give a foundation for the logical development of better anticancer treatments and offer quantitative insights into drug-receptor interactions.