2019/06/09 by Fatemeh Mollaamin, Mollaamin, F.
Chemistry · Medicine · #Analytical Chemistry and Chromatography #Cancer Treatment and Pharmacology #DFT #Intensity #Molecular spectroscopy and chirality #SCRF #Thermodynamic properties #Vinblastine #vibrational frequency
paper · doi:10.48317/imist.prsm/morjchem-v8i2.16604
openalex publication_date 2019/06/09 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/01
We know that vinblastine as one of the vinka alkaloids, has played a major role in cancer chemotherapy by inhibiting the polymerization of tubulin into microtubules. We present an in-depth investigation of the structural, infrared spectra of vinblastine. The structure of vinblastine are theoretically investigated using the density functional theory (DFT) and Hartree-Fock (HF) levels of theory with the standard 6-31G* and 6-31G** basis sets. The vibrational spectral data obtained from IR spectra are assigned modes based on the results of the theoretical calculations as intensity and frequency curves. The fundamental vibrational modes were characterized depending on their stability of vinblastine in different dielectric constants .Thermodynamic analysis of data demonstrates good correlation of vinblastine at various media by SCRF-Onsager model with linear coefficient (R2).Thus, the goal of the work here is to evaluate and quantify the molecular basis for vinblastine structure in variant position.