Chemotherapy Study of alkaloids through Theoretical Quantum Methods

Abstract

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.