DFT studies of nano anticancer on vinblastine and vincristine molecules

Abstract

Medicinal chemistry depends on many other disciplines ranging from organic chemistry and pharmacology
to computational chemistry. Typically, medicinal chemists use the most straightforward ways to prepare
compounds. The validation of any design project comes from the biological testing. The investigation of
vinblastine and vincristine have been studied by theoretical methods. It has been established the best
structural and functional of vinblastine and vincristine. In this study, we have extracted information of
vinblastine and vincristine with hybrid density functional theory (B3LYP,BLYP) and hartree-fock (HF)
methods by different basis sets, and then total energy, band gap, dipole moment, NMR parameter of VCR
and VLB have been studied. Also, the information gathered in this investigation from the atomic structure
of tubulin involved dynamic instability of microtubules, gives additional help in determining crucial binding
site for the activity of potent antimitotic drugs.