Ab Initio Modeling Study of Vinblastine-Tubulin Anticancer Complex

Vinblastine is an important anticancer agent known to diminish microtubule assembly. Modelingcalculations are used to examine the structural properties and different energies of the complex in differentdielectric constants and temperatures. The aims of this work are discovery the best optimized structure ofvinblastine-tubulin complex and comparing the structure of complex under in and out of invivo condition. Resultsshow the structure is more stable in water than the other media. Enthalpy and entropy energies have directrelationship with temperature. In vivo condition changes the structure and increases the affinity of vinblastine totubulin.

کلیدواژه ها:

Vinblastine-tubulin ، Anticancer ، Nanomedicine ، Modeling