Investigating the absorption of anti-cancer drugs on the surface of the boron nitride nano cage by the dense function theory

Leila Karami,1,* Ebrahim balali,2

1. MSc, Medicinal Chemistry Sciences Research Center, Islamic Azad university, Tehran-Iran
2. Assistant Professor, Pharmaceutical Sciences Branch, Islamic Azad University Tehran, Iran



Magesterol is a drug used in the treatment of breast and endometrial cancer. due to the unwanted side effects of this drug, we have minimized these complications by placing the drug on the nano cage and using a targeted drug delivery system. in this research, using the hypercom, gaussian and gaussian modeling software, the models were first modeled and then the most stable mode (the least amount of energy) was investigated through various computational methods.


Using a dense function with a base set of b3lyp and a substrate of 6-311g and with a polarized d + function, the calculations were performed on the basis of the most stable method, and the absorption of the magestrol drug on a disturbance boron nitride nano cage, as well as nano cage boron nitride with disturbances phosphore, arsenic, gallium and aluminum were investigated and that effects on magnetic resonance parameters of the nucleus and the quaternary resonance of the nucleus and natural orbital bond with the method of stable method were obtained.


The bipolar moment of bronchitis on the surface of boron nitride nano cage or boron nitride nano cages with disturbances a of phosphore, aluminum, arsenic, and gallium (nanoparticles) has been much higher than that of muscareters. therefore, its solubility in water has increased significantly, indicating a better distribution drug nano of blood.


By investigating the absorption energy, it is determined that adsorbtion occurs on the surface of the nano cage and is a chemical absorption type, and the energy of the gap in the boron nitride nano cages and magestrol boron nitride nano cages complex ratio to magestrol have decreased very little so the nano drug delivery will increase.


Boron nitride nano cages, magestrol, density function theory