Investigation of the interaction of liposome and gemcitabine using Molecular Dynamic Simulation

Despite widespread advances in diagnosis and treatment, cancer remains a major contributor to mortality is considered. Death is mainly due to metastases and resistance to common treatments such as chemotherapy, including major problems in cancer treatment, low drug efficacy, drug resistance, and high side effects of medications. In this regard, reducing the dosage required for the drug and removing drug resistance is considered as a useful remedy for the improvement of patients. The side effects of anticancer drugs and their low effectiveness in treatment include the need for the development of new drug delivery systems and new treatments for combining therapies.In this research, molecular dynamics simulation has been used to study the interaction between liposome nanoparticle and gemcitabine (GEM) The results of molecular cloning studies showed that liposomes are stable and GEM also has strong interactions with liposomes Also, the calculation of hydrogen bonding for GEM in aqueous solution and in the presence of liposome showed that the number of hydrogen bonds of the drug with liposome is more than the drug in aqueous solution, which makes the system stable. This result was also confirmed by the radial distribution function for GEM and also the radial distribution function showed that the orientation of GEM towards the liposome is through fluorine atoms.

Keywords:

Liposome , gemcitabine , interaction , Molecular dynamic simulation