Interaction of curcumin molecule with fullerene material by simulation method

Abstract

The designs of target-drug delivery systems are attractively concerned due to their efficacy and safety. Fullerene is the first symmetrical carbon nanomaterial invented in the world. Due to the special properties of fullerene, it is an emergent topic in nanomaterials in recent years. Many experimental studies used this material to form the drug-carrier system and have shown a significant improvement in the pharmacokinetic properties of the active substance. Curcumin is a natural compound extracted from turmeric, with many pharmacological properties such as antiviral, antibacterial, and impact on cancer cells, etc. However, curcumin's pharmacological properties are hardly clinically demonstrated due to its water-solubility. A fullereo-curcuminoid derivative to HIV viruses and cancer cells was created, in which curcumin is out-bound to fullerene. HIV antiviral properties showed only moderate efficiency, and no anti-cancer effect was observed. Another disadvantage of the out-bound fullereo-curcuminoid derivative is that it is hard to control the number of curcumin-derivative molecules that bind out-surfaced fullerene, which is a critical problem we need to deal with since curcumin overdose causes side effects to the digestive system, skin, or headache. For the above reasons, we decided to conduct this research, focusing on the computational approach of in-bound fullereo-curcuminoid derivative systems for drug delivery, with adequate fullerene size to encapsulate curcumin molecules. This proposed model is promising not only to create a better anti-solvent shield for the curcumin molecule throughout the delivery path to the target cells but also to manipulate the curcumin dose since the fullerene shield may increase the efficiency of curcumin carrying. This research uses the computational simulation method to investigate the epidermal growth factor (EGF) receptor binding and the physicochemical parameters of the curcumin molecule encapsulated in fullerene. The density functional theory (DFT) calculation is conducted to observe the electrical and energetic properties of the curcumin-fullerene encapsulation system. The obtained system is then docked with the target receptor. After that, the size-modified defected gap will be created on the fullerene surface in the release process of the curcumin out of the fullerene. To interact with the target residues on the receptor will be observed by using MD simulation and their interaction stabilization.