The Molecular Modeling of Vitamin E Arrangement on Fibrous Cellulose Superstructures

Vitamin E refers to a class of fat-soluble antioxidants among which ↵α-tocopherol has the highest bioactivity in humans. The antioxidant capacity of vitamin E is critical in neutralizing the life-threatening consequences of oxidative stress . Vitamin E also has a demonstrated role in cell signaling that distinguishes it from other so-called antioxidants . The abundance and biocompatibility of cellulose along with its exceptional binding properties make this biopolymer an ideal drug carrier . A recent molecular dynamics simulation study has indicated that the formation of two distinctive plane and cylindrical superstructures is feasible when cellulose nanofibers (CNs) aggregate. Compared to the linear cellulose, the atomistic interactions of superstructures show a closer resemblance to natural systems. Herein, computational modeling has been carried out to illustrate the positioning pattern of α-tocopherol on CN superstructures and the formed interactions. The three-dimensional conformer of D-α↵-tocopherol was obtained from PubChem ( PubChem CID: ۱۴۹۸۵). CN superstructures were collected from a previous study. Molecular docking was performed via AutoDock Vina in the UCSF Chimera platform and figures were prepared with UCSF Chimera. In order to increase the accuracy, several docking sessions were performed with modified exhaustiveness of search to examine enough search points inside docking boxes of variable size. . Molecular docking scores were in the range of -۳.۵ to -۳.۰. The resulting structures were sorted into several groups based on the hydrogen bonding between the phenol or ether groups of↵α-tocopherol and hydroxymethyl or hydroxyl groups of cellulose. This study may lead to a better understanding of how vitamin E would interact with CNs. According to the results, vitamin E can be superficially emplaced at both ends and also in the middle of CNs.

کلیدواژه ها:

Vitamin E ، α-Tocopherol ، Cellulose nanofibers ، Molecular docking