Supramolecular Modeling of Molecularly Imprinted Chitosan-Resveratrol Using Density Functional Theory
Penulis/Author
Drs. Iqmal Tahir, M.Si (1); ERVAN YUDHA (2); Mokhammad Fajar Pradipta, S.Si.,M.Eng. (3); Prof. Dr. rer. nat. Karna Wijaya, M.Eng. (4); Prof. Drs. Mudasir, M.Eng., Ph.D. (5); Marini Fairuz Vebryana (6); ALDINO JAVIER S (7)
Tanggal/Date
29 2024
Kata Kunci/Keyword
Abstrak/Abstract
The evaluation of chitosan and resveratrol interactions has been conducted using density functional theory (DFT) to model a slow-release system of the active ingredient resveratrol from the chitosan matrix. The geometry optimization method for modeling was selected using the DFT/B3LYP method with various basis sets. Molecularly imprinted chitosan (MIC) complex models with resveratrol were created in two different configurations. All models were optimized using selected computational methods. The optimized complex models were used to calculate interaction energies and analyze the non-covalent interactions between the MIC cavity and resveratrol. The MIC resveratrol complex models formed relatively stable supramolecular complexes with a relatively low interaction energy of - 199 kJ/mol for omplex model namely B1 and formed four hydrogen bonds with bond lengths around 1.79-1.91 Å.
