Molecular Properties of Chitosan Receptor for The Ligand Vitamin C and Curcumin Nayla Zahra Kamalia(1), Dwi Hudiyanti(1), Khairul Anam(1a), Cholid Djunaidi(1b), Vivitri Dewi Prasasty(2), Parsaoran Siahaan(1*)
1) Physical Chemistry Laboratory, Department of Chemistry, Faculty of Sciences and Mathematics, Diponegoro University, Semarang, Indonesia
a) Organic Chemistry Laboratory, Department of Chemistry, Faculty of Sciences and Mathematics, Diponegoro University, Semarang, Indonesia
b) Analytical Chemistry Laboratory, Department of Chemistry, Faculty of Sciences and Mathematics, Diponegoro University, Semarang, Indonesia
2) Faculty of Biotechnology, Atma Jaya Catholic University of Indonesia, Jakarta, Indonesia.
Abstract
Chitosan has been widely used as an adsorbent and drug delivery because it has many attractive properties such as biocompatible, biodegradable, non-toxicity, and its ability to interact with other molecules due to the present of very reactive amino (-NH2) and hydroxyl (-OH) groups in its backbone. In this study chitosan with variations of monomers 3,5, 10 and 15 have been modeled by in silico approach using molecular dynamic and molecular docking to study its properties and the interaction between chitosan, vitamin C and curcumin. The result showed that the interaction energy increases with increasing number of monomers, which means that the complex bonds are more stable, because the number of binding sites formed is increasing. The binding energy of chitosan-15...vitamin C is -4,0220 kcal/mole and chitosan-15...curcumin -5,7260 kcal/mole. The molecular dynamic simulation explained that the stability of chitosan...vitamin C and chitosan...curcumin complexes was affected by the binding energy. In this study, sequential docking was carried out to study the effect of adding other ligands to the same receptor to weaken or strengthen the interaction between the receptor and the ligand, so that it can be used as a basis for studying its application as an adsorbent and drug delivery.
