Properties of N-Carboxymethyl Chitosan Molecules as Receptors for Vitamin C and Curcumin Ligands Nabela Audryna Amalia Insani (a), Dwi Hudiyanti (a), Khairul Anam (b), Daniel Sethio (c), and Parsaoran Siahaan (a*)
a) Physical Chemistry, Faculty of Sciences and Mathematics, Diponegoro University, Jalan Prof. Sudarto, S.H Tembalang, Semarang 50275, Indonesia
*siahaan.parsaoran[at]live.undip.ac.id
b) Organic Chemistry, Faculty of Sciences and Mathematics, Diponegoro University, Jalan Prof. Sudarto, S.H Tembalang, Semarang 50275, Indonesia
c) Angstrom Laboratory, Department of Chemistry, Disciplinary Domain of Science and Technology, Uppsala University, P.O. Box 256, SE-751 05 Uppsala, Sweden
Abstract
Carboxymethyl chitosan have a wide applicability. Some of them are its application as an adsorbent and basic material for drug delivery. In this paper, computational studies of molecular interactions and dynamics are used to study the properties of N-carboxymethyl chitosan molecules as receptors on the interaction between N-carboxymethyl chitosan with vitamin C and curcumin. This study used four variations in the number of N-carboxymethyl chitosan monomers, namely 3, 5, 10, and 15. It has been observed that in the N-Carboxymethyl Chitosan...Vitamin C complex or N-Carboxymethyl Chitosan...Curcumin complex has intramolecular interactions, namely between the constituent atoms of N-Carboxymethyl chitosan and intermolecular interactions, namely between the constituent atoms of N-Carboxymethyl chitosan with the constituent atoms of vitamin C or curcumin. The interaction formed by hydrogen bonds on the N-Carboxymethyl Chitosan...Vitamin C complex or N-Carboxymethyl Chitosan...Curcumin complex can be used to explain the ability of carboxymethyl chitosan as an adsorbent and a basic substance for drug delivery. In addition, in this study, sequential docking was carried out to study the effect of macromolecular segment sizes on their interaction with ligands. The results of this study show that the size of macromolecular segments can strengthen or weaken the energy of receptor interactions with ligands, so that it can be used as a basis for regulating pore size in its application as an adsorbent.
