Molecular Properties of Carboxymethyl Chitosan and Its Complexes with Curcumin and Nicotinamide in Drug Delivery Applications: Molecular Docking and Molecular Dynamic Study

Luthfiyah Hana Afiyah (Physical Chemistry Laboratory, Department of Chemistry, Faculty of Science and Mathematics, Diponegoro University, Semarang|Diponegoro University|Indonesia)
Dwi Hudiyanti (Physical Chemistry Laboratory, Department of Chemistry, Faculty of Science and Mathematics, Diponegoro University, Semarang|Diponegoro University|Indonesia)
Muhammad Cholid Djunaidi (Department of Chemistry, Faculty of Sciences and Mathematics, Diponegoro University, Semarang|Diponegoro University|Indonesia)
Vivitri Dewi Prasasty (School of Basic Pharmaceutical and Toxicological Science, College of Pharmacy, University of Louisiana Monroe, Monroe, Lousiana|University of Louisiana Monroe|USA)
Suci Zulaikha Hildayani (Research Center for Computing, National Research and Innovation Agency (BRIN), Cibinong,|National Research and Innovation Agency (BRIN)|Indonesia)
Parsaoran Siahaan (Physical Chemistry Laboratory, Department of Chemistry, Faculty of Science and Mathematics, Diponegoro University, Semarang|Diponegoro University|Indonesia)

JURNAL KIMIA SAINS DAN APLIKASI
Vol 27, No 4 (2024): Volume 27 Issue 4 Year 2024

Carboxymethyl chitosan (CMCs) is a chitosan-derived compound usually used as a carrier matrix in drug delivery systems. There are three types of CMCs based on the location of carboxyl group substitution: N-CMCs, O-CMCs, and N,O-CMCs. The ability of CMCs as a carrier is related to the ability of CMCs to interact with drug molecules. In this work, curcumin and nicotinamide were used as drug models. The ability of CMCs to interact with drug models can be observed by the amount of interaction energy generated when CMCs interact with curcumin and nicotinamide. The purpose of this study is to determine the interaction energy generated when CMCs interact with curcumin and nicotinamide using molecular docking and molecular dynamic methods. The results showed the interaction energy between O-CMCs, N-CMCs, and N,O-CMCs (2 and 3 monomers) with curcumin and nicotinamide, respectively, ranged from -17.08 to -13.37 and -12.05 to -11.00 Kj/mol. Conformational changes in molecular dynamic simulations affect bond-free energy, RMSD, and potential energy complex values.