In silico Evaluation of the Pharmacokinetics and Toxicity Profiles of Chitosan from Haruan Fish (Channa Striata) Scale as Anti-inflammatory Agent
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Abstract
During periodontal inflammatory process, the enzyme cyclooxygenase-2 (COX-2) acts on arachidonic acid to produce prostaglandins, resulting in vasodilation, edema, and pain. The chitosan derived from haruan fish (Channa striata) scales has the potential to be used as anti-inflammatory agent due to its inhibitory effect on COX-2. The aim of this study was to evaluate the pharmacokinetics and toxicity profiles of chitosan derives (aminoethyl chitosan, carboxymethyl chitosan, and N-succinyl chitosan) from haruan fish scales as anti-inflammatory drug candidates. The 3D chemical structures of the chitosan derivatives and the reference ligand (diclofenac) were obtained from PubChem database. The 3D structure of COX-2 receptor (5IKR) was retrieved from Protein Data Bank. Molecular docking simulation of the ligands and protein was performed using PyRx software and the docking interaction was visualized using BIOVIA Discovery Studio. The pharmacokinetics and toxicity predictions were done using pkCSM software. The docking results showed that chitosan derivatives from haruan fish scales bind to the target protein (COX-2) via hydrogen bonds. From the data obtained from the pharmacokinetics prediction, chitosan derivatives were shown to be poorly absorbed through the mouth and intestines, but they had good metabolic ability, good excretion rate, and were not mutagenic. The toxicity prediction showed that N-succinyl chitosan and carboxymethyl chitosan had lower toxicity levels compared to aminoethyl chitosan and the reference ligand (diclofenac). In conclusion, the chitosan derivatives from haruan fish scales have been predicted to have anti-inflammatory effects in silico through molecular docking with Cyclooxygenase-2 enzyme.
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