STRUCTURE-BASED DESIGN THROUGH MOLECULAR DYNAMICS APPROACHES OF THE SMALL-MOLECULE BIOACTIVE COMPOUNDS IN CINNAMON AS INTERLEUKIN6 (IL-6) INHIBITORS

• Published in: Rasāyan journal of chemistry 2022 (Special Issue), p.158-166
• Main Authors: Damayanti, M. M, M. Rachmawati, E. Widiyastuti, Y. Kharisma, Fakih, T. M, A. Arfan, Ramadhan, D.S.F
• Format: Article
• Language: English
• ISSN: 0974-1496; 0974-1496
• DOI: 10.31788/RJC.2022.1558192

The lip mucosa's wound healing process necessitates using a material that can reduce inflammation, prevent infection, expedite wound closure, and inhibit scar formation. Interleukin-6 (IL-6) is a crucial modulator of the wound-healing process. Cinnamon is a natural resource with various chemical compounds and pharmacological activities, including wound healing mediated by proinflammatory cytokines such as IL-6. This research aims to identify the lead compounds for IL-6 from Cinnamon based on binding affinity, mode interaction, and stability utilizing molecular docking and dynamics. After categorizing variables such as binding energy and molecular interactions, including hydrogen bonding and hydrophobic interactions, the docking process revealed the potential of the Epicatechin, Catechin, Coumarinic acid, 1,4-benzene dicarboxylic acid, 3,4-dihydroxybenzaldehyde, and Coumarin to interact with IL-6 binding pocket. Furthermore, the stability of these compounds was assessed during a 200 ns simulation, offering satisfactory results with similar profiles based on RMSD, RMSF, SASA, Rg, and intramolecular and intermolecular hydrogen bond parameters. Catechin, Coumarin, and Epicatechin are the most potential candidates based on their affinities calculated by the MM-PBSA approach of -56.847 kJ/mol, -42.573 kJ/mol, and -38.246 kJ/mol, respectively. These are preliminary findings that may be appropriate for additional experimental investigation.