Studi In Silico Clitoria ternatea L terhadap Protein NF-K, TNF-, IFNβ, IL-6 dan IFN- sebagai Kandidat Imunomodulator
DOI:
https://doi.org/10.31941/benzena.v5i01.8102Keywords:
Docking, Clitoria ternatea L, MOE, ImmunomodulatorAbstract
Introduction: Understanding the mechanisms of action of natural compounds as immunomodulators is important for the prevention and treatment of infections.
Objective: Secondary metabolites from Clitoria ternatea L. with potential as immunomodulators were identified through affinity screening of proteins involved in immune system regulation and ADME prediction.
Methods: Molecular docking was performed using the Molecular Operating Environment (MOE®), and ADME prediction was conducted using SwissADME.
Results: The docking results showed that the proteins IFNβ (1AU1), IL-6 (1ALU), NF-κB (3QXY), TNF-Alpha (2AZ5 & 6X85), and IFN-alpha (3SE3) had RMSD values < 2 Å and were selected as PDB IDs. The three potential compounds from butterfly pea flowers were able to bind to the 3QXY protein through the amino acids ASP248; TYR223; ASN251 (Quercetin-3-rutinoside), GLU154; ALA222 (-(-)-Epicatechin) and LEU146 (Delphinidin-3-O-glucoside). Compounds from butterfly pea flowers that can bind to NF-κB target proteins (PDB ID: 3QXY) are more potent than the natural ligands, namely quercetin-3-rutinoside, (-)-epicatechin, and delphinidin-3-O-glucoside. ADME prediction results showed good lipophilicity with a log P value <5, but low gastrointestinal absorption.
Conclusion: Secondary metabolites from butterfly pea flowers have the potential to be developed as immunomodulatory candidates due to their relatively good affinity.
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