Analisis In Silico Kandungan Senyawa Kimia Tanaman Pegagan (Centella asiatica (L.) Urb.) terhadap Reseptor Dopamin D4

Abstract

Background: Schizophrenia is a brain disease caused by an imbalance of the chemical dopamine, one of the neurotransmitters in the brain. Antipsychotics, schizophrenia drugs that inhibit dopamine receptors have side effects in the form of sedation, extrapyramidal, autonomic disorders and disturbances in the metabolic system, so conventional and complementary therapies derived from plants such as gotu kola that can inhibit D4 receptors are needed. Objective: The purpose of this study is to determine the potential inhibition of DRD4 receptors using chemical compounds of gotu kola plants in silico. Methods: This study used SMILES and 3D structures of gotu kola chemical compounds to predict biological activity using PASS Online, physicochemical properties using Lipinski's rule of five, docking validation, and molecular docking. Result: The results showed that the biological prediction of gotu kola plant has biological activity as neurotransmitter antagonist and antipsychotic. The physicochemical properties test results show that there are 17 compounds that meet the requirements of Lipinski's rule of five test. The docking validation results of DRD4 have an RMSD value of 0.392 Å. Epicatechin, Patuletin, Eugenol acetate, Methyleugenol, Castillicetin, Myricetin, Quercetin, Kaempferol, Catechin, β- Caryophyllene, Alpha-Humulene, Germacrene B, Chavicol, Indole, Bicyclogermacrene, Castilliferol, and Myrcene compounds meet the testing of biological activity, physicochemical properties, pharmacokinetic activity, and docking analysis that have binding pockets that show the inhibitory side of DRD4. Conclusion: The results of the study can be concluded that the chemical compounds of gotu kola plant can inhibit DRD4 receptors as a schizophrenia drug.