Uji Aktivitas Penghambatan Dipeptidyl peptidase-4 (DPP-4) Senyawa dari Lima Tanaman Indonesia secara In-silico

Andri Prasetiyo; Shirly Kumala; Esti Mumpuni; Raymond R. Tjandrawinata; Lilik Sulastri

doi:10.33096/jffi.v10i1.884

Uji Aktivitas Penghambatan Dipeptidyl peptidase-4 (DPP-4) Senyawa dari Lima Tanaman Indonesia secara In-silico

Andri Prasetiyo, Shirly Kumala, Esti Mumpuni, Raymond R. Tjandrawinata, Lilik Sulastri

Abstract

ABSTRAK

Teknik komputasi virtual screening dapat digunakan untuk memprediksi dan menjelaskan aktivitas senyawa apa yang berperan dalam penghambatan DPP-4. Lima tanaman Indonesia seperti Caesalpinia sappan, Mutingia calabura, Rheum palmatum, Ficus religiosa dan Tinospora crispa telah terbukti memiliki aktivitas penghambat dipeptidyl-peptidase-4 (DPP-4) secara in-vitro akan tetapi belum ada penjelasan senyawa apa yang berperan terhadap aktivitas tersebut. Penelitian ini bertujuan untuk memprediksi dan menjelaskan senyawa-senyawa dari lima tanaman yang memiliki aktivitas penghambatan DPP-4 secara In-silico. Metode docking menggunakan perangkat lunak Molegro Virtual Docker dengan 16 protokol kombinasi pencarian algortima dan fungsi nilai. Sebelum Docking dilakukan validasi metode dengan cara redocking native ligand protein penghambat DPP-4 dengan kode PDB 3G0B, kemudian dilanjutkan docking secara bersamaan 151 senyawa dari lima tanaman Indonesia dan 1 ligan standar alogliptin dengan reseptor dipeptidy lpeptidase-4 (kode PDB: 3G0B) dengan metode docking yang valid. Hasil validasi metode menunjukkan 16 protokol kombinasi memberikan nilai RMSD < 1 Å. Hasil docking berdasarkan rerank score paling rendah dan kemiripan interaksi residu asam amino dibandingkan ligan standar Alogliptin menunjukkan tiga senyawa 6'-O-Lactoyl Borapetoside B (rerank score -99.78 kcal/mol) dan Borapoteside A (rerank score -98.76 kcal/mol) dari tanaman Tinospora crispa dan Rhaponticin (rerank score -99.37) dari tanaman Rheum Palmatum sedangkan ligan standar Alogliptin memiliki rerank score -93.14 kcal/mol dengan interaksi residu asam amino Glu206, Glu206, Tyr547, Tyr632. Metode docking dengan mvd terbukti valid dan Physcion 8-gentiobioside, Luteolin 4'-metil eter 7-glukosida, 6'-O-Lactoyl borapetoside B, Rhaponticin dan Tinocrispol A diprediksi memiliki aktivitas penghambatan DPP-4.

Kata Kunci: docking, penghambat DPP-4, Tinospora crispa, Rheum palmatum

Keywords

docking; penghambat DPP-4; Tinospora crispa; Rheum palmatum

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DOI: https://doi.org/10.33096/jffi.v10i1.884

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