ANALISIS PENAMBATAN MOLEKULER SENYAWA DAUN KELOR (Moringa oleifera Lam.) TERHADAP PROTEIN TARGET TERAPI DIABETES MELITUS

Diabetes melitus (DM) merupakan penyakit metabolik kronis yang ditandai oleh hiperglikemia akibat gangguan sekresi atau kerja insulin. Daun kelor (Moringa oleifera Lam.) secara empiris maupun berdasarkan hasil penelitian ilmiah terbukti memiliki aktivitas farmakologis yang berpotensi dalam pengelolaan DM. Penelitian ini bertujuan untuk memprediksi afinitas dan pola interaksi senyawa aktif dalam daun kelor terhadap target protein terapi DM secara in silico serta mengevaluasi profil toksisitasnya. Struktur senyawa diperoleh dari basis data PubChem dan diseleksi berdasarkan kelayakan drug-likeness menggunakan SwissADME. Validasi metode dilakukan melalui perhitungan nilai RMSD menggunakan PyMOL untuk memastikan keakuratan protokol docking. Proses docking senyawa uji dilakukan secara otomatis menggunakan SwissDock, sedangkan visualisasi interaksi ligan dan protein divisualisasikan dalam bentuk 2D menggunakan LigPlot+. Hasil penelitian menunjukkan bahwa senyawa kuersetin, kaempferol, (-)-epikatekin, asam ferulat, asam klorogenat, asam 4- kafeoilkuinat dan 5-kafeoilkuinat memiliki afinitas ikatan tinggi dan berinteraksi stabil dengan residu asam amino kunci pada binding pocket protein target. Prediksi toksisitas melalui ToxTree menunjukkan seluruh senyawa termasuk dalam kelas I–III menurut Cramer Rules tanpa potensi mutagenik maupun karsinogenik berdasarkan analisis Rulebase by ISS. Hasil ini mengindikasikan potensi daun kelor sebagai sumber senyawa antidiabetes alami. Diabetes mellitus (DM) is a chronic metabolic disease characterized by hyperglycemia due to impaired insulin secretion or action. Moringa oleifera Lam. leaves have been empirically and scientifically proven to possess pharmacological activity with potential for DM management. This study aimed to predict the affinity and interaction patterns of active compounds in Moringa leaves for protein targets of DM therapy in silico and to evaluate their toxicity profiles. Compound structures were obtained from the PubChem database and selected based on drug-likeness using SwissADME. Method validation was performed by calculating RMSD values using PyMOL to ensure the accuracy of the docking protocol. The docking process for test compounds was automated using SwissDock, while ligand-protein interactions were visualized in 2D using LigPlot+. The results showed that quercetin, kaempferol, (-)-epicatechin, ferulic acid, chlorogenic acid, 4-caffeoylquinic acid and 5-caffeoylquinic acid compounds have high binding affinity and interact stably with key amino acid residues in the binding pocket of target proteins. Toxicity prediction through ToxTree showed that all compounds were included in class I–III according to Cramer Rules without mutagenic or carcinogenic potential based on Rulebase by ISS analysis. These results indicate the potential of Moringa leaves as a source of natural antidiabetic compounds.