Roseoside from Lemon Fruits (Citrus limon) as a Potential Inhibitor of Cluster of Differentiation 36 for Obesity Treatment
Charistika Lonika, Dono Indarto, Amelya Augusthina Ayusari · Engineering headway · 2025
Obesity is a global health problem that prevalence has increased in the last decade. Triglycerides are the main fat component in daily food intake, which can be absorbed directly into the enterocytes through Cluster of Differentiation (CD) 36 transporter protein. Glucagon-like peptide 1 receptor agonist (semaglutide) has recently been approved for obesity treatment, but this medicine has some side effects in the gastrointestinal tract. Administration of Lactobacillus-fermented lemon juice reduced serum triglyceride levels and body weight (BW) of obese rats but it is not related to the action of CD36 protein. Therefore, this study aimed to explore phytochemicals derived from lemon fruits, which could inhibit CD36 protein. This bioinformatics study used 15 lemon phytochemicals, which had three-dimensional structures on the PubChem database and matched the criteria of Lipinski’s rules. As a standard compound, the three-dimensional structure of α-Santalol was found in a binding complex with CD36 protein, obtained from Protein Data Bank (ID:5LGD). The AutoDock Vina 1.1.2. software was used to perform molecular docking between α-Santalol/phytochemicals and CD36. Binding complexes of α-Santalol, phytochemicals, and CD36 were visualized using the Biovia Discover Studio. The potential candidate of CD36 inhibitor was analyzed by comparing the docking score, binding site, and molecular conformation between phytochemicals and α-Santalol. Roseoside had 386.4 Da molecular weight, a lower docking score (-6.7 Kcal/mol), a binding site at Ala141 only, and a different conformation than α-Santalol (-6.1 kcal/mol). In conclusion, Roseoside in lemon fruits becomes a potential CD36 inhibitor for the development of obesity treatment.