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Background: Gallstone disease (cholelithiasis) remains a prevalent hepatobiliary disorder with rising incidence globally and limited pharmacologic options1,2. Ursodeoxycholic acid (UDCA), the mainstay therapy, is restricted to small non-calcified stones, requires prolonged administration, and has a high recurrence rate3. DLBS3233 an Indonesian bioactive fraction derived from Lagerstroemia speciosa and Cinnamomum burmannii is known for its metabolic benefits through PPARγ modulation, suggesting potential therapeutic relevance in cholesterol-related diseases such as gallstone formation4. This study aimed to explore, using an in silico approach, the potential molecular interactions of DLBS3233 bioactive compounds with key molecular targets involved in cholelithiasis pathophysiology5,6.
Methods: An exploratory computational study was conducted using molecular docking (CB-Dock2) to evaluate the interactions of two DLBS3233 bioactives, Cinnamtannin B1 (C1) and Ellagic acid (C2), with ten targets related to cholesterol transport, metabolism, nuclear receptor regulation, inflammation, and vascularization. Bioactivity prediction (PASS), toxicity (ProTox-II), and drug-likeness analyses were performed as preliminary screening tools. No molecular dynamics simulations or experimental validations were conducted16.
Conclusion: This exploratory in silico study suggests that DLBS3233 bioactives derived from Lagerstroemia speciosa and Cinnamomum burmannii may interact with multiple molecular targets involved in cholesterol transport, lipid metabolism, inflammatory signaling, and hepatobiliary vascular regulation. The findings generate hypotheses and encourage additional validation via experiments and molecular dynamics simulations.
