Computational and In vitro Investigation of P. crocatum Bioactive Compounds as Pancreatic Lipase Inhibitors

Gusnia Meilin Gholam, Department of Biochemistry, Faculty of Mathematics and Natural Science, IPB University, Dramaga Campus, Bogor 16680, IndonesiaFollow
Dimas Andrianto, Department of Biochemistry, Faculty of Mathematics and Natural Science, IPB University, Dramaga Campus, Bogor 16680, IndonesiaFollow
Dewi Anggraini Septaningsih, Advanced Research Laboratory - Institute of Research and Community Service, IPB University, Jalan Palem Raya, Kampus IPB Dramaga, Bogor, 16680, IndonesiaFollow
Mega Safithri, Department of Biochemistry, Faculty of Mathematics and Natural Science, IPB University, Dramaga Campus, Bogor 16680, IndonesiaFollow

Abstract

Obesity, a prevalent metabolic disorder characterized by excessive fat accumulation, can severely affect overall health if left untreated. This study investigated the potential of a 70% ethanol extract from Piper crocatum (red betel) leaves as an in vitro inhibitor of pancreatic lipase (PL), supported by computational analyses to identify alternative compounds to orlistat. The phytochemical profile was characterized using LC-MS/MS, revealing alkaloids and terpenoids with contents of 1.1 ± 0.01 mg CE/g and 3.14 ± 0.3 mg UAE/g, respectively. The extract exhibited 49 ± 9.1% inhibition of PL activity. Molecular docking identified three promising compounds: calanolide A (10.43 kcal/mol), myricanone (10.04 kcal/mol), and (-)-8-prenylnaringenin (9.49 kcal/mol). Based on DFT studies, these compounds showed favorable ADMET and electronic properties. MD simulations demonstrated that the PL-calanolide A complex maintained high conformational stability over 100 ns with a binding energy of 150.75 kJ/mol (MM-PBSA). These findings suggest that red betel leaf extract may serve as a promising natural pancreatic lipase inhibitor, as supported by robust in vitro and computational evidence supporting its potential for future anti-obesity drug development.

Recommended Citation

Gholam, Gusnia Meilin; Andrianto, Dimas; Septaningsih, Dewi Anggraini; and Safithri, Mega (2025) "Computational and In vitro Investigation of P. crocatum Bioactive Compounds as Pancreatic Lipase Inhibitors," Karbala International Journal of Modern Science: Vol. 11 : Iss. 3 , Article 17.
Available at: https://doi.org/10.33640/2405-609X.3423