Sayyid, Fatima and Ahmad Nadzirin, Izzuddin and Abdul Hamid, Azzmer Azzar and Alias, Norsyuhada
(2025)
Computational screening of plant-derived compounds identifies Inophyllum E as a strong inhibitor of pancreatic lipase.
In: Allied Health Sciences Postgraduate Colloquium 2025| Research Communication and Beyond: Unlocking Postgraduate Potential, 11 - 12 June 2025, Kulliyyah of Allied Health Sciences.
Abstract
Introduction:
Obesity is a chronic, multifactorial disease that imposes a significant global health burden. Inhibition of pancreatic lipase, a key enzyme in dietary fat absorption, is a validated therapeutic strategy. Orlistat, the only FDA-approved pancreatic lipase inhibitor, is limited by gastrointestinal side effects, prompting the search for safer, plant-derived alternatives.
Methods:
An in silico high-throughput screening (HTS) approach was used to identify natural phytochemicals with inhibitory potential against human pancreatic lipase (PDB ID: 1LPB). A total of 4,015 phytochemicals were retrieved from the NADI Discovery database, of which 3,578 compounds passed Lipinski’s Rule of Five screening via RDKit. These were docked against pancreatic lipase using AutoDock Vina, with orlistat as the reference inhibitor.
Results:
The top candidate identified was Inophyllum E, a phytochemical from Calophyllum inophyllum, which demonstrated the highest binding affinity (–12.8 kcal/mol), surpassing orlistat (–6.7 kcal/mol). Molecular docking revealed strong hydrogen bond interactions between Inophyllum E and two catalytic residues, Ser152 and His263, indicating stable binding at the enzyme’s active site.
Conclusion:
This in silico study identified Inophyllum E as a promising natural inhibitor of pancreatic lipase, showing superior binding affinity and favourable interactions with the enzyme’s catalytic triad compared to orlistat. Further in vitro and in vivo studies are warranted to validate its potential as a lead compound for safer anti-obesity therapeutics.
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