Molecular docking and in silico drug-likeness studies of Garcinia prainiana King
bioactive compounds as pancreatic lipase inhibitors

Garcinia prainiana King is an underutilized local fruit possessing high value in numerous
therapeutic uses. Unlike other Garcinia species such as G. cambogia and G. atroviridis,
the anti-obesity effect of G. prainiana has never been evaluated. Thus, in the present
study, the inhibitory potential of bioactive compounds from G. prainiana towards
pancreatic lipase, an enzyme involved in fat digestion that caused obesity was evaluated.
A molecular docking study of eleven G. prainiana bioactive compounds against
pancreatic lipase was performed followed by in silico drug-likeness prediction using the
SwissADME tool. The docking study demonstrated that amentoflavone is the top
compound showing the highest inhibition activity towards pancreatic lipase compared to
other compounds. Two hydrogen bonds were formed between amentoflavone and two
catalytic residues, Ser152 and His263 of pancreatic lipase. The formation of hydrophobic
interactions with the lid residues, Ala260 and Ala259, may also contribute to the
inhibitory effect of this compound. Other than amentoflavone, 4‴-methylamentoflavone
and naringenin 7-o-β-D-glucuronide also exhibited high inhibition activities against
pancreatic lipase by interacting with the catalytic and lid residues through hydrogen
bonds. However, in the context of drug developability, naringenin 7-o-β-D-glucuronide
was predicted to have a higher potential to be an oral drug candidate compared to
amentoflavone and 4‴-methylamentoflavone. In conclusion, this study indicated the
potential of G. prainiana compounds, particularly amentoflavone, 4‴-
methylamentoflavone and naringenin 7-o-β-D-glucuronide as new pancreatic lipase
inhibitors. However, naringenin 7-o-β-D-glucuronide has a higher drug-likeness potential
that could serve as a drug candidate for the development of an anti-obesity agent.