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Life sciences · Journal article
Biointerface Research in Applied Chemistry · October 15, 2026
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In the present study, an integrated in silico approach was employed to investigate phytocompounds from Caesalpinia sappan in the context of their predicted interaction with LepR. Molecular docking was performed using a SWISS-MODEL-generated human LepR homology model based on the UniProt sequence (ID: P48357). Among the screened phytocompounds, lupeol exhibited the most favorable predicted docking affinity (−9.4 kcal/mol) and was therefore selected for further computational characterization. The predicted binding mode indicated predominantly hydrophobic/alkyl interactions within the putative LepR binding pocket; however, the observed interactions did not involve the ideal/key residues, and therefore the docking results were interpreted as a predicted ligand–receptor association rather than evidence of receptor modulation. DFT-based frontier molecular orbital analysis yielded a HOMO–LUMO energy gap of 6.998 eV, providing information on the electronic structure and theoretical reactivity of lupeol. SwissADME and pkCSM analyses indicated a mixed drug-likeness and ADMET profile, including high predicted lipophilicity and poor aqueous solubility, as well as model-dependent differences in predicted intestinal absorption. Overall, the findings identify lupeol as a computationally prioritized phytocompound for further investigation in the context of LepR-associated metabolic research. Experimental binding, cellular, and in vivo studies are needed to establish the biological relevance of the predicted interaction and assess its potential pharmacological significance in obesity and hypothyroidism.