Abstract:
The objective of this study was to investigate the bioactivity, toxicity, and interaction of the prepared bioactive compounds from Scurrula atropurpurea and Dendrophthoe pentandra with angiotensin-converting enzyme (ACE) macromolecule via an in-silico route. The bioactivity was investigated through Way2Drug PASS Online program. The drug-likeness property and human intestinal absorption of the bioactive compounds were evaluated through absorption, distribution, metabolism, and excretion (ADME) analysis. The interaction of bioactive compounds with ACE was examined via a molecular-specific docking analysis. The crystal structure of ACE was evaluated using the protein database 1086 chain A. The results elucidated that the prepared compounds exhibited potential bioactive agents for vasodilation, vasoprotective, and cardioprotective applications based on PASS analysis. The ADME analysis also revealed that the flavonol 3-O-D-glucoside did not violate any of the Lipinski's rule and had high gastrointestinal absorption. Furthermore, the results also suggested that the flavonol 3-O-D-glucoside of mistletoes had a harmless LD50 but was not recommended to be used for a long period. The molecular docking revealed that the flavonol 3-O-D-glucoside had the lowest binding energy with a value of −8.3 kcal.mol−1, suggesting the potential inhibitor for ACE. Generally, the toxicity and molecular docking analysis showed the compounds inhibited the ACE macromolecule with a series of flavonol > kaempferol > casticin > quercetin > quercitrin > isoquercitrin. Therefore, the S. atropurpurea and D. pentandra from Indonesian natural resources open new excellent potency for traditional herbal medicines, especially to treat hypertension.
