| Abstract: |
Inflammation is an immune reaction that serves to protect against external agents' attack, which causes damage to the cells, and organs. Despite inflammatory drugs, this reaction might be reduced by natural compounds due to their bioactive compounds, such as sweet potato leaves. Thus, an in-silico study, examining the sweet potato leaves bioactive compounds against inflammation enzymes such as inducible nitrite oxide synthase (iNOS), and cyclooxygenase-2 (COX-2), was performed. The iNOS (3E7G) and COX-2 (5IKQ) were downloaded from https://www.rcsb.org/pdb. Ligands were selected from works of literature and online databases, applying only bioactive compounds that passed the Lipinski rules. In addition, known iNOS and COX-2 inhibitor drugs were also used as the positive controls. The interaction of ligand-enzyme was done using Molegro 7 software. Furthermore, the absorption, distribution, metabolism, excretion, and toxicity (ADMET) study of compounds was investigated using web-based prediction tools. The results found that the five-best compounds to inhibit iNOS were LysoPC 16:2(2n isomer), 5-feruloylquinic acid, 4-feruloylquinic acid, 3-feruloylquinic acid, and 5-caffeoylquinic acid, showing MolDock results of -130.87, -120.80, -116.17, -112.75, and-109.28 kcal/mol, respectively. In addition, the top-five compounds also exhibited inhibitory activity against COX-2 enzyme, which were 4-caffeoylquinic acid, isorhamnetin, jaceosidin, diosmetin, and myricetin, resulting in MolDock scores of -135.47, -128.83, -126.89, -125.90, and -121.33 kcal/mol, respectively. ADMET study of the five-best ranks compounds from iNOS and COX-2 study exhibited that jaceosidin, isorhamnetin, diosmetin, and myricetin had better absorption compared to other compounds, and all of the compounds showed no toxicity in hERG I and hERG II inhibitor, AMES toxicity, and hepatotoxicity prediction. In conclusion, this study highlighted that the bioactive compounds of sweet potato leaves might be used as an anti-inflammatory agent. [ABSTRACT FROM AUTHOR] |
