| Title: |
Docking study of compounds in Passiflora edulis, Syzygium cumini, and Averrhoa carambola as cholesterol esterase inhibitor. |
| Authors: |
Permatasari, Devi1 (AUTHOR) devi012@brin.go.id, Ngatinem1 (AUTHOR), Himawan, Agus1 (AUTHOR), Zainuddin2 (AUTHOR), Rahayu, Maya Damayanti1 (AUTHOR), Aji, Galih Kusuma3 (AUTHOR) |
| Source: |
AIP Conference Proceedings. 2024, Vol. 2957 Issue 1, p1-6. 6p. |
| Subject Terms: |
*PASSION fruit, *ANTICHOLESTEREMIC agents, *SYZYGIUM, *DISEASE risk factors, *HYPERCHOLESTEREMIA |
| Abstract: |
Hypercholesterolemia is an eminent issue because it is the risk factor for non-infectious diseases such as hypertension, cardiovascular disease, and cancer. One of the attempts to decrease cholesterol absorption is inhibiting the cholesterol esterase enzyme (CE) action. Therapy drug medication for hypercholesterolemia is effective. However, long-term treatment may generate side effects. Therefore, a study on applying an economical and efficient approach, such as in silico from food sources, is needed because it can be used as a safer medication and could minimize the side effect. This study employed in silico screening to carry out a prediction of potential compounds to hinder cholesterol absorption. CE was used as a target (PDB:1F6W). The screening was performed on 152 compounds from Passiflora edulis, Syzygium cumini, and Averrhoa carambola using Molegro Virtual Docker v 7.00 (MVD). Next, the interaction between ligand and enzyme was visualized using pymol software version 2.5.1. The results showed that compounds of Passiflora edulis (cyclopassifloside V, cyclopassifloside VII, Amygdalin, cyclopassifloside I) had low energy re-rank scores of docking simulation, scoring -115.16, -99.77, -99.38, and -97.72 kcal/mol, respectively. Those compounds exhibited hydrogen interaction with Ser 194, the catalytic triad of CE. In addition, hydrogen interaction also took place in the oxyanion hole of the enzyme Gly 107 and Ala 108, except Amygdalin which only interacted with Gly 107. In conclusion, Passiflora edulis might represent a potential raw material for functional foods to prevent hypercholesterolemia. [ABSTRACT FROM AUTHOR] |
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