COMPARATIVE IN SILICO STUDY OF SIX FLAVONOID COMPOUNDS AS ACE INHIBITORS USING MOLECULAR DOCKING METHOD

Haliza Anggraini Wonggo; Andini Khoiriyah; Angelica Aprilia; Kirsten Milanie Lempoy; Syallyta Benedicta Injilia Inri Kewas; Brenda Naomi Rompas; Della Elshaday Ronga

doi:10.53682/g32n3050

Authors

Haliza Anggraini Wonggo Sam Ratulangi University
Andini Khoiriyah Sam Ratulangi University
Angelica Aprilia Sam Ratulangi University
Kirsten Milanie Lempoy Sam Ratulangi University
Syallyta Benedicta Injilia Inri Kewas Sam Ratulangi University
Brenda Naomi Rompas Sam Ratulangi University
Della Elshaday Ronga

DOI:

https://doi.org/10.53682/g32n3050

Keywords:

Angiotensin Converting Enzyme, Flavonoids, Hypertension, Molecular Docking

Abstract

Hypertension, also known as high blood pressure, is a condition characterized by increased blood pressure in the arteries. Flavonoids are secondary metabolites that can be used as antihypertensives. One of the target proteins in the body associated with hypertension is Angiotensin Converting Enzyme (ACE). This study aims to predict the ACE-inhibitory activity, physicochemical properties, and toxicity of flavonoid compounds, including catechin, kaempferol, luteolin, apigenin, quercetin, and naringenin. Physicochemical predictions were performed using the SwissADME website, with Lipinski's five rule parameters. The six flavonoid compounds met the parameters. Toxicity predictions were performed using the pkCSM online tool, which considers three parameters: Ames toxicity, hepatotoxicity and hERG inhibition. The six test compounds and the reference ligand, captopril, showed negative results across all three parameters. Compound activity was predicted computationally using molecular docking. The results showed that the test compound, quercetin, produced the highest rank score, indicating the best activity prediction among the six test compounds, and it works suggests a similar binding mode to ACE inhibitors. Catechin, kaempferol, luteolin, apigenin, and naringenin are recommended for further research as antihypertensive drug candidates.

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