In Silico Study of Corn Silk Luteolin (Zea mays L.) Derivatives as Potential Antihypertensive Agents

Hypertension is a condition where the systolic blood pressure is > 140 mmHg and the diastolic pressure is > 90 mmHg. Hypertension is caused by the formation of Angiotensin II from Angiotensin I by Angiotensin Converting Enzyme (ACE). Lisinopril is one of the drugs commonly used to treat hypertension; however, long-term use may be associated with carcinogenic effects. This study aims to find candidates for new medicinal ingredients from luteolin derivative compounds contained in corn silk (Zea mays L.) as antihypertensives that have the activity of inhibiting ACE enzymes. Molecular docking and molecular dynamics simulations were employed in this study. The results showed that the TL59 compound exhibited lower predicted toxicity than lisinopril. Based on molecular dynamics analysis, TL59 demonstrated an RMSD value of 1 Å and a ΔGTOTAL of –44.65 kcal/mol, whereas lisinopril showed an RMSD value of 1.3 Å and a ΔGTOTAL of –29.25 kcal/mol. These findings suggest TL59 has a higher binding affinity and greater stability toward the 1O86 receptor than lisinopril. Therefore, TL59 is predicted to be a promising candidate for a new antihypertensive drug that inhibits the conversion of Angiotensin I to Angiotensin II. In conclusion, TL59 demonstrates strong binding affinity and pharmacokinetic properties, indicating its potential as a promising antihypertensive candidate. However, this study is limited to in silico analysis and requires further in vitro and in vivo validation to confirm its efficacy and safety.