IN SILICO ANALYSIS OF HAWTHORN PHYTOCHEMICALS FOR CARDIOPROTECTIVE EFFECTS

Abstract

A vital element of the Renin-Angiotensin Aldosterone System (RAAS) involves angiotensin. This cleavage process converts angiotensin I to the active octamer angiotensin II, a which act as a vasoconstrictor and elevates blood pressure and can cause hypertension, is catalysed by the angiotensin-converting enzyme (ACE). Bradykinin, an antihypertensive vasodilator that lowers blood pressure, is also rendered inactive by it. A key component of treating hypertension, cardiovascular conditions, and renal illnesses is ACE inhibition. Despite being approved for clinical use, a number of synthetic ACE inhibitors, including captopril, lisinopril, enalapril, and others, have been shown to have specific adverse effects and drug-drug interactions. Therefore, the quest for safer, nontoxic, and more affordable inhibitors is urgently needed. Numerous phytocompounds found in hawthorn, a plant used extensively in Chinese traditional medicine, including flavonoids, oligomeric procyanidins, triterpenoids, organic acids, and amines, are what give it its cardioprotective properties. Plant polyphenolic chemicals called flavonoids have been shown to have some ACE-inhibiting properties. Following the analysis of these phytocompounds' ADMET characteristics, PyRx software was used to do a molecular docking investigation on flavonoid derivatives with angiotensin converting enzymes in complex with synthetic medications, such as lisinopril. In contrast to the synthetic medication lisinopril, which had a binding affinity of 7.4 Kcal/mol, flavonoids demonstrated a binding affinity with ACE of up to -9.8 Kcal/mol. The protein-ligand interaction is then further visualized by BIOVIA Discovery Studio. With this knowledge, powerful medicinal medications made from natural plant flavonoids can be developed to control blood pressure.