PREDIKSI INTERAKSI SENYAWA METABOLIT SEKUNDER KAWISTA (Limonia acidissima L) TERHADAP CALCIUM CHANNEL SECARA IN SILICO

Background: Hypertension is a chronic disease caused by excessive and uneven blood flow, which puts pressure on the walls of the arteries. In silico research is important to quickly find out through predictive methods compounds that have potential as antihypertensives in various types of plants, one of which is L. acidissima.
Objectives: This study was conducted to predict the bioavailability profile of secondary metabolite compounds in L. acidissima, as well as to predict their affinity and interaction with calcium channels using in silico analysis.
Methods: The methods used in this research are database PubChem and Knapsack's Phytochemical webserver to determine the secondary metabolite compounds contained in L. acidissima. SwissADME webserver to obtain bioavailability data, GFN.xTB for energy stability, PDB webserver used to search for target receptor structures, PyRx and Discovery Studio software used to conduct docking tests, and Proteins Plus webserver used for visualisation of test compounds.
Result and Conclusion: Of the 31 secondary metabolite compounds of L. acidissima, 20 compounds were found to have good bioavailability. There are 18 compounds that have a lower inhibition constant bond than the comparator (5KMD). There are 18 compounds that have the same hydrogen bond as the comparator (5KMD). It is concluded that L. acidissima has potential as an antihypertensive because it has a smaller energy and pKi than the comparator compound amlodipine, L. acidissima also has the same amino acid residue bond as the comparator compound, namely the hydrogen bond Tyr1195 (Tyrosine).