MOLECULAR DOCKING ANALYSIS OF THE POTENTIAL BIOACTIVE COMPOUNDS IN CLOVE LEAVES (Syzygium aromaticum) AS ANTIBIOTICS AGAINST MRSA (Methicillin-Resistant Staphylococcus aureus)

Abstract

Methicillin-resistant Staphylococcus aureus (MRSA) is an antibiotic resistant pathogenic bacterium that causes serious and difficult to treat infections. Efforts to discover alternative antibacterial agents based on natural products are increasingly being explored, one of which is through bioactive compounds found in clove leaves (Syzygium aromaticum), known for their antimicrobial activity. This study aims to analyze the potential of bioactive compounds from clove leaves (Syzygium aromaticum) as antibacterial candidates against Methicillin-Resistant Staphylococcus aureus (MRSA) through an in silico approach using molecular docking methods. The docking results showed that Cedrenol had the best binding affinity value at –6.0 kcal/mol, binding to the active residue ASN 441. Pharmacokinetic analysis using Lipinski’s Rule of Five and SwissADME revealed that all eight compounds met the criteria for oral bioavailability and exhibited favorable ADME profiles. However, the results of the one sample t-test indicated that the average binding affinities of the tested compounds did not significantly surpass those of the control ligands (vancomycin and penicillin G), suggesting that the tested compounds effectiveness remains suboptimal compared to the control antibiotics.

In conclusion, the bioactive compounds in clove leaves, particularly Cedrenol, demonstrate initial potential as antibacterial agents against MRSA. However, further studies, especially in vitro and in vivo evaluations, are required to comprehensively assess their antibacterial activity.