In Silico Drug Design to Target Staphylococcus aureus' Siderophore (Staphyloferrin B) from Plant's Natural Compound

Introduction: The use of methicillin to reduce the infection of S. aureus has failed due to antibiotic resistant and this case has been increasing over years. S. aureus is one of the most frequent causes of hospital-acquired bacterial infection. Therefore, searching for new compound and new target againts S. aureus become a major concern and an urgency. One of the proteins that can be targeted is their siderophore receptor which used to bind siderophore-irons from their environment. These irons are essential for their growth and proliferation. Siderophore also plays a role as a virulence factor of bacteria. Aim: The aims of this study to identify and analyze natural compounds from plants that can be used as inhibitor of S. aureus' siderophore (staphyloferrin B) receptor. Method: The evaluation of inhibitor activity from 30 ligand is perform by in Silico screening, absorption, distribution, metabolism, excretion (ADME) and docking using AutoDock 4.2. Ligand with good ADME properties and drug-likeness properties will continue to docking. Result: The results from 30 natural compounds are at least some compound such as rhein (-7,6 kcal/mol), berberine (-7,17 kcal/mol), isokaempferide (-7,05 kcal/mol), etc. that have good ADME, drug-likeness property, and showed best binding energi by docking. Conclusion: The development of natural compound from plant to overcome antibiotic resistance is potential and promising.