In-Silico Analysis of Active Compounds from Herbal Plants Against Penicillin Binding Protein 2a (PBP2a) of Methicillin-Resistant Staphylococcus Aureus

Abstract

Abstract Herbal plants are frequently used for medication by people as they contain rich bioactive compounds. Turmeric (Curcuma longa) and bitter ginger (Zingiber zerumbet) are types of rhizome herbal plants with the highest amount of production in Indonesia. They contain bioactive compounds applicable for antibiotics against resistant bacteria, one of which is MRSA (Methicillin-resistant Staphylococcus aureus). This study aims to investigate the compound components in turmeric and bitter ginger, which might be anti-MRSA candidates against the PBP2a binding side by in-silico analysis. A total of 24 ligands of turmeric and bitter ginger are bound to the target protein, the PBP2a receptor. The binding results are followed with a test of biological activity, physicochemical properties, and toxicity of the herbal plant compounds. The study resulted in 12 ligands potentially being anti-MRSA with binding on the allosteric side of PBP2a. In sum, it suggested three compounds with the best potential for anti-MRSA candidates: curcumin, germacrone, and zerumbone and may be considered as drug candidates for therapeutic aims in several human infections associated with MRSA. Nevertheless, in vitro and in vivo confirmations are needed.