In Vitro and In Silico Characterization of Crocatin A from Red Betel Leaves: Targeting DNA Gyrase B and DNA Ligase of Enterococcus faecalis with ADMET-Based Druglikeness Analysis

Dental caries tooth tissue disease that can cause complications. The gram-positive bacteria that play a role in the process of infection are Enterococcus faecalis . Red betel leaves ( Piper crocatum Ruiz and Pav.) contained active substances in their phytochemicals. However, there is no additional information on the antibacterial properties of P. crocatum or the molecular mechanisms that affect DNA Gyrase B and DNA Ligase of E. faecalis ATCC 29212. This study aimed to screen and test compounds from P. crocatum for their ability to inhibit E. faecalis and predict the mechanism of inhibition of certain proteins using a molecular docking approach. Isolation of Crocatin A from P. crocatum was carried out by column chromatography and then characterized via infrared (IR), nuclear magnetic resonance (NMR), and mass spectroscopy, then compound was tested using Kirby Bauer and microdilution methods. The active compound and derivatives were predicted to act against DNA gyrase B and DNA ligase from E. faecalis and ADMET properties by in silico . The study showed that Crocatin A has been isolated from P. crocatum . It exhibited antibacterial properties against E. faecalis (MIC 1250 µg/mL) as well as in silico against DNA Gyrase B (-6.34 kcal/mol) and DNA Ligase (-5.77 kcal/mol) enzymes. Therefore, it can be concluded that Crocatin A present in Red Betel leaves has moderate activity in inhibiting E. faecalis by in vitro and potential to inhibit DNA synthesis in E. faecalis by in silico.