Major Phytochemicals of Boesenbergia pandurata Rhizome by LC-HRMS and Virtual Screening of Staphylococcus aureus Inhibition

¹ Department of Pharmacy, Faculty of Medicine, Universitas Islam Malang, 65144, Indonesia.
² Department of Hospital Administration, Faculty of Medicine, Universitas Islam Malang, 65144, Indonesia.
³ Department of Medicine, Faculty of Medicine, Universitas Islam Malang, 65144, Indonesia.
⁴ School of Pharmacy, Department of Pharmacy, Faculty of Medicine, Universitas Islam Malang, 65144, Indonesia.

¹ Corresponding author: This email address is being protected from spambots. You need JavaScript enabled to view it.

Abstract

The study identified the major phytochemical compounds in the n-hexane fraction of the Boesenbergia pandurata rhizome and virtual screening study. The rhizome was partitioned with n-hexane and analyzed for phytochemicals by LC-HRMS. Virtual screening included prediction activity by PyRx, pharmacokinetics and toxicity with the ADMETLab 3.0. The predicted antibacterial activity of S1, S3, and S4 had the best inhibition of the PB2a receptor. The pharmacokinetic profile showed all compounds had excellent Caco-2 permeability, PAMPA, and HIA. S2 and S3 showed excellent indicators of drug delivery efficiency in the systemic circulation. All compounds had high plasma protein binding values and optimal distribution volumes in S1, S3, and S4. The blood-brain barrier was not crossed by any of the compounds, and the plasma proteins showed a lower binding affinity. Clearance values were excellent for all compounds, and half-life was intermediate in compounds S1, S3, and S4. Nearly all compounds exhibited a moderate toxicity profile. In summary, compounds S1, S3, and S4 from the n-hexane fraction demonstrated the best activity and pharmacokinetics, as well as toxicity prediction. Based on the results, the major phytochemicals have the potential for isolation and in vitro determination of antibacterial activity in the future.