Comparative In Vitro and In Silico Enzyme Inhibitory Screening of Rosa x damascena and Pelargonium graveolens Essential Oils and Geraniol

Abstract

The present work aims to evaluate Rosa x damascena Herrm. and Pelargonium graveolens L’Hér. essential oils, and the major constituent geraniol for their in vitro and in silico inhibitory activities against 5-lipoxygenase (5-LOX), cyclooxygenase (COX), acetyl cholinesterase (AChE), butyryl cholinesterase (BuChE), and angiotensin converting enzyme (ACE2) enzymes. Geraniol most potently inhibited the ACE2 relative to other enzymes. R. damascena essential oil moderately inhibited the cancer cell lines with no toxic effects on healthy HEK 293 cells. P. graveolens essential oil inhibited a number of cancer cell lines including A549, MCF7, PC3, and HEK 293 that are reported here for the first time. The molecular docking of geraniol with the target enzymes revealed that it binds to the active sites similar to that of known drugs. Geraniol carries the potential for further drug development due to its drug-like binding mode for the target enzymes. Our work confirms that these essential oils possess similar biological activities due to their similar phytochemistry in terms of the major constituents of the plants. The promising biological activities reported in this work further warrant the inclusion of in vivo studies to establish safe use of the target essential oils and their constituents.

Enzyme-Based Antiviral Potential of Cinnamomum verum J. Presl. Essential Oil and Its Major Component (E)-Cinnamaldehyde

“…11 The proteins and ligands were prepared for docking in UCSF Chimera according to the protocol described in our previous work. 22 Briefly, docking was performed in AutoDock Vina (v 1.2.0) that yielded multiple binding poses of cinnamaldehyde for each target enzyme. All of the top-ranked poses with low energy were found to be located within the active sites of the enzymes.…”