Identification of proapoptopic, anti-inflammatory, anti- proliferative, anti-invasive and anti-angiogenic targets of essential oils in cardamom by dual reverse virtual screening and binding pose analysis.

摘要: Background: Cardamom (Elettaria cardamom), also known as “Queen of Spices”, has been traditionally used a culinary ingredient due to its pleasant aroma and taste. In addition this role, studies on cardamom have demonstrated cancer chemopreventive potential in vitro vivo systems. Nevertheless, the precise polypharmacological nature naturally occurring chemo-preventive compounds still not fully demystified. Methods:In study, an effort made identify proapoptopic, anti-inflammatory, anti-proliferative, anti-invasive anti-angiogenic targets Cardamom’s bioactive principles (eucalyptol, alpha-pinene, beta-pinene, d-limonene geraniol) by employing dual reverse virtual screening protocol. Experimentally proven target information was annotated from bioassay databases compared with virtually screened set evaluate reliability computational identification. To study molecular interaction pattern anti-tumor action, docking simulation performed Auto Dock Pyrx. Interaction binding pose eucalyptol Caspase 3 were conducted obtain insight into interacting amino acids their inter-molecular bondings. Results:A prioritized list proteins associated multiple forms ranked Fit Score (Pharm Mapper) descending 3D score (Reverse Screen 3D) obtained two independent inverse platforms. Molecular exploring principle targeted action revealed that H- bonds electrostatic interactions chief contributing factor activity. Eucalyptol binds specific framework is well-suited for nucleophilic attacks polar residues inside catalytic site. Conclusion:This vital about poly-pharmacological mode-of-action essential oils cardamom. addition, probabilistic generated, which can be further confirmed experiments.