ADMET analysis of phyto-components of Syzygium cumini seeds and Allium cepa peels

Abstract

Background: The inedible wastes generated from vegetables and fruits are one of the sources of environmental pollution if not utilized or disposed-off in a proper way. Research is focused on the utilization of these wastes as potential resources rather than undesirable and unwanted products in order to avoid contamination of natural resources. Syzygium cumini (black plum) seeds and Allium cepa (onion) peels were studied. These wastes were fermented and phyto-components of these wastes were determined by gas chromatography mass spectrometry (GCMS). The phyto-components were examined for their pharmacokinetics properties like drug-likeness and toxicity. The open source softwares, DruLiTo and VEGA QSAR, were used to perform the aforementioned study. Result: GCMS: Twenty phyto-components were identified by performing GCMS analysis of the methanol extracts of fermented Syzygium cumini seeds and fermented Allium cepa peels. DruLiTo: Four phyto-components each from the methanol extracts of Syzygium cumini seeds and Allium cepa peels followed all the drug-likeness rules. VEGA QSAR: Six phyto-components of methanol extract of fermented Syzygium cumini seeds were identified as non-mutagenic whereas nine phyto-components of methanol extract of fermented Allium cepa peels were non- mutagenic. Collectively two phyto-components of methanol extracts of Syzygium cumini seeds and four phyto-components of methanol extracts of Allium cepa possess the pharmacokinetic properties. Conclusion: The phyto-components predicted to be drug-like and non-mutagenic can be further studied as ligands for bacterial and cancerous targets by the means of in-silico docking approach/techniques. The exploration carries supportive data for future examinations that can lead to their therapeutic use. Keywords: Pharmacokinetics, Drug-likeness, Toxicology, Syzygium cumini, Allium cepa, Gas chromatography mass spectrometry, DruLiTo, VEGA QSAR Ba