An Evaluation of the Anticancer Activity and ADMET Profile of Phytocompounds Extracted from Cassia Auriculata Bark

Abstract

As part of this study, we investigated the anti-cancer properties of Cassia auriculata bark extracted with different solvents and identified phytochemicals by gas chromatography-mass spectrometry (GC-MS).The petroleum benzine and ethanol extracts contained high levels of terpenoids, alkaloids, phenolic compounds, flavonoids, and steroids. This study involved docking a selection of inhibitor proteins against cervical and colorectal cancers. Computer-aided drug design using virtual screening has been used to investigate the effectiveness of existing anti-cancer drugs in Colon (5FGK) and Cervical (4J96) Cancer Cell Line’s Proteins. The analysis of absorption, distribution, metabolism, excretion, and toxicity of repurposed drugs used Molinspiration cheminformatics, while analysis of absorption, distribution, metabolism, excretion, and toxicity was performed by ADMET and pkCSM webservers. Simiarenol (-9.4(5FGK)/-10.1(4J96)kcal/mol, ethyl-5-[(methylamino) acetyl]-10,11-dihydro-5H-dibenzo [b,f]-azepin-3-ylcarbamate (-8.4 (5FGK)/-8.6 (4J96) kcal/mol, 3-(4-ethoxyphenyl)-3-[(phenoxyacetyl)amino]propanoicacid (–7.8 kcal/mol) 5FGK), and bis(4-butylphenyl)tere phthalate (–9.6 kcal/mol) (4J96) reported to inhibit Cervical and Colorectal cancer cells. Such compounds also had superior pharmacokinetics, drug-likeness, oral bioavailability, bioactivity properties, and ADMET properties in comparison to doxorubicin (-8.7 (5FGK)/-7.3 (4J96) kcal/mol. The findings could inspire further research into prevention and treatment of colorectal and cervical cancers.