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.
In the present study, a few D ring substituted pyrazolecarboxamide derivatives were synthesized from the key intermediate 2,3-dihydrothiopyrano[3,2-c]thiochromen-4(5H)-one(2). In order to determine the structure-activity relationships, the pyrazolecarboxamide derivatives (7 a-m) were analyzed for anticancer activity and molecular docking studies were carried out against two cancer cell lines (HeLa and HCT116). The structures of all these compounds have treating been elucidated on the basis of their spectral data. We performed docking studies with the selective inhibitor proteins 4J96 (HeLa) and 5FGK (HCT 116). The binding energy of compound 7k (-9.6 Kcal/mol-HeLa and -10.1 Kcal/mol-HCT116) was found to be lower than that of all other pyrazole derivatives as well as standard doxorubicin. Furthermore, compound 7k was also found to be a promising anticancer agent against 4J96 and 5FGK cells, given its significant inhibitory effect [IC50=20.56μM (HeLa) and 18.19μM (HCT116)] compared to doxorubicin [IC50=21.32 μM (HeLa) and 19.58 μM (HCT116)]. Hence it is understood that, the pyrazole carboxamide derivatives (7k) has selectivity for inhibitor proteins having anticancer activity against HeLa and HCT116 compared with doxorubicin.
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