Promising Hybrids Derived from S-Allylcysteine and NSAIDs Fragments against Colorectal Cancer: Synthesis, <i>In-vitro</i> Evaluation, Drug-Likeness and <i>In-silico</i> ADME/tox Studies
| Author | Angie Herrera-R | en |
| Author | Wilson Castrillón | en |
| Author | Manuel Pastrana | en |
| Author | Andres F. Yepes | en |
| Author | Wilson Cardona-G | en |
| Issued Date | 2021-07-31 | en |
| Abstract | We synthesized twelve hybrids, S-allyl Cysteine methyl, ethyl and propyl ester-based non-steroidal anti-inflammatory drugs and their structures were elucidated by spectroscopic analysis. The chemopreventive potential of all compounds was evaluated against SW480 human colon adenocarcinoma cells and the non-malignant CHO-K1 cell line. Among the tested compounds, hybrids 10b-c, 11b and 12b displayed the best anticancer activity with IC50 values between 0.131-0.183 mM and selectivity indices higher than 1 after 48 h of treatment. Selectivity indices were comparable to those reported for the reference drug, 5-fluorouracil (SI > 1). The SAR analysis showed that compounds with two carbon atom alkylic chains displayed the best activity (10b, 11b and 12b). Modeling studies including drug-likeness, bioactivity score and ADME/tox studies using online tools like molinspiration and Osiris suggested that these designed hybrids have a good pharmacological profile and can be considered as promising scaffolds for further studies in the search for new therapeutic alternatives to treat colorectal cancer. | en |
| DOI | https://doi.org/10.22037/ijpr.2020.114347.14806 | en |
| Keyword | S-allyl cysteine | en |
| Keyword | NSAIDs | en |
| Keyword | Hybrid | en |
| Keyword | Cell death | en |
| Keyword | Colorectal cancer | en |
| Keyword | In-silico | en |
| Keyword | ADME | en |
| Publisher | Brieflands | en |
| Title | Promising Hybrids Derived from S-Allylcysteine and NSAIDs Fragments against Colorectal Cancer: Synthesis, <i>In-vitro</i> Evaluation, Drug-Likeness and <i>In-silico</i> ADME/tox Studies | en |
| Type | Original Article | en |
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