In Silico Studies of New Telomerase Inhibitors | ||
| Delta University Scientific Journal | ||
| Article 4, Volume 5, Issue 1, April 2022, Pages 30-38 PDF (687.76 K) | ||
| Document Type: Original research papers | ||
| DOI: 10.21608/dusj.2022.233892 | ||
| Abstract | ||
| Many studies have demonstrated that treatment with NSAIDs reduces the incidence and mortality of a wide range of tumors. The anticarcinogenic effects of NSAIDs are primarily attributed to their COX-2 inhibitory activity. However, increasing evidence suggests the involvement of molecular targets other than COX in the anti-proliferative effects and induction of apoptosis of selective COX-2 inhibitors such as telomerase enzyme. Telomerase has been found to be activated in more than 80% of human cancers and, therefore, can be considered as a potential marker for tumorigenesis. In this work, the drug-likeness of 14 reported 5,5-diphenylimidazolidine-2,4-diones, as potential COX-2 inhibitors, was calculated using Molsoft program and 10 of the tested compounds showed acceptable drug-likeness scores. Compound 3 which showed good COX-2 inhibitory activity is not expected to show acceptable pharmacokinetic profile according to the low drug-likeness score obtained (-0.11). However, the less potent compounds 10 and 13 showed the best drug-likeness scores 0.70 and 0.86, respectively. Docking of compound 13 into telomerase enzyme active site, showed three strong hydrogen bonds with the conserved aminoacids (LYS 406, & LYS 189 | ||
| Keywords | ||
| Telomerase; Antitumor activity; Docking; Drug-likeness | ||
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