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• W4205691906 endingPage "82" @default.
• W4205691906 startingPage "82" @default.
• W4205691906 abstract "Telomerase, a reverse transcriptase enzyme involved in DNA synthesis, has a tangible role in tumor progression. Several studies have evidenced telomerase as a promising target for developing cancer therapeutics. The main reason is due to the overexpression of telomerase in cancer cells (85-90%) compared with normal cells where it is almost unexpressed. In this paper, we used a structure-based approach to design potential inhibitors of the telomerase active site. The MYSHAPE (Molecular dYnamics SHared PharmacophorE) approach and docking were used to screen an in-house library of 126 arylsulfonamide derivatives. Promising compounds were synthesized using classical and green methods. Compound 2C revealed an interesting IC50 (33 ± 4 µM) against the K-562 cell line compared with the known telomerase inhibitor BIBR1532 IC50 (208 ± 11 µM) with an SI ~10 compared to the BALB/3-T3 cell line. A 100 ns MD simulation of 2C in the telomerase active site evidenced Phe494 as the key residue as well as in BIBR1532. Each moiety of compound 2C was involved in key interactions with some residues of the active site: Arg557, Ile550, and Gly553. Compound 2C, as an arylsulfonamide derivative, is an interesting hit compound that deserves further investigation in terms of optimization of its structure to obtain more active telomerase inhibitors." @default.
• W4205691906 created "2022-01-26" @default.
• W4205691906 creator A5002272899 @default.
• W4205691906 creator A5020703621 @default.
• W4205691906 creator A5049445439 @default.
• W4205691906 creator A5052399683 @default.
• W4205691906 creator A5057723638 @default.
• W4205691906 date "2022-01-10" @default.
• W4205691906 modified "2023-10-05" @default.
• W4205691906 title "In Silico Design, Synthesis, and Biological Evaluation of Anticancer Arylsulfonamide Endowed with Anti-Telomerase Activity" @default.
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• W4205691906 doi "https://doi.org/10.3390/ph15010082" @default.
• W4205691906 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35056139" @default.
• W4205691906 hasPublicationYear "2022" @default.

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