Computational prediction of biological activity of 5-(2-oxoindolin-3-ylidene)-substituted of 3-(benzo[d]thiazol-2-ylamino)-2-thioxothiazolidin-4-ones

Mosula, L. M.; Vynnytska, N. I.

doi:10.7124/bc.000B15

Biopolym. Cell. 2025; 41(2):130.

http://dx.doi.org/10.7124/bc.000B15

Bioorganic Chemistry

Computational prediction of biological activity of 5-(2-oxoindolin-3-ylidene)-substituted of 3-(benzo[d]thiazol-2-ylamino)-2-thioxothiazolidin-4-ones

1Mosula L. M., 1Vynnytska N. I.

I. Horbachevsky Ternopil National Medical University
m.Voli, 1, Ternopil, Ukraine, 46001

Abstract

Aim. To carry out in silico research of potential affinity of 5-isatinylidene derivatives of 3-(benzo[d]thiazol-2-ylamino)-2-thioxothiazolidin-4-one to biotargets and determine their possible belonging to ATC classes. Methods. Web tool SuperPred 3.0. Results. Determined the predominant antitumour activity of the compounds. The potential biological activity of derivatives 5–19 was compared with the in vitro efficacy of the core heterocycle, previously synthesized compounds 1–4 and the known effect of the antineoplastic drug Sutent (Pfizer Inc., USA). The compounds exhibited the hignest group efficiency against two targets: Cathepsin D and Casein kinase II alpha/beta (Model accuracy are 98.95% and 99.23%, respectively). Determined the important role of the isatinylidene moiety on the biological activity of the derivatives. Conclusions. The highest probability of structural similarity to drugs with ATC code L01XE is predicted for compound 2 (38.18%). Compounds 15 and 19 are considered potential multi-hitters. The highest affinity is predicted for compounds: 19 (99.80% to Cath-D) and 1 (93.56% to CK2). These values exceed those predicted for Sutent. The results obtained herein provide a platform for structure-based optimization of these derivatives.

Keywords: rhodanine, benzothiazole, 2-oxoindolin-3-ylidene, biological activity, Drug Development, SAR analysis

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