Design and synthesis of novel benzothiazole-pyrazole derivatives: cytotoxicity against panc-1 cancer cells and EGFR, antioxidant activity, molecular docking, MD simulations, ADMET, and DFT analysis.

Authors

Ahmed A Waleed, Hamid H Mohammed, Najim A Al-Masoudi, Yahia Bekkar, Lanez Elhafnaoui, Dalal Harkati

Published in

In silico pharmacology. Volume 14. Issue 3. Pages 261. Epub Oct 17, 2026.

Abstract

A new benzothiazole-based pyrazole-imine derivatives 10 and 11 were prepared from 6-methoxy-1,3-benzothiazole-2-amine (4) through successive multi-steps synthesis. Biological evaluation demonstrated that compound 11 exhibited notable antiproliferative activity against Panc-1 cancer cells (IC₅₀ = 93.4 µM), while exhibiting lower cytotoxicity toward healthy HDFn cells (IC₅₀ = 213.2 µM). Additionally, compound 11 displayed significant antioxidant activity, with 92.79% DPPH radical-scavenging activity at 100 µg/mL, comparable to ascorbic acid (95%). Molecular docking predicted favorable binding of compound 11 to GPR119, human ribonucleotide reductase, and RIP1 protein kinase, while ADMET, DFT, MEP, ELF/LOL, and RDG/NCI analyses provided complementary insights into its physicochemical properties, electronic characteristics, and protein-ligand interactions. Molecular dynamics simulations over 100 ns further supported the stability of the selected protein-ligand complexes. Overall, these experimental and computational findings identify compound 11 as a promising lead compound for further optimization and experimental validation as a potential antiproliferative and antioxidant agent.
The online version contains supplementary material available at https://doi.org/10.1007/s40203-026-00737-x.

PMID:
42894561
Bibliographic data and abstract were imported from PubMed on 19 Oct 2026.

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