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VOL. 10, ISSUE 2 (2025)
Computational design and profiling of novel 1,2-benzisothiazole derivatives as multi-target anticancer agents
Authors
Abbas H Abdulsada
Abstract
Cancer remains a critical global health
challenge, necessitating the continuous development of novel and effective
therapeutic agents. The 1,2-benzisothiazole scaffold is a privileged structure
in medicinal chemistry, renowned for its diverse pharmacological profile. This
study employed an integrated computational strategy to design and evaluate ten
new 1,2-benzisothiazole derivatives, strategically modified at the R1 and R2
positions, as prospective anticancer agents. In silico ADMET
profiling using SwissADME predicted all compounds to possess excellent
drug-likeness, high gastrointestinal absorption, and favorable pharmacokinetic
properties. Induced-fit docking studies against six key oncology targets
(COX-1, COX-2, DHFR, MMP13, FGFR1, and NEP) revealed strong binding affinities,
with the introduction of a nitro group at R1 consistently enhancing activity.
Compounds 7, 9, and 10 emerged as top
multi-target binders. Molecular dynamics simulations confirmed the stability of
these complexes over a 50 ns trajectory, demonstrating low RMSD values and
persistent interactions. These results identify the designed
1,2-benzisothiazole derivatives, particularly 9, as highly
promising lead candidates for further experimental development as anticancer
therapeutics.
Pages:21-27
How to cite this article:
Abbas H Abdulsada "Computational design and profiling of novel 1,2-benzisothiazole derivatives as multi-target anticancer agents". International Journal of Pharmaceutical Science and Research, Vol 10, Issue 2, 2025, Pages 21-27
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