IKKβ inhibitors identification part II: Ligand and structure-based virtual screening
- IKKβ inhibitors identification part II: Ligand and structure-based virtual screening
- 샨티; 추현아; 조용서; 오광석; 이병호; 신계정; 배애님
- IkappaB kinase (IKK); IKKβ; Homology modeling; Virtual screening; Pharmacophore; Docking
- Issue Date
- Bioorganic & medicinal chemistry
- VOL 18, NO 11, 3951-3960
- IκB kinase (IKK) is critical in proinflammatory cytokine-induced IκBα phosphorylation and subsequent
activation of the nuclear transcription factor NF-κB complex. The activated NF-κB plays a major role in
the pathogenesis of a number of human disorders, such as rheumatic and chronic inflammatory diseases.
The inhibition of NF-κB activation by small molecule inhibitors that targets IKKβ may provide a pharmacological
basis for interfering with these acute processes. To date, only three inhibitors have passed preclinical
trials; on the other hand, identifying novel IKKβ inhibitors could evolve as potential candidates to
meet the clinical requirements in the future. In the present work, we have employed a virtual screening
(VS) method to identify novel compounds. The VS scheme is comprised of pharmacophore filtering and,
subsequently, receptor based screening. The VS scheme was applied to the databases of 1.04 million compounds
to identify three novel compounds that can inhibit the IKKβ at a micro molar range. Moreover,
these compounds can be raised into a potential anti-inflammatory drug candidate after optimizing and
passing several phases of clinical trials.
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