A comprehensive survey of prospective structure-based virtual screening for early drug discovery in the past fifteen years

H Zhu, Y Zhang, W Li, N Huang - International Journal of Molecular …, 2022 - mdpi.com
Structure-based virtual screening (SBVS), also known as molecular docking, has been
increasingly applied to discover small-molecule ligands based on the protein structures in …

[HTML][HTML] Targeting IKKβ in cancer: challenges and opportunities for the therapeutic utilisation of IKKβ inhibitors

JA Prescott, SJ Cook - Cells, 2018 - mdpi.com
Deregulated NF-κB signalling is implicated in the pathogenesis of numerous human
inflammatory disorders and malignancies. Consequently, the NF-κB pathway has attracted …

Evaluation of the IKKβ binding of indicaxanthin by induced-fit docking, binding pose metadynamics, and molecular dynamics

M Allegra, M Tutone, L Tesoriere, A Attanzio… - Frontiers in …, 2021 - frontiersin.org
Background: Indicaxanthin, a betaxanthin belonging to the betalain class of compounds, has
been recently demonstrated to exert significant antiproliferative effects inducing apoptosis of …

Abietic acid suppresses non-small-cell lung cancer cell growth via blocking IKKβ/NF-κB signaling

X Liu, W Chen, Q Liu, J Dai - OncoTargets and therapy, 2019 - Taylor & Francis
Background Abietic acid (AA) is one of the terpenoids, which are multifunctional natural
compounds. It has been reported that AA possesses favorable therapeutic effects on …

Small molecule binding to inhibitor of nuclear factor kappa-B kinase subunit beta in an ATP non-competitive manner

JV Napoleon, S Singh, S Rana, M Bendjennat… - Chemical …, 2021 - pubs.rsc.org
Inhibitor of nuclear factor kappa-B kinase subunit beta (IKKβ) is a key regulator of the
cannonical NF-κB pathway. IKKβ has been validated as a drug target for pathological …

Virtual structure-based docking and molecular dynamics of FDA-approved drugs for the identification of potential IKKB inhibitors possessing dopaminergic activity in …

PC Gurram, S Satarker, A Nassar, J Mudgal… - Chemical Papers, 2023 - Springer
In Alzheimer's disease (AD), neuroinflammation is detrimental in causing
neurodegeneration. In the central nervous system, inhibitor of nuclear factor kappa B kinase …

Towards multi-target glioblastoma therapy: Structural, distribution, and functional insights into protein target candidates

E Anas, E Hoover, AL Ille, AM Ille, S Amico-Ruvio - Brain Research, 2024 - Elsevier
Glioblastoma is the most commonly occurring and most lethal primary brain tumor.
Treatment options are limited in number and therapeutic development remains a major …

Jietacins, azoxy natural products, as novel NF-κB inhibitors: Discovery, synthesis, biological activity, and mode of action

M Watanabe, A Sugawara, Y Noguchi, T Hirose… - European Journal of …, 2019 - Elsevier
Deregulation of NF-κB plays an important role in various diseases by controlling cell growth,
inflammation, the immune response, and cytokine production. Although many NF-κB …

Function, structure and topology of protein kinases

S Röhm, A Krämer, S Knapp - 2021 - Springer
Protein kinases represent one of the most successful target classes for the development of
new medicines. Because of their key roles in cellular signalling, kinases are stringently …

Acetate/Alkoxide/Halide Shuttle Systems Mediated by Lewis Acid Catalysts for Insertion Reaction of a One-Carbon Unit into Carbon–Carbon or Carbon–Halogen …

Y Nishimoto, M Yasuda - Synlett, 2024 - thieme-connect.com
In this account, we describe our research on a Lewis acid-catalyzed insertion reaction of α-
diazo esters into a carbon–carbon or carbon–halogen bond. Indium catalysts mediated not …