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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 …
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 …
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 …
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 …
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
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 …
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 …
In Alzheimer's disease (AD), neuroinflammation is detrimental in causing
neurodegeneration. In the central nervous system, inhibitor of nuclear factor kappa B kinase …
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 …
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 …
inflammation, the immune response, and cytokine production. Although many NF-κB …
Function, structure and topology of protein kinases
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 …
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 …
diazo esters into a carbon–carbon or carbon–halogen bond. Indium catalysts mediated not …