A novel series of potent and selective IKK2 inhibitors

Bingham, Alistair H.A.; Davenport, Richard; Gowers, Lewis; Knight, Roland L.; Lowe, Christopher; Owen, David A.; Parry, David M.; Pitt, William R.

doi:10.1016/j.bmcl.2003.10.047

Cited by 48 publications

(31 citation statements)

References 15 publications

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“…In this context hydrogen bonds play a key role in the gain of enthalpy. They are also crucial to improve selectivity as they are determined 26 …”

Section: G H T S ∆ = ∆ − ∆ (2)mentioning

confidence: 99%

“…Furthermore, in the drug optimization process, it is often observed that electron-withdrawing or donating substituents have opposite effects on the activity of the compounds. Some of the underlying causes of such structure-activity relationships (SAR) could be traced to a modulation of the hydrogen-bonding interaction of the inhibitor with the receptor [26].…”

Section: Introductionmentioning

confidence: 99%

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It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

Yunta¹

2017

AJMO

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The effect of weak intermolecular interactions on the binding affinity between ligand-protein complexes plays an important role in stabilizing a ligand at the interface of a protein structure. In this review article, we will explore the different ways of taking into account these interactions, mainly intramolecular hydrogen bonds, in docking calculations. Their possible limitations and their suitable application domains are highlighted. Inspection of the outliers of this study probed very stimulating, as it provides opportunities and inspiration to medicinal chemists, being a reminder of the impact that minimal chemical modifications can have on biological activities.

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“…In this context hydrogen bonds play a key role in the gain of enthalpy. They are also crucial to improve selectivity as they are determined 26 …”

Section: G H T S ∆ = ∆ − ∆ (2)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

It Is Important to Compute Intramolecular Hydrogen Bonding in Drug Design?

Yunta¹

2017

AJMO

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“…Importance of hinge region, Glu97 and Cys99 hydrogen bonding has already been explained by other researchers, who working on the IKK inhibitor design and synthesis. 4,9,10 Our docking simulation study can be correlated with the previous study and exhibits the hinge region hydrogen bonding with ligand. 11 We have successfully employed the homology model in the structure based VS scheme to search ChemDiv database that contains 26,953 compounds.…”

Section: Introductionmentioning

confidence: 80%

“…In this study we used different scoring functions available in FlexX module. Totally 40(7.40%) active compounds that have IC 50 value ranges from 8 nM to 1500 nM were collected from the literature 2,5,7,9,10,[30][31][32][33][34][35][36][37] and randomly chose 500 (92.60%) ChemDiv 38 GPCR focused library compounds that were used as decoys. FlexX-Pharm was used to define pharmacophore constraints, hinge region Cys99 donor mentioned as an optional constraint.…”

Section: Scoring Function Identificationmentioning

confidence: 99%

IKKβ inhibitors identification part I: Homology model assisted structure based virtual screening

Nagarajan¹,

Doddareddy²,

Choo³

et al. 2009

Bioorganic & Medicinal Chemistry

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“…The formation of supramolecular complexes will protect the phenolic hydroxyl groups of adrenaline, influence the electron transfer properties of adrenaline, and make them hard to donate electrons and be oxidized. According to the classical drug design paradigm [25,26], the effect of a drug in human body is a conse quence of the molecular recognition between the drug and the biological target. The pharmacological activ ity of a drug is ultimately determined by the interac tions between the drug and its target.…”

Section: The Dft Study Of Ad-db18c6 Supramolecular Complexesmentioning

confidence: 99%