Small molecule adenosine 5′-monophosphate activated protein kinase (AMPK) modulators and human diseases

S Rana, EC Blowers, A Natarajan - Journal of medicinal chemistry, 2015 - ACS Publications
Adenosine 5′-monophosphate activated protein kinase (AMPK) is a master sensor of
cellular energy status that plays a key role in the regulation of whole-body energy …

Efficiently photocontrollable or not? Biological activity of photoisomerizable diarylethenes

IV Komarov, S Afonin, O Babii… - … –A European Journal, 2018 - Wiley Online Library
Diarylethene derivatives, the biological activity of which can be reversibly changed by
irradiation with light of different wavelengths, have shown promise as scientific tools and as …

Cyclodextrin‐templated porphyrin nanorings

P Liu, P Neuhaus, DV Kondratuk… - Angewandte Chemie …, 2014 - Wiley Online Library
Abstract α‐and β‐Cyclodextrins have been used as scaffolds for the synthesis of six‐and
seven‐legged templates by functionalizing every primary CH2OH with a 4‐pyridyl moiety …

Diarylethene moiety as an enthalpy-entropy switch: photoisomerizable stapled peptides for modulating p53/MDM2 interaction

AV Strizhak, O Babii, S Afonin, I Bakanovich… - Organic & …, 2020 - pubs.rsc.org
Analogs of the known inhibitor (peptide pDI) of the p53/MDM2 protein–protein interaction
are reported, which are stapled by linkers bearing a photoisomerizable diarylethene moiety …

Flexibility is important for inhibition of the MDM2/p53 protein–protein interaction by cyclic β-hairpins

E Danelius, M Pettersson, M Bred, J Min… - Organic & …, 2016 - pubs.rsc.org
Protein–protein interactions that have large, flat and featureless binding sites are difficult
drug targets. In the development of their modulators conventional drug discovery strategies …

Synthesis of aminopyrazole analogs and their evaluation as CDK inhibitors for cancer therapy

S Rana, YA Sonawane, MA Taylor, S Kizhake… - Bioorganic & medicinal …, 2018 - Elsevier
We synthesized a library of aminopyrazole analogs to systematically explore the
hydrophobic pocket adjacent to the hinge region and the solvent exposed region of cyclin …

Solution-state preorganization of cyclic β-hairpin ligands determines binding mechanism and affinities for MDM2

Y Ge, S Zhang, M Erdelyi, VA Voelz - Journal of chemical …, 2021 - ACS Publications
Understanding mechanisms of protein folding and binding is crucial to designing their
molecular function. Molecular dynamics (MD) simulations and Markov state model (MSM) …

Trp-Trp Cross-Linking: A Structure–Reactivity Relationship in the Formation and Design of Hyperstable Peptide β-Hairpin and α-Helix Scaffolds

KM Makwana, R Mahalakshmi - Organic letters, 2015 - ACS Publications
Using model peptide β-hairpin scaffolds, the facile formation of a remarkably stable
covalently cross-linked modification is reported in the tryptophan side chain, which confers …

Structure activity relationship (SAR) study identifies a quinoxaline urea analog that modulates IKKβ phosphorylation for pancreatic cancer therapy

S Sagar, S Singh, JR Mallareddy, YA Sonawane… - European journal of …, 2021 - Elsevier
Genetic models validated Inhibitor of nuclear factor (NF) kappa B kinase beta (IKKβ) as a
therapeutic target for KRAS mutation associated pancreatic cancer. Phosphorylation of the …

Thermodynamic consequences of stapling side‐chains on a peptide ligand using a lactam‐bridge: A theoretical study on anti‐angiogenic peptides targeting VEGF

M Kalathingal, YM Rhee - Proteins: Structure, Function, and …, 2024 - Wiley Online Library
Peptides are promising therapeutic agents for various biological targets due to their high
efficacy and low toxicity, and the design of peptide ligands with high binding affinity to the …