Rational design of allosteric modulators: Challenges and successes
A Chatzigoulas, Z Cournia - Wiley Interdisciplinary Reviews …, 2021 - Wiley Online Library
… of targets leading to the establishment of rational design of allosteric modulators as a new
… property of the protein conformational ensemble, allosteric drug design has the potential to …
… property of the protein conformational ensemble, allosteric drug design has the potential to …
Recent trends in rationally designed molecules as kinase inhibitors
P Prasher, M Sharma, Y Chan, SK Singh… - Current Medicinal …, 2023 - ingentaconnect.com
… of rationally designed kinase inhibitors and their application in the management of malignancies.
Scheme 1 illustrates the interplay between different kinases in … kinase inhibitors [8-53]. …
Scheme 1 illustrates the interplay between different kinases in … kinase inhibitors [8-53]. …
Trends in kinase drug discovery: targets, indications and inhibitor design
MM Attwood, D Fabbro, AV Sokolov, S Knapp… - Nature Reviews Drug …, 2021 - nature.com
… The salt bridge between αC E501 and K483 is not present in this inactive conformation. f |
Example of a type 3 inhibitor binding mode in the kinase … Strategies for rational inhibitor design …
Example of a type 3 inhibitor binding mode in the kinase … Strategies for rational inhibitor design …
[HTML][HTML] Rational drug design of Axl tyrosine kinase type I inhibitors as promising candidates against cancer
E Sarukhanyan, S Shityakov, T Dandekar - Frontiers in Chemistry, 2020 - frontiersin.org
… In the current study, we introduce systematic computational analysis for the DFG-in conformation
of the Axl kinase to inhibit its activity using different sets of molecular docking algorithms …
of the Axl kinase to inhibit its activity using different sets of molecular docking algorithms …
[HTML][HTML] In silico Methods for Design of Kinase Inhibitors as Anticancer Drugs
Z Gagic, D Ruzic, N Djokovic, T Djikic… - Frontiers in …, 2020 - frontiersin.org
… and inactive kinase conformations … for rational design of allosteric modulators, the authors
of this study opened an exciting avenue for future discovery of novel class of kinase inhibitors …
of this study opened an exciting avenue for future discovery of novel class of kinase inhibitors …
Dual-target kinase drug design: Current strategies and future directions in cancer therapy
D Sun, Y Zhao, S Zhang, L Zhang, B Liu… - European Journal of …, 2020 - Elsevier
… site with DFG-in conformation, while Type II inhibitors bind to protein kinase with the DFG …
target kinase inhibitors is conducive to the rational design of a dual- or even multi-target kinase …
target kinase inhibitors is conducive to the rational design of a dual- or even multi-target kinase …
Fragment-based drug design facilitates selective kinase inhibitor discovery
ZZ Wang, XX Shi, GY Huang, GF Hao… - Trends in Pharmacological …, 2021 - cell.com
… and bind into the highly conserved ATP binding site of kinases. The large number of PKs and
other type of ATP-binding … exhibited conserved binding conformation at the same protein [ …
other type of ATP-binding … exhibited conserved binding conformation at the same protein [ …
Designing of kinase hinge binders: A medicinal chemistry perspective
V Sharma, M Gupta - Chemical Biology & Drug Design, 2022 - Wiley Online Library
… loop that controls the active and inactive conformation of the kinase. At the start of the …
rationally designed different quinoline derivatives in order to obtain selective PI3Kβ inhibitors…
rationally designed different quinoline derivatives in order to obtain selective PI3Kβ inhibitors…
Protein allostery in rational drug design
T Kinoshita - Protein Allostery in Drug Discovery, 2019 - Springer
… The Type-I inhibitor binds to the DFG-in conformation and has no involvement in the R-spine…
-II inhibitor binds to the DFG-out conformation and the hydrophobic moiety of the inhibitor …
-II inhibitor binds to the DFG-out conformation and the hydrophobic moiety of the inhibitor …
DFG-1 residue controls inhibitor binding mode and affinity, providing a basis for rational design of kinase inhibitor selectivity
M Schröder, AN Bullock, O Fedorov… - Journal of medicinal …, 2020 - ACS Publications
… of the kinase hinge region that connect the two large kinase lobes. Type II inhibitors often
also interact with the kinase hinge, but they target an inactive conformation characterized by …
also interact with the kinase hinge, but they target an inactive conformation characterized by …