… imidazo [2, 1-b] oxazole derivatives as potential mutant BRAF kinase inhibitors: 3D-QSAR, molecular docking, molecular dynamics simulation, and ADMETox studies
M Boutalaka, S El Bahi, M Alaqarbeh… - … and Dynamics, 2024 - Taylor & Francis
… Molecular docking simulation shows the interactions between ligands and target receptors.
The target design compounds (T 1 -T 4 ) were compared to the more active molecule 11r …
The target design compounds (T 1 -T 4 ) were compared to the more active molecule 11r …
Virtual structure-based docking, WaterMap, and molecular dynamics guided identification of the potential natural compounds as inhibitors of protein-tyrosine …
B Manasa, S Manandhar, G Hari, K Priya… - … of Molecular Structure, 2021 - Elsevier
… properties were selected for WaterMap analysis and Molecular dynamics simulation study.
The top … Water map analysis performs detailed thermodynamic based calculations like relative …
The top … Water map analysis performs detailed thermodynamic based calculations like relative …
Allosteric activation of PI3Kα results in dynamic access to catalytically competent conformations
… We carried out molecular dynamics simulations to determine, … on the lipid kinase activity of
phosphoinositide 3-kinase. … Analysis of the data shows that the absence of the nSH2 domain …
phosphoinositide 3-kinase. … Analysis of the data shows that the absence of the nSH2 domain …
Effect of pH on the structure and function of pyruvate dehydrogenase kinase 3: Combined spectroscopic and MD simulation studies
… activity assay. In addition, we studied conformational dynamics of the protein using classical
molecular dynamics (… The enzyme activity studies revealed that maximum kinase activity of …
molecular dynamics (… The enzyme activity studies revealed that maximum kinase activity of …
Watermap and molecular dynamic simulation-guided discovery of potential PAK1 inhibitors using repurposing approaches
… , which was essential to inhibit the kinase activity of PAK1. The … Further, the DFT and ESP
analyses revealed that the drug … thermodynamic analysis to study the role of structure and …
analyses revealed that the drug … thermodynamic analysis to study the role of structure and …
How Parkinson's disease-related mutations disrupt the dimerization of WD40 domain in LRRK2: a comparative molecular dynamics simulation study
X Li, M Ye, Y Wang, M Qiu, T Fu, J Zhang… - Physical Chemistry …, 2020 - pubs.rsc.org
… Taken together, our study not only revealed the structural … structurally adjacent to the
kinase domain, indicating the effect of WD40 conformational alteration on LRRK2 kinase activity. …
kinase domain, indicating the effect of WD40 conformational alteration on LRRK2 kinase activity. …
Thermodynamic profile and molecular modeling of the interaction between Grb2 dimer and flavonoids Rutin and Morin
… Grb2 is also a global regulator of FGFR2 kinase activity before extracellular … for molecular
docking and molecular dynamics simulations. The combination of the obtained results shows …
docking and molecular dynamics simulations. The combination of the obtained results shows …
Identification of AtHsp90. 6 involved in early embryogenesis and its structure prediction by molecular dynamics simulations
A Luo, X Li, X Zhang, H Zhan, H Du… - Royal Society …, 2019 - royalsocietypublishing.org
… key molecular chaperone involved in folding the synthesized protein and controlling protein
quality. Conformational dynamics coupled to ATPase activity … potential analysis revealed the …
quality. Conformational dynamics coupled to ATPase activity … potential analysis revealed the …
[HTML][HTML] Computational driven molecular dynamics simulation of keratinocyte growth factor behavior at different pH conditions
MB Boroujeni, MS Dastjerdeh, MA Shokrgozar… - Informatics in Medicine …, 2021 - Elsevier
… the structure, stability, and function of proteins [[59], [60], [61]]. Our finding revealed that with
… and behavior of rhKGF were also similar to the Sphingosine kinase 1 (SphK1) protein. As it …
… and behavior of rhKGF were also similar to the Sphingosine kinase 1 (SphK1) protein. As it …
Uncovering the structural and binding insights of dual inhibitors simultaneously targeting two distinct sites on EGFR kinase
KK Bhanja, M Sharma, N Patra - The Journal of Physical …, 2023 - ACS Publications
… performed conventional molecular dynamics simulations and … These variations contribute
to irregular kinase activity and … Furthermore, our findings reveal that the typical K745–E762 …
to irregular kinase activity and … Furthermore, our findings reveal that the typical K745–E762 …