… MD simulation and MMGBSA calculations approaches to recognize concealed pharmacophoric features requisite for the optimization of ALK tyrosine kinase inhibitors …
… distinct structural features responsible for ALK TK inhibitory potency, … Molecular docking,
MD simulation, and MMGBSA computation … towards more potent ALK tyrosine kinase inhibitor. …
MD simulation, and MMGBSA computation … towards more potent ALK tyrosine kinase inhibitor. …
Theoretical and Experimental Investigations for Identification of Anaphylactic Lymphoma Kinase inhibitors
… The ALK tyrosine kinase receptor is a promising target in lung … MD simulation and MMGBSA
investigations confirm that the … at 9 [63], we were able to calculate the longrange electrostatic …
investigations confirm that the … at 9 [63], we were able to calculate the longrange electrostatic …
… simulation studies to identify potent AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and mass action kinetics calculations
Full article: Molecular docking and molecular dynamics simulation studies to identify potent
AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and …
AURKA inhibitors: assessing the performance of density functional theory, MM-GBSA and …
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
… This medication is also active against the ALK and hepatocyte growth factor receptor as …
calculations, which were more optimized for these systems analyzed than with the MM-GBSA …
calculations, which were more optimized for these systems analyzed than with the MM-GBSA …
Design of novel phosphatidylinositol 3-kinase inhibitors for non-hodgkin's lymphoma: Molecular docking, molecular dynamics, and density functional theory studies on …
AM Ali, AA Makki, W Ibraheem, M Abdelrahman… - Molecules, 2023 - mdpi.com
… by G protein-coupled receptors and tyrosine kinase receptors [5]. … MM-GBSA calculations
suggested that our chosen … et al. performed theoretical investigations by DFT calculations on …
suggested that our chosen … et al. performed theoretical investigations by DFT calculations on …
Deciphering the Shared and Specific Drug Resistance Mechanisms of Anaplastic Lymphoma Kinase via Binding Free Energy Computation
Y Yu, Z Wang, L Wang, Q Wang, R Tang, S Xiang… - Research, 2023 - spj.science.org
… By targeting ALK [8], the tyrosine kinase inhibitors (TKIs) are proved to be effective … MM/GBSA
binding free energy calculation, and found that the aromatic interaction network in the ALK-…
binding free energy calculation, and found that the aromatic interaction network in the ALK-…
Molecular dynamics and pharmacophore modelling studies of different subtype (ALK and EGFR (T790M)) inhibitors in NSCLC
PK Singh, O Silakari - SAR and QSAR in Environmental Research, 2017 - Taylor & Francis
… Interestingly, crizotinib, a multi-target tyrosine kinase inhibitor, an ALK inhibitor, is currently
… hits and ALK and EGFR (T790M) proteins were also calculated using the MM-GBSA method …
… hits and ALK and EGFR (T790M) proteins were also calculated using the MM-GBSA method …
Dissecting the role of ALK double mutations in drug resistance to lorlatinib with in-depth theoretical modeling and analysis
X Zhang, J Tong, T Wang, T Wang, L Xu, Z Wang… - Computers in Biology …, 2024 - Elsevier
… to discover and develop ALK tyrosine kinase inhibitors (TKIs) … , and MMGBSA combined
with free energy calculations and … (ALK G1202R/L1196M , ALK G1202R/L1198F , and ALK …
with free energy calculations and … (ALK G1202R/L1196M , ALK G1202R/L1198F , and ALK …
An integrated molecular modeling approach for in silico design of new tetracyclic derivatives as ALK inhibitors
SR Peddi, SK Sivan, V Manga - Journal of Receptors and Signal …, 2016 - Taylor & Francis
… the stability of protein ligand interactions and MM/GBSA calculations to compare binding …
tyrosine kinase (Citation1). Anaplastic lymphoma kinase (ALK) is a receptor tyrosine kinase …
tyrosine kinase (Citation1). Anaplastic lymphoma kinase (ALK) is a receptor tyrosine kinase …
Pharmacophore modeling and virtual screening in search of novel Bruton's tyrosine kinase inhibitors
A Sharma, BK Thelma - Journal of Molecular Modeling, 2019 - Springer
… –ligand complexes of each one of these 30 hits docked to the BTK protein structure were
obtained by performing a Prime MM-GBSA calculation by the VSW protocol [53]. MM-GBSA …
obtained by performing a Prime MM-GBSA calculation by the VSW protocol [53]. MM-GBSA …