(A) Principal component analysis of the 2D projections of trajectories for the 6KZP-native complex and the 6KZP-montelukast complex.

<p>Two-dimensional contour map of the Gibbs Free Energy Landscape (FEL) during 100 ns MD simulations for (B) the 6KZP-native complex and (C) the 6KZP-montelukast complex. The first and last principal components (PCs) indicate the components used to capture approximately 80% of the total dynami...

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Bibliographic Details
Main Author:	Pedro Fong (2378413) (author)
Other Authors:	Susana Roman Garcia (22021790) (author), Melanie I. Stefan (8174304) (author), David C. Sterratt (20691326) (author)
Published:	2025
Subjects:	Biophysics Biochemistry Cell Biology Genetics Molecular Biology Neuroscience Pharmacology Biotechnology Cancer Infectious Diseases Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified type calcium channels suppress neurological diseases simulate molecular docking monte carlo cell gromacs molecular dynamics docking results indicated div >< p central nervous system boltzmann surface area ligand binding modes type calcium channel high binding affinity approved drugs targeting md simulations showed mcell simulations indicated approved drug montelukast binding affinities approved drugs high stability drug administration appropriate drug 1 channel synaptic vesicles synaptic region synaptic cleft silico </ reach synapses pharmacokinetic properties montelukast reduced may reduce literature suggested like properties human blood genetic algorithm epileptic seizures diabetic neuropathy brain barrier appropriate pharmacodynamic
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(A) Principal component analysis of the 2D projections of trajectories for the 6KZP-native complex and the 6KZP-montelukast complex.

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