2D and 3D illustration of the docked structures between human Ca<sub>v</sub>3.1 (PDB: 6KZP) and native ligand and montelukast, generated by Pymol and LigPlot + .

<p>The annotated yellow dotted lines indicate the distance between the atoms, measured in angstroms. The green dotted lines represent hydrogen bonding. The red spoked arcs indicate the residues making hydrophobic contacts with the ligand.</p>

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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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2D and 3D illustration of the docked structures between human Ca<sub>v</sub>3.1 (PDB: 6KZP) and native ligand and montelukast, generated by Pymol and LigPlot + .

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