Computational protocol: Small molecule kinase inhibitor LRRK2-IN-1 demonstrates potent activity against colorectal and pancreatic cancer through inhibition of doublecortin-like kinase 1

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Protocol publication

[…] The ligand structure for LRRK2-IN-1 was constructed in ChemDraw (CambridgeSoft®) and energy-minimized with UCSF Chimera []. Homology models of DCLK1 isoform 2 (DCLK-long-α) and 4 (DCLK-long-β) were generated using SparksX Fold Recognition software []. Docking analyses were carried out with PatchDock [] and results were visualized with UCSF Chimera and LigPlot +  []. Model predictions were checked for reasonable precision by repeating the modeling procedures using SwissModel []. […]

Pipeline specifications

Software tools ChemDraw, UCSF Chimera, PatchDock, LigPlot+
Applications Drug design, Protein interaction analysis
Organisms Homo sapiens
Diseases Gastrointestinal Neoplasms, Neoplasms, Colorectal Neoplasms