Data for: Rational design, synthesis and in vitro neuroprotective evaluation of VP11, a candidate dual LRRK2/GSK3β ligand for Parkinson's disease
Abstract
Data for: “Rational design, synthesis and in vitro neuroprotective evaluation of VP11, a candidate dual LRRK2/GSK3β ligand for Parkinson’s disease” This dataset supports a study of VP11 (N-(4-(4-chlorobenzamido)phenyl)picolinamide), a picolinamide designed in silico as a candidate ligand for leucine-rich repeat kinase 2 (LRRK2) and glycogen synthase kinase-3β (GSK3β), then synthesised and tested in SH-SY5Y cells. Contents Library SMILES: SMILES of the designed virtual library, compiled from the authors’ tables (CSV), and of VP11. Some library entries are incomplete or duplicated; these are flagged in the files and described in the README. Docking: AutoDock Vina result tables for the primary hits and the optimised picolinamide series, plus configuration files, ligand PDBQT files, output poses and logs for GSK3β (PDB 9PE9) and LRRK2 (PDB 9C76). Spectra: raw and exported UV-Vis, FTIR, ¹H NMR and GC-MS data for VP11. Cell assays: raw absorbance and derived values for the MTT cytotoxicity assay, the 6-hydroxydopamine (6-OHDA) concentration-response, and the neuroprotection assay in SH-SY5Y cells, including the four-parameter logistic fit. Synthesis: photographs of the synthesised compound and of a reagent. Molecular dynamics trajectories, GNINA poses and MM-GBSA/MM-PBSA files are not included in this version. See README.md for the folder structure and software used. Licence: CC BY 4.0.
