Lorenzo Pallante , Antonio Rocca , Greta Klejborowska, Adam Huczyński , Gianvito Grasso , Jack Adam Tuszynski and Marco Agostino Deriu, „In silico Investigations of the Mode of Action of Novel Colchicine Derivatives Targeting β-Tubulin Isotypes: A Search for a Selective and Specific βIII Tubulin Ligand” Front. Chem., 2020, 8, 108
(A) Ligands’ RMSD from their starting position (colchicine in black, C19 in red). (B) Probability density function of the buried surface between the ligands and the αT5 loop (colchicine in black, C19 in red), averaged between two replicas during the last 20 ns of simulation. (C) Chemical structures of colchicine (C1) and compound C19 (C2). (D) representative snapshot of the simulation, which shows that compound C19 (red) is closer to αT5 loop (yellow) than colchicine (green).
