Fig. 3
From: In silico decrypting of the bystander effect in antibody–drug conjugates for breast cancer therapy
Effect of H-bonding and electrostatic interactions in bystander effect. (a) Number of hydrogen bonds along the MD simulations. (b) Molecular structures illustrating the electrostatic interactions between charged payloads and POPC molecules. The payloads are depicted in ball-stick representation colored by atom type, and the POPC as sticks with the same pattern scheme. Image created using VMD software version 1.9.4. (c) Schematic representation of the two steps for the payload permeation by passive diffusion through the lipid bilayer. (d) PMF profiles for the payloads’ permeation of POPC. Top: Deruxtecan derivatives. Center: Auristatin derivatives. Bottom: Maytansinoid derivatives. (e) Correlation between the size of the linker, expressed as radius of gyration (Rg), and the energy barriers (ΔG) of the two stages during the passive diffusion process.
