Inhibition of DRP-1 mitochondrial mitophagy and fission by novel α-aminophosphonates bearing pyridine: synthesis, biological evaluations, and computer-aided design

Table 1 Calculated docking scores (kcal/mol) of all synthesized compounds 3a–g with the target protein

Compounds	Dynamin-related protein 1 (DRP-1)
Compounds	Docking score (ΔG bind)	Docked complex (amino acid–ligand) interactions
3a	−7.66	H-donor ALA51 H-acceptor LYS222 Electrostatic interactions PRO181 THR180 LEU218 GLU60 ARG47
3b	−4.32	Electrostatic interactions PRO181 THR180 LEU218 ARG53 PHE24 ALA51
3c	−6.47	H-donor PHE24 Electrostatic interactions VAL56 LEU164 GLY163 GLN23 GLU60 GLY22
3d	−9.54	H-donor ALA51 H-acceptor ARG53 Electrostatic interactions PRO142 PHE183 GLU182 THR180 PRO181 LEU218
3e	−4.01	Electrostatic interactions GLY163 VAL56 GLU60 LEU164 GLN23
3f	−7.16	H-donor GLY219 SER52 Electrostatic interactions LYS222 THR180 LEU218 GLU60 PRO181 ALA51 PHE24
3g	−6.20	H-donor GLY163 π-hydrogen GLU60 Electrostatic interactions LYS222 VAL56 LEU164 PHE178

ISSN: 2661-801X