Structural and Energetic Affinity of Annocatacin B with ND1 Subunit of the Human Mitochondrial Respiratory Complex I as a Potential Inhibitor: An In Silico Comparison Study with the Known Inhibitor Rotenone

ND1 subunit possesses the majority of inhibitor binding domain human mitochondrial respiratory complex I. This is an attractive target for search new inhibitors that seek dysfunction. It known, from in vitro experiments, some metabolites Annona muricata called acetogenins have important biological activities, such as anticancer, antiparasitic, and insecticide. Previous studies propose inhibitory activity bovine I by bis-tetrahydrofurans annocatacin B, however, there are few on its effect In this work, we evaluate silico molecular energetic affinity B molecule with order to elucidate potential capacity be a good subunit. For purpose, quantum mechanical optimizations, dynamics simulations mechanics/Poisson–Boltzmann surface area (MM/PBSA) analysis were performed. As control compare our outcomes, rotenone, which known inhibitor, was chosen. Our results show has greater structure, size folding probably main characteristics contributed stabilize complex. Furthermore, MM/PBSA calculations showed 35% stronger free energy compared rotenone Detailed shows aliphatic chains play key role coupling distributing favorable interactions throughout major part structure. These consistent experimental mention may