Molecular Docking And Molecular Dynamics Simulation Studies On Interaction Between Caspase-3and Betulinic Acid Derivatives

Characteristic of the people living with HIV is the CD4+T lymphocyteapoptosis, cell apoptosis. In the process of cell apoptosis, Caspase3executives atthe core position, it is the activation of apoptosis into the stage of irreversible.Therefore, inhibition of the Caspase3activity will reduce HIV infected CD4+Tcell apoptosis, it can achieve the goal of AIDS treatment.This paper was studied the interaction between Caspase-3enzymes andbetulinic acid (Bet01) and its four derivatives (Bet02Bet03, Bet04, Bet05) bymolecular docking and molecular dynamics methods. After10ns simulation,TheRMSD trajectory of five complex system and betulinic acid (Bet01) and its fourderivatives (Bet02Bet03, Bet04, Bet05) and Caspase-3enzyme can reach theequilibrium state formed stable compounds. Group introduction in betulinic acidinfrastructure to improve the system stability has played a good role, the complexsystem of Cas-Bet02, Cas-Bet03, Cas-Bet04combined with Cas-Bet05freeenergy than Cas-Bet01not introducing group. This experiment by3hydrogenbonding effect is relatively good compound system, Cas-Bet01, Cas-Bet02，Cas-Bet03and Cas-Bet04, its inhibitor common characteristic is the basis of betulinicacid structure C28introducing reactive group, which were betulinic acidinfrastructure C3, C28reactive group is introduced at the same time. The resultsshow that in betulinic acid C28bit into groups of Caspase-3inhibition ability isstronger than in C3, C28into groups at the same time; On the reactive groupselection, into smaller, easy and Caspase3form hydrogen bonding groups toimprove inhibition. The research results of this study can provide designbetulinic acid and its derivatives of peptide Caspase3inhibitors to providetheoretical reference, and help to look for new anti-hiv drugs have higher activity and better result.