Molecular Docking and Toxicity Test of Turmeric Curcumin Compounds (Curcuma longa) as Beta-Secretase 1 (BACE1) Inhibitors in Alzheimer^s Disease Pretty Nurwhite Tika (a*), Hanum Isfaeni (b)
a) Master of Biology Education, Jakarta State University, Jl. R.Mangun Muka Raya No.11, Jakarta 13220, Indonesia
*prettynt14[at]gmail.com
b) Master of Biology Education, Jakarta State University, Jl. R.Mangun Muka Raya No.11, Jakarta 13220, Indonesia
Abstract
The drug discovery process is very complex, requiring many steps and a long time. Drug design with a structural approach using computational methods can increase the speed of the drug discovery process. The goal of drug design is to find chemical compounds that can interact well with receptors. One of the methods that can be used to design new drugs is molecular docking. The purpose of this study is to conduct molecular docking simulations and toxicity tests of the turmeric curcumin compound (Curcuma longa) as a beta-secretase 1 (BACE1) inhibitor in Alzheimer^s disease. Based on the docking result of the BACE1 target protein with the curcumin compound, an RMSD value of 0 and a binding affinity value of -7.3 were obtained. An RMSD value of 0 indicates that the native ligand conformation of docking results is close to the real conformation. In addition to molecular docking, this study also conducted physicochemical analysis, drug similarity/druglikeness, pharmacokinetics, and toxicity. Curcumin has good physicochemical parameters, druglikeness, and pharmacokinetics. However, based on the results of the toxicity analysis, this curcumin compound has immunotoxic potential, so further research is needed regarding the use of curcumin as a drug candidate.
