In Silico Screening for the Potential of Allicin Compound from Allium sativum as an cancer madicine Anisa Minatani (a*), Hanum Isfaeni (b)
(a) Universitas Negeri Jakarta
Jl. R.Mangun Muka Raya No.11, RT.11/RW.14, Rawamangun, Kec. Pulo Gadung, Kota Jakarta Timur, Daerah Khusus Ibukota Jakarta 13220, Indonesia
*minatanianisa[at]gmail.com
(b)Biology Education Master Study Program,
Faculty Of Mathematics and Sciences,
Universitas Negeri Jakarta
Abstract
The drug discovery process is very complex and requires many stages and takes 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 method that can be used to design new drugs is molecular docking. The aim of this research is to carry out molecular docking simulations and toxicity tests for the allicin compound as a mitogen-activated protein kinase 8/9/10 (c-jun n-terminal kinase) in cancer. Based on the docking results of the mitogen target protein with the allicin compound, an RMSD value of 0 was obtained and a binding affinity value of -7.3. An RMSD value of 0 indicates that the native ligand conformation resulting from docking is close to the true conformation. Apart from molecular docking, this research also carried out physicochemical analysis, drug similarity, pharmacokinetics and toxicity. Allicin has quite good physicochemical, druglikeness and pharmacokinetic parameters.
