Skrining Studi in Silico Potensi Farmakokinetika dan Toksisitas Senyawa 6,10,14-trimetil-2-pentadekanon dari Ekstrak Daun Ekaliptus

Abstract

Many people in Indonesia use traditional medicine for selfmedication, but health professionals/doctors are generally still reluctant to prescribe or use it because many traditional medicinal products are not produced from scientific methods that can be accounted for both from the origin of ingredients, manufacturing methods, and the final product. One class of secondary metabolite compounds that have antibacterial activity is terpenoids. In the research of Rutdianti, Rudi Kartika, Partomuan Simanjuntak with the title "Isolation and Identification of Terpenoid Chemical Compounds from Ethyl Acetate Isolates of Eucalyptus Leaves (Eucalyptus Deglupta Blume)", there is one compound namely 6,10, 14-trimethyl-2-pentadecanone, the compound will be discussed in this journal. Predicted physicochemical properties such as: molecular weight (BM): 264.485 g/mol, logarithm of octanol/water partition coefficient (Log P): 6.0145, number of bonds between atoms that can rotate (Torsion) Hydrogen Bond Acceptors (HBA): 1, Hydrogen Bond Donors (HBD): 0, and Polar Surface Activity (PSA): 121.105 performed using the pkCSM online tool. Terpenoid compounds 6, 10, 14-trimethyl-2-pentadecanone were drawn 2D molecular structures with the Chem Bio Draw Ultra Version 10 programme, then saved in the form of *.df or *.pdb files. Then, the terpenoid compound 6, 10, 14-trimethyl-2-pentadecanone structure was translated into SMILES format using the help of Online SMILES Translator. A positive test result indicated that the compound was mutagenic and could therefore act as a carcinogen. It can be seen that the terpenoid compound 6, 10, 14-trimethyl-2-pentadecanone is predicted not to cause mutagenic effects. It can also be seen that the derivatives are predicted not to cause skin sensitisation. From the results of this molecular modelling study, it can be concluded that the compound 6,10,14-trimethyl-2-pentadecanone is most feasible to be synthesised and continued with its activity tests in vitro and in vivo, because it is predicted to have the best activity and does not have hepatotoxic effects and other toxicity effects.