Prediksi Sifat Farmakokinetik, Toksisitas dan Aktivitas Sitotoksik Turunan N-Benzoil-N’-(4-fluorofenil)tiourea sebagai Calon Obat Antikanker melalui Pemodelan Molekul

Abstrak

Designing new drugs can be performed by structural modification that are made by altering substituted groups which will changes the physical chemistry properties, the pharmacokinetics, toxicity, and activity of each compound. These changes can be predicted by in silico tests. This study aims to predict the physicochemistry properties, pharmacokinetic (ADME), toxicity and cytotoxic activity of 23 compounds of N-benzoyl-N’-(4-fluorophenyl)thiourea derivatives as candidate of anticancer drugs. The in silico test is performed by means of a compound dosage that will predict its activity with the target enzyme SIRT1, PDB ID.4I5I. The result of the bonding form of energy are described by the value of Rerank Score (RS), using the Molegro Virtual Docker program. Compounds with small RS values are predicted to have a great activity. The results of in silico test can be concluded that most N-benzoyl-N’-(4-fluorophenyl)thiourea derivatives ahave good pharmacokinetic properties, cause relatively low toxicity and have greater cytotoxic activity than ligand 4I5_601, and the N-(4-phenylazobenzoyl)-N’-(4-fluorophenyl)thiourea compound are predicted to have the greatest cytotoxic activity.