Sintesis dan Studi In Silico Senyawa 3‐(4‐Heptylbenzoyl)‐1‐[3‐({[(4- Heptylphenyl) Formamido] Methanethioyl} Amino) Propyl] Thiourea Sebagai Kandidat Antikanker
Keywords:
synthetis, in silico study, thioureaAbstract
Background: Cancer is a deadly disease and the highest cause of death in the world after heart disease. The high number of cancer cases that occur and the many side effects caused by chemotherapy treatment in cancer require development in cancer treatment. Objective: This study aims to determine whether the compound 3-(4-Heptylbenzoyl)-1-[3-({[(4-Heptylphenyl) Formamido] Methanethioyl}Amino)Propyl]Thiourea can be synthesized from 4-Heptilbenzoyl Chloride, KSCN, 1,3- Diaminopropane and to see its interaction with PDK1 receptor. Methods: Compounds synthesized by sonication method were characterized then followed by in silico studies, pharmacokinetic and toxicity prediction. Results: The synthesis results obtained %yield of 87%. Characterization of the synthesized compound is shown by the melting distance of 2o C (79-81o C) and a single stain on the TLC plate, the maximum wavelength of 241 nm, has -NH, C=O, and C=S absorption at wave numbers 3292 cm-1, 1729 cm-1, and 1154 cm-1, and with a molecular weight of 597 g/mol. The results of in silico studies showed that the compound 3-(4-Heptylbenzoyl)-1-[3-({[(4-Heptylphenol)Formamido]Methanethioyl} Amino) Propyl] Thiourea has a good interaction with the PDK1 receptor (PDB: 5LVO) with a binding affinity value of -6.96 kcal/mol which is lower than the comparator drug Capecitabine, and has a better pharmacokinetic and toxicity profile. Conclusion: The results of this study indicate that the compound 3-(4-Heptylbenzoyl) -1-[3-({[(4-Heptylphenyl) Formamido] Methanethioyl} Amino) Propyl] Thiourea has potential as an anticancer candidate.
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