SINTESIS, DOCKING DAN MOLEKULAR DINAMIK KOMPLEKS BIS -1- ((4-DECYLBENZOYL)-3-METHYLTHIOUREA) PLATINUM (II) SEBAGAI KANDIDAT ANTIKANKER

Lestari, Dina (2022) SINTESIS, DOCKING DAN MOLEKULAR DINAMIK KOMPLEKS BIS -1- ((4-DECYLBENZOYL)-3-METHYLTHIOUREA) PLATINUM (II) SEBAGAI KANDIDAT ANTIKANKER. Sarjana thesis, Universitas BTH Tasikmalaya.

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Abstract

Abstrak Kanker merupakan suatu keadaan sel yang bersifat abnormal dimana sel-sel pada bagian tubuh tertentu tumbuh diluar kendali dan dapat menyerang jaringan lain untuk membentuk sel-sel kanker lainnya. Tujuan dari penelitian ini adalah mensintesis, karakterisasi, uji sitotoksisitas serta interaksi senyawa hasil sintesis dengan reseptor target melalui metode docking. Bobot senyawa hasil sintesis 885.5 mg, jarak titik lebur 132-133oC, Panjang gelombang maksimum 260.8 nm, memberikan serapan gugus fungsi N-H, C-H, C=C, C=Caromatic, C-N, C-O dan Pt-O serta nilai IC50 pada sel WIDR sebesar 215.4906992µ/mL. Studi interaksi secara in silico telah dilakukan dengan software Autodock Tools 1.5.6. dan divisualisasi dengan Discovery Studio Visualizer 2020 menunjukan senyawa Bis-1-(4-Decylbenzoyl)-3-Methylthiourea) Platinum (II) berinteraksi lebih baik dengan reseptor kanker estrogen α (5W9D) dengan energi bebas Gibbs (ΔG) -6.79 dengan konstanta inhibisi 1.15 mM, reseptor kanker kulit (2VCJ) dengan energi bebas Gibbs (ΔG) -7.98 dengan konstanta inhibisi 1.42 µM, reseptor prostat (1Z95) dengan energi bebas Gibbs (ΔG) -4.01 dengan konstanta inhibisi 1.16 mM. Hasil penelitian menunjukkan bahwa senyawa Bis-1-(4-Decylbenzoyl)-3-Methylthiourea) Platinum (II) memiliki potensi sebagai kandidat antikanker. Kata kunci : Kanker, Bis-1-(4-Decylbenzoyl)-3-Methylthiourea) Platinum (II), sintesis, docking. Abstract Cancer is a condition of abnormal cells in which cells in certain parts of the body grow out of control and can invade other tissues to form other cancer cells. The purpose of this study was to synthesize, characterize, test cytotoxicity, and the interaction of the synthesized compound with the target receptor through the docking method. The complex compound Bis-1-((4-decylbenzoyl)-3-methylthiourea) Platinum (II) was synthesized from the reaction between the compound 1-(4-decylbenzoyl)-3-methylthiourea and metal K2PtCl4 using the reflux method, the weight was 0.513 g and % yield 39.7%. Then it was characterized using UV-Vis spectrophotometry with a wavelength of 260.8 nm, FTIR spectrophotometry and gave Pt-O absorption at 476.30 cm-1 and mass spectrophotometry obtained a molecular weight of 976.20 and carried out an in vitro test with an IC50 value of WIDR cells of 215.49 μ/mL. Bis 1-(4-decylbenzoyl)-3-Methylthiourea Platinum (II) compound has better pharmacokinetic properties than cisplatin compound. Interaction and affinity of Bis- ((1-4-decylbenzoyl)-3-Methylthiourea) Platinum (II) to 2VCJ receptors through docking simulation by showing Gibbs free energy (ΔG) -7.98 and inhibition constant 1.42 M, Result of dynamic simulation 10 ns molecular weight with an average RMSD value of 1,836, indicating that Bis- ((1-4-decylbenzoyl)-3-Methylthiourea) Platinum (II) compound has no better interaction stability against the 2VCJ receptor than cisplatin. Keywords: cancer; Bis-1-(4-Decylbenzoyl)-3-Methylthiourea) Platinum (II); complex shynthesis; docking.

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