STUDY IN SILICO OF THIOUREA-DERIVED COMPOUNDS AS TYROSINE KINASE RECEPTOR INHIBITORS
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Cancer is a disease caused by protein mutations, which cause cells to proliferate uncontrollably. Inhibiting the action of protein kinases is one method of preventing the signal that initiates the process of uncontrolled cell proliferation. This research aimed to determine the affinity of thiourea-derived compound ligands with the protein tyrosine kinase enzyme (PDB ID: 5LMA). The binding energy between each ligand and the tyrosine kinase receptor ranged from -87,62 to -95,26 kcal/mol. The percentage of ligand interactions varies above 80%. On the active site of the amino acid residues Leu 456, Leu 495, Ala 496, Ala 497, Arg 498, and Val 500, the tyrosine kinase enzyme binds to the ligands of thiourea-derived compounds via hydrogen, pi alkyl, and alkyl bonds. Pharmacokinetic, toxicity, and Lipinski regulation of thiourea-derived compounds yielded significant results as anticancer drug candidates.
Fahmi, M. Z., Suwito, H., Nurain, S. Y., & Hidayatullah, Y. P., 2016, Studi Pelepasan Terkontrol Terhadap Nanoenkapsulasi Dimetoksi Amino Calkon Sebagai Desain Kandidat Senyawa Anti Kanker Yang Efektif. Jurnal Kimia Riset, 1(2), 94.
Ganesan, M., Kanmani, & Murugesan., 2020, Synthesis, biological evaluation, molecular docking, molecular dynamics and DFT studies of quinoline-fluoroproline amide hybrids. Journal of Molecule Structure, 1217.
Hamzah, Nursalam, Afrisusnawati Rauf, & Ariwanti Ariwanti., 2015, Studi Hubungan Kuantitatif Struktur-Aktifitas (HKSA) Senyawa Turunan 4-Aminoquinolin Pirimidin, Docking Molekul, Penelusuran Farmakofor, Virtual Screening, Uji Toksisitas, dan Profil Farmakokinetik Sebagai Antimalaria Secara In Silico. Jurnal Farmasi UIN Alauddinnal Farmasi UIN Alauddin, 3(4).
Hanif, A. U., Lukis, P. A., & Fadlan, A., 2020, Pengaruh Minimisasi Energi MMFF94 dengan MarvinSketch dan Open Babel PyRx pada Penambatan Molekular Turunan Oksindola Tersubstitusi. Alchemy, 8(2), 33–40.
Kalita, J., Chetia, D., & Rudrapal, M., 2019, Molecular Docking, Drug-likeness Studies and ADMET Prediction of Quinoline Imines for Antimalarial Activity. Journal of Medicinal Chemistry and Drug Design, 2(1), 1–7.
Korb, O., 2016, PLANTS Protein-Ligand ANT System. Fachbereich Chemie.
Lipinski, C.A., Lombardo F., Dominy B.W., F. J., 2001, Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Pub.Med.Gov.
Mardianingrum, R., & Yanuar, A., 2022, Jurnal Kimia Sains dan Aplikasi Computational Studies of Thiourea Derivatives as Anticancer Candidates through Inhibition of Sirtuin-1 ( SIRT1 ). 25(3), 87–96.
Moroy, G., Martiny, V. Y., Phillipe Vayer, Bruno, V., & Miteva, M. A., 2012, Toward in silico structure-based ADMET prediction in drug discovery. Drug Discovery Today, 17, 44–55.
Muchtaridi, M., Dermawan, D., & Yusuf, M., 2018, Molecular docking, 3D structure-based pharmacophore modeling, and ADME prediction of alpha mangostin and its derivatives against estrogen receptor alpha. Journal of Young Pharmacists, 10(3), 252–259.
Novi, Z., 2021, Peran Asam Ferulat dalam Aktivitas Angiogenesis (Drug Development-RG)No Title. Universitas Airlangga.
Purnomo, H., 2013, Kimia Komputasi Uji in Siliko Senyawa Antikanker. Pustaka Pelajar.
Purnomo, H., 2019, Molecular Docking Parasetamol dan analognya Menggunakan PLANTS (Protein-Ligand ANT System) (D. Prabantini (ed.)).
Rajabto, W., & Angkasa, Y. K., 2021, Mutasi EGFR sebagai Faktor Prediktif Respons Pengobatan terhadap TKI (Tyrosine Kinase Inhibitor) pada Non-Small Cell Lung Cancer Stadium 4: Sebuah Laporan Kasus. Jurnal Penyakit Dalam Indonesia, 8(1), 43.
Sim, H. E., Yang, I. A., Baker, R. A., V, R., & Fong, K. M., 2018, Gefitinib for advanced non"small cell lung cancer. Cochrane Library.
Syukri, Y., 2002, Biofarmasetika. UII Press.
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