DOI: https://doi.org/10.14710/jksa.27.9.426-435

Design and In-silico Study of ¹³¹Iodium Radiolabeled of Thiourea derivatives for Breast Cancer Treatment

Department of Pharmacy, Faculty of Pharmacy, Bakti Tunas Husada University, Tasikmalaya, Indonesia

Received: 2 Mar 2024; Revised: 17 Aug 2024; Accepted: 4 Sep 2024; Published: 30 Sep 2024.
Open Access Copyright 2024 Jurnal Kimia Sains dan Aplikasi under http://creativecommons.org/licenses/by-sa/4.0.

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Abstract
Breast cancer is a serious challenge in both developed and developing countries, with current therapies still limited and potentially producing adverse side effects. To optimize breast cancer drug development, this study adopted an in-silico design approach. The aim is to develop radiopharmaceutical drugs with minimal side effects. Methods involved molecular docking analysis, molecular dynamics, drug scan, and pharmacokinetic profile prediction of the original ligan as well as the radioligand. Results showed that the radioligand had better binding energy and inhibition constant than tamoxifen as a comparator drug which is -11.31 kcal/mol and 0.00511 µM. Molecular dynamics analysis revealed that the radioligand compound exhibits comparable RMSD, RMSF, and stability metrics to the native ligand at the GRPR receptor with average RMSD and RMSF of 5.263 Å and 2.285 Å, respectively. By considering the results of these various methods, the radioligand compound shows potential as an effective radiopharmaceutical drug in breast cancer therapy.
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Keywords: Breast cancer; in silico; radiopharmaceutical

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Section: Research Articles
Language : EN
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  1. Mohammad Kaisarul Islam, Animesh Chandra Barman, Nazmul Qais, Anti-Cancer Constituents from Plants: Mini Review: Anti-Cancer Constituents from Plants: Mini Review, Dhaka University Journal of Pharmaceutical Sciences, 19, 1, (2020), 83-96 https://doi.org/10.3329/dujps.v19i1.47823
  2. Hyuna Sung, Jacques Ferlay, Rebecca L. Siegel, Mathieu Laversanne, Isabelle Soerjomataram, Ahmedin Jemal, Freddie Bray, Global Cancer Statistics 2020: GLOBOCAN Estimates of Incidence and Mortality Worldwide for 36 Cancers in 185 Countries, CA: A Cancer Journal for Clinicians, 71, 3, (2021), 209-249 https://doi.org/10.3322/caac.21660
  3. Martin R. Gill, Nadia Falzone, Yong Du, Katherine A. Vallis, Targeted radionuclide therapy in combined-modality regimens, The Lancet Oncology, 18, 7, (2017), e414-e423 https://doi.org/10.1016/S1470-2045(17)30379-0
  4. Sondang Khairani, Sesilia Andriani Keban, Meyke Afrianty, Evaluation of Drug Side Effects Chemotherapy on Quality of Life (QOL) Breast Cancer Patients at Hospital X in Jakarta, Jurnal Ilmu Kefarmasian Indonesia, 17, 1, (2019), 9-13 https://doi.org/10.35814/jifi.v17i1.705
  5. Ann Lin, Christopher J. Giuliano, Ann Palladino, Kristen M. John, Connor Abramowicz, Monet Lou Yuan, Erin L. Sausville, Devon A. Lukow, Luwei Liu, Alexander R. Chait, Zachary C. Galluzzo, Clara Tucker, Jason M. Sheltzer, Off-target toxicity is a common mechanism of action of cancer drugs undergoing clinical trials, Science Translational Medicine, 11, 509, (2019), eaaw8412 https://doi.org/10.1126/scitranslmed.aaw8412
  6. Chi Heem Wong, Kien Wei Siah, Andrew W Lo, Estimation of clinical trial success rates and related parameters, Biostatistics, 20, 2, (2018), 273-286 https://doi.org/10.1093/biostatistics/kxx069
  7. Demir Emine Selin, Ozgenc Emre, Ekinci Meliha, Gundogdu Evren Atlihan, Özdemir Derya İlem, Asikoglu Makbule, Computational Study of Radiopharmaceuticals, in: S. Amalia (Ed.) Molecular Docking and Molecular Dynamics, IntechOpen, Rijeka, 2019, https://doi.org/10.5772/intechopen.85140
  8. Koen Vermeulen, Mathilde Vandamme, Guy Bormans, Frederik Cleeren, Design and Challenges of Radiopharmaceuticals, Seminars in Nuclear Medicine, 49, 5, (2019), 339-356 https://doi.org/10.1053/j.semnuclmed.2019.07.001
  9. Robert A. Casero, Tracy Murray Stewart, Anthony E. Pegg, Polyamine metabolism and cancer: treatments, challenges and opportunities, Nature Reviews Cancer, 18, 11, (2018), 681-695 https://doi.org/10.1038/s41568-018-0050-3
  10. Elisabetta Damiani, Heather M. Wallace, Polyamines and Cancer, in: Polyamines: Methods Protocols, Humana Press, New York, 2018, https://doi.org/10.1007/978-1-4939-7398-9_39
  11. Wimzy Rizqy Prabhata, Fidya Aulannisa, Muhammad Arif Rizky Nur Rahman, Shyelivia Thesalonica, Review Artikel: Strategi Pengembangan Senyawa Thiourea Sebagai Agen Antikanker, Generics: Journal of Research in Pharmacy, 2, 2, (2022), 127 - 138 https://doi.org/10.14710/genres.v2i2.15916
  12. Wael Abdelgayed Ahmed Arafa, Amira Atef Ghoneim, Asmaa K. Mourad, N-Naphthoyl Thiourea Derivatives: An Efficient Ultrasonic-Assisted Synthesis, Reaction, and In Vitro Anticancer Evaluations, ACS Omega, 7, 7, (2022), 6210-6222 https://doi.org/10.1021/acsomega.1c06718
  13. Ruswanto Ruswanto, Amir M. Miftah, Daryono H. Tjahjono, Siswandono, In silico study of 1-benzoyl-3-methylthiourea derivatives activity as epidermal growth factor receptor (EGFR) tyrosine kinase inhibitor candidates, Chemical Data Collections, 34, (2021), 100741 https://doi.org/10.1016/j.cdc.2021.100741
  14. Richa Mardianingrum, Sri Rezeki Nur Endah, Eddy Suhardiana, Ruswanto Ruswanto, Siswandono Siswandono, Docking and molecular dynamic study of isoniazid derivatives as anti-tuberculosis drug candidate, Chemical Data Collections, 32, (2021), 100647 https://doi.org/10.1016/j.cdc.2021.100647
  15. Neha Srivastava, Prekshi Garg, Prachi Srivastava, Prahlad Kishore Seth, A molecular dynamics simulation study of the ACE2 receptor with screened natural inhibitors to identify novel drug candidate against COVID-19, PeerJ, 9, (2021), e11171 https://doi.org/10.7717/peerj.11171
  16. Rajnee Hasan, Md. Nazmul Haq Rony, Rasel Ahmed, In silico characterization and structural modeling of bacterial metalloprotease of family M4, Journal of Genetic Engineering and Biotechnology, 19, 1, (2021), 25 https://doi.org/10.1186/s43141-020-00105-y
  17. Ruswanto Ruswanto, Richa Mardianingrum, Arry Yanuar, Computational Studies of Thiourea Derivatives as Anticancer Candidates through Inhibition of Sirtuin-1 (SIRT1), Jurnal Kimia Sains dan Aplikasi, 25, 3, (2022), 87-96 https://doi.org/10.14710/jksa.25.3.87-96
  18. Muhammad Ashraf, Rafaqat Hussain, Shoaib Khan, Wajid Rehman, Yousaf Khan, Asma Sardar, Tariq Aziz, Manal M. Khowdiary, In vitro and in silico correlation of benzoxazole-based thiazolidinone hybrids derivatives: A promising acetylcholinesterase and butyrylcholinesterase inhibitors, Journal of Molecular Structure, 1301, (2024), 137317 https://doi.org/10.1016/j.molstruc.2023.137317
  19. Rafaqat Hussain, Wajid Rehman, Shoaib Khan, Fadi Jaber, Fazal Rahim, Mazloom Shah, Yousaf Khan, Shahid Iqbal, Haseena Naz, Imran Khan, Mohammed Issa Alahmdi, Nasser S. Awwad, Hala A. Ibrahium, Investigation of novel bis-thiadiazole bearing schiff base derivatives as effective inhibitors of thymidine phosphorylase: Synthesis, in vitro bioactivity and molecular docking study, Saudi Pharmaceutical Journal, 31, 11, (2023), 101823 https://doi.org/10.1016/j.jsps.2023.101823
  20. Yousaf Khan, Shoaib Khan, Rafaqat Hussain, Aneela Maalik, Wajid Rehman, Mohamed W. Attwa, Rafia Masood, Hany W. Darwish, Hazem A. Ghabbour, The Synthesis, In Vitro Bio-Evaluation, and In Silico Molecular Docking Studies of Pyrazoline–Thiazole Hybrid Analogues as Promising Anti-α-Glucosidase and Anti-Urease Agents, Pharmaceuticals, 16, 12, (2023), 1650 https://doi.org/10.3390/ph16121650
  21. Sumit Kumar, Prem Prakash Sharma, Uma Shankar, Dhruv Kumar, Sanjeev K. Joshi, Lindomar Pena, Ravi Durvasula, Amit Kumar, Prakasha Kempaiah, Poonam, Brijesh Rathi, Discovery of New Hydroxyethylamine Analogs against 3CLpro Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure–Activity Relationship Studies, Journal of Chemical Information and Modeling, 60, 12, (2020), 5754-5770 https://doi.org/10.1021/acs.jcim.0c00326
  22. Ruswanto Ruswanto, Richa Mardianingrum, Siswandono Siswandono, Dini Kesuma, Reverse Docking, Molecular Docking, Absorption, Distribution, and Toxicity Prediction of Artemisinin as an Anti-Diabetic Candidate, Molekul, 15, 2, (2020), 88-96 http://dx.doi.org/10.20884/1.jm.2020.15.2.579
  23. Christopher A. Lipinski, Lead- and drug-like compounds: the rule-of-five revolution, Drug Discovery Today: Technologies, 1, 4, (2004), 337-341 https://doi.org/10.1016/j.ddtec.2004.11.007
  24. Douglas E. V. Pires, Tom L. Blundell, David B. Ascher, pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures, Journal of Medicinal Chemistry, 58, 9, (2015), 4066-4072 https://doi.org/10.1021/acs.jmedchem.5b00104
  25. Scott A. Hollingsworth, P. Andrew Karplus, A fresh look at the Ramachandran plot and the occurrence of standard structures in proteins, Biomolecular Concepts, 1, 3-4, (2010), 271-283 https://doi.org/10.1515/bmc.2010.022
  26. Mohammed Zaghlool Saeed Al-Khayyat, Ammar Ghanem Ameen Al-Dabbagh, In silico prediction and docking of tertiary structure of LuxI, an inducer synthase of Vibrio fischeri, Reports of Biochemistry Molecular Biology, 4, 2, (2016), 66-75
  27. Atika Umi Hanif, Prima Agusti Lukis, Arif Fadlan, Pengaruh Minimisasi Energi MMFF94 dengan MarvinSketch dan Open Babel PyRx pada Penambatan Molekular Turunan Oksindola Tersubstitusi, ALCHEMY: Journal of Chemistry, 8, 2, (2020), 33-40 https://doi.org/10.18860/al.v8i2.10481
  28. Sedin Renadi, Anindita Tri Kusuma Pratita, Richa Mardianingrum, Ruswanto Ruswanto, The Potency of Alkaloid Derivates as Anti-Breast Cancer Candidates: In Silico Study, Jurnal Kimia Valensi, 9, 1, (2023), 89-108 https://doi.org/10.15408/jkv.v9i1.31481
  29. Peter W. Kenny, Hydrogen-Bond Donors in Drug Design, Journal of Medicinal Chemistry, 65, 21, (2022), 14261-14275 https://doi.org/10.1021/acs.jmedchem.2c01147
  30. Mohammad Sufian Badar, Shazmeen Shamsi, Jawed Ahmed, Md. Afshar Alam, Molecular Dynamics Simulations: Concept, Methods, and Applications, in: N. Rezaei (Ed.) Transdisciplinarity, Springer International Publishing, Cham, 2022, https://doi.org/10.1007/978-3-030-94651-7_7
  31. Xiaoxia Chen, Hao Li, Lichao Tian, Qinwei Li, Jinxiang Luo, Yongqiang Zhang, Analysis of the Physicochemical Properties of Acaricides Based on Lipinski's Rule of Five, Journal of Computational Biology, 27, 9, (2020), 1397-1406 https://doi.org/10.1089/cmb.2019.0323
  32. Beata Morak-Młodawska, Małgorzata Jeleń, Lipophilicity and Pharmacokinetic Properties of New Anticancer Dipyridothiazine with 1,2,3-Triazole Substituents, Molecules, 27, 4, (2022), 1253 https://doi.org/10.3390/molecules27041253
  33. Zakari Ya’u Ibrahim, Adamu Uzairu, Gideon Adamu Shallangwa, Stephen Eyije Abechi, Pharmacokinetic predictions and docking studies of substituted aryl amine-based triazolopyrimidine designed inhibitors of Plasmodium falciparum dihydroorotate dehydrogenase (PfDHODH), Future Journal of Pharmaceutical Sciences, 7, (2021), 133 https://doi.org/10.1186/s43094-021-00288-2

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