Thiourea Derivatives as Estrogen Receptor Alpha Inhibitors for Breast Cancer Therapy: An In Silico Evaluation with ADMET Prediction and Molecular Docking
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Submitted
20 June 2024
20 June 2024
Published
30 August 2024
30 August 2024
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Abstract
Breast cancer remains a significant public health concern, necessitating the discovery of novel therapeutic agents. This study investigates the potential of thiourea derivatives, specifically HU, HTMX, and BMPTU compounds, as estrogen receptor alpha (ERα) inhibitors using computational approaches. Drug-likeness assessments using Lipinski's Ro5 confirmed the oral bioavailability of all compounds. Additionally, ADMET analysis indicated favorable pharmacokinetic properties, with minimal metabolic interactions and acceptable safety profiles, except for BMPTU2, which showed potential hepatotoxicity. Molecular docking simulations revealed strong binding affinities between BMPTU derivatives, particularly BMPTU2, BMPTU3, and BMPTU4, and key ERα residues. These interactions suggest their potential as ERα modulators, warranting further in silico and experimental validation. In conclusion, the findings highlight the potential of BMPTU derivatives, especially BMPTU2, BMPTU3, and BMPTU4, as promising lead compounds for developing novel ERα-targeted breast cancer therapies. Further optimization and validation are crucial to fully elucidate their therapeutic potential.
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18. de Souza Neto LR, Moreira-Filho JT, Neves BJ, Maidana RLBR, Guimarães ACR, Furnham N, et al. In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery. Front Chem. 2020;8:93. DOI: 10.3389/fchem.2020.00093; PMCID: PMC7040036; PMID: 32133344
19. Du J, Guo J, Kang D, Li Z, Wang G, Wu J, et al. New techniques and strategies in drug discovery. Chinese Chem Lett. 2020;31(7):1695–708. DOI: 10.1016/j.cclet.2020.03.028
20. Chang Y, Hawkins BA, Du JJ, Groundwater PW, Hibbs DE, Lai F. A Guide to In Silico Drug Design. Pharmaceutics. 2023;15(1):49. DOI: 10.3390/pharmaceutics15010049; PMCID: PMC9867171; PMID: 36678678
21. Shiau AK, Barstad D, Loria PM, Cheng L, Kushner PJ, Agard DA, et al. The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen. Cell. 1998;95(7):927–37. DOI: 10.1016/s0092-8674(00)81717-1; PMID: 9875847
22. Muchtaridi M, Dermawan D, Yusuf M. Molecular docking, 3D structure-based pharmacophore modeling, and ADME prediction of alpha mangostin and its derivatives against estrogen receptor alpha. J Young Pharm. 2018;10(3):252–9. DOI: 10.5530/jyp.2018.10.58
23. Purwanto BT, Hardjono S, Widiandani T, Nasyanka AL, Siswanto I. In Silico Study and ADMET prediction of N-(4-fluorophenylcarbamothioyl) Benzamide Derivatives as Cytotoxic Agents. J Hunan Univ Nat Sci. 2021;48(2):78–85.
24. Khoirunnisa A, Jamil AS, Muchlisin MA. Analisis Keterkaitan Network Phamacology Senyawa Metabolit Sekunder Abrus precatorius L. secara In Silico. J Penelitian Farm Herb. 2024;6(2):15–22. DOI: 10.36656/jpfh.v6i2.1686
25. Datta J, Willingham N, Manouchehri JM, Schnell P, Sheth M, David JJ, et al. Activity of Estrogen Receptor β Agonists in Therapy-Resistant Estrogen Receptor-Positive Breast Cancer. Front Oncol. 2022;12:857590. DOI: 10.3389/fonc.2022.857590; PMCID: PMC9097292; PMID: 35574319
26. Agoni C, Olotu FA, Ramharack P, Soliman ME. Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say? J Mol Model. 2020;26(6):120. DOI: 10.1007/s00894-020-04385-6
27. Lipinski CA. Rule of five in 2015 and beyond: Target and ligand structural limitations, ligand chemistry structure and drug discovery project decisions. Adv Drug Deliv Rev. 2016;101:34–41. DOI: 10.1016/j.addr.2016.04.029; PMID: 27154268
28. Ruswanto R, Mardianingrum R, Siswandono S, Kesuma D. Reverse Docking, Molecular Docking, Absorption, Distribution, and Toxicity Prediction of Artemisinin as an Anti-diabetic Candidate. Molekul. 2020;15(2):88–96. DOI: 10.20884/1.jm.2020.15.2.579
29. Lee K, Jang J, Seo S, Lim J, Kim WY. Drug-likeness scoring based on unsupervised learning. Chem Sci. 2022;13(2):554–65. DOI: 10.1039/d1sc05248a; PMCID: PMC8729801; PMID: 35126987
30. Kesuma D, Siswandono S, Purwanto BT, Hardjono S. Uji in silico Aktivitas Sitotoksik dan Toksisitas Senyawa Turunan N-(Benzoil)-N’- feniltiourea Sebagai Calon Obat Antikanker. J Pharm Sci Clin Res. 2018;3(1):1-11. DOI: 10.20961/jpscr.v3i1.16266
31. Durán-Iturbide NA, Díaz-Eufracio BI, Medina-Franco JL. In Silico ADME/Tox Profiling of Natural Products: A Focus on BIOFACQUIM. ACS Omega. 2020;5(26):16076–84. DOI: 10.1021/acsomega.0c01581; PMCID: PMC7346235; PMID: 32656429
32. Ahmad I, Kuznetsov AE, Pirzada AS, Alsharif KF, Daglia M, Khan H. Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches. Front Chem. 2023;11:1145974. DOI: 10.3389/fchem.2023.1145974; PMCID: PMC10133580; PMID: 37123881
33. Liu H, Dong K, Zhang W, Summerfield SG, Terstappen GC. Prediction of brain:blood unbound concentration ratios in CNS drug discovery employing in silico and in vitro model systems. Drug Discov Today. 2018;23(7):1357–72. DOI: 10.1016/j.drudis.2018.03.002; PMID: 29548981
34. Bahar MA, Setiawan D, Hak E, Wilffert B. Pharmacogenetics of drug-drug interaction and drug-drug-gene interaction: A systematic review on CYP2C9, CYP2C19 and CYP2D6. Pharmacogenomics. 2017;18(7):701–39. DOI: 10.2217/pgs-2017-0194; PMID: 28480783
35. Cheung KWK, Hsueh CH, Zhao P, Meyer TW, Zhang L, Huang SM, et al. The Effect of Uremic Solutes on the Organic Cation Transporter 2. J Pharm Sci. 2017;106(9):2551–7. DOI: 10.1016/j.xphs.2017.04.076; PMID: 28483424
36. Pires DEV, Blundell TL, Ascher DB. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem. 2015;58(9):4066–72. DOI: 10.1021/acs.jmedchem.5b00104; PMCID: PMC4434528; PMID: 25860834
37. Muchlisin MA, Firdausiyah W, Astuti EJ, Rafikayanti A. Prediksi Bioavailabilitas dan Interaksi Senyawa Metabolit Sekunder Buah Plum (Prunus domestica) terhadap HMG-CoA Reduktase secara In Silico. J Pharmacopolium. 2022;5(1):1–8. DOI: 10.36465/jop.v5i1.875
38. Purwanto BT, Siswandono, Hardjono S, Widiandani T. Rational Design, Synthesis and Cytotoxic Activity of N-(Phenylcarbamoyl)Benzamide on HeLa Cell Lines. J Math Fundam Sci. 2020;52(2):174–88. DOI: 10.5614/j.math.fund.sci.2020.52.2.3
39. Chen D, Oezguen N, Urvil P, Ferguson C, Dann SM, Savidge TC. Regulation of protein-ligand binding affinity by hydrogen bond pairing. Sci Adv. 2016;2(3):e1501240. DOI: 10.1126/sciadv.1501240; PMCID: PMC4820369; PMID: 27051863
40. Biason-Lauber A, Lang-Muritano M. Estrogens: Two nuclear receptors, multiple possibilities. Mol Cell Endocrinol. 2022;554:111710. DOI: 10.1016/j.mce.2022.111710; PMID: 35787463
41. Ma’arif B, Mirza DM, Suryadinata A, Muchlisin MA, Agil M. Metabolite Profiling of 96% Ethanol Extract from Marsilea crenata Presl. Leaves Using UPLC-QToF-MS/MS and Anti-Neuroinflammatory Predicition Activity with Molecular Docking Burhan. J Trop Pharm Chem. 2019;4(6):261–70. DOI: 10.25026/jtpc.v4i6.213
42. Sinyani A, Idowu K, Shunmugam L, Kumalo HM, Khan R. A molecular dynamics perspective into estrogen receptor inhibition by selective flavonoids as alternative therapeutic options. J Biomol Struct Dyn. 2023;41(9):4093-105. DOI: 10.1080/07391102.2022.2062786; PMID: 35477414
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2. Liu YP, Zheng CC, Huang YN, He ML, Xu WW, Li B. Molecular mechanisms of chemo- and radiotherapy resistance and the potential implications for cancer treatment. MedComm. 2021;2(3):315–40. DOI: 10.1002/mco2.55; PMCID: PMC8554658; PMID: 34766149
3. Kemp JA, Shim MS, Heo CY, Kwon YJ. "Combo" nanomedicine: Co-delivery of multi-modal therapeutics for efficient, targeted, and safe cancer therapy. Adv Drug Deliv Rev. 2016;98:3–18. DOI: 10.1016/j.addr.2015.10.019; PMID: 26546465
4. Naeem M, Iqbal MO, Khan H, Ahmed MM, Farooq M, Aadil MM, et al. A Review of Twenty Years of Research on the Regulation of Signaling Pathways by Natural Products in Breast Cancer. Molecules. 2022;27(11):3412. DOI: 10.3390/molecules27113412; PMCID: PMC9182524; PMID: 35684353
5. Budiati T, Hardjono S, Sulistyowaty MI. Synthesis and molecular docking study of 4-chlorophenylquinazoline-4-[3h]-one derivatives as COX-2 inhibitor. Int J Pharm Clin Res. 2016;8(12):1605–9.
6. Widiandani T, Meiyanto E, Sulistyowaty MI, Purwanto BT, Hardjono S. New N-allylthiourea derivatives: Synthesis, molecular docking and in vitro cytotoxicity studies. Trop J Pharm Res. 2018;17(8):1607–13. DOI: 10.4314/tjpr.v17i8.20
7. Purwanto BT, Kesuma D, Widiandani T, Siswanto I. Molecular modeling, admet prediction, synthesis and the cytotoxic activity from the novel n-(4-tert-butylphenylcarbamoyl) benzamide against hela. Rasayan J Chem. 2021;14(2):1341–50. DOI: 10.31788/RJC.2021.1426196
8. Kesuma D, Siswandono, Kirtishanti A. Molecular Docking and Biological Activity of N-(4-Methoxy)-Benzoyl-N’-Phenylthiourea and N-(4-Trifluoro)-Benzoyl-N’-Phenylthiourea as Anti-Breast Cancer Candidates. Rasayan J Chem. 2022;15(2):1503–8. DOI: 10.31788/RJC.2022.1526836
9. Strzyga-Lach P, Chrzanowska A, Podsadni K, Bielenica A. Investigation of the mechanisms of cytotoxic activity of 1,3-disubstituted thiourea derivatives. Pharmaceuticals. 2021;14(11):1097. DOI: 10.3390/ph14111097; PMCID: PMC8623398; PMID: 34832881
10. Abbas SY, Al-Harbi RAK, El-Sharief MAMS. Synthesis and anticancer activity of thiourea derivatives bearing a benzodioxole moiety with EGFR inhibitory activity, apoptosis assay and molecular docking study. Eur J Med Chem. 2020;198:112363. DOI: 10.1016/j.ejmech.2020.112363; PMID: 32361329
11. Almeida CF, Oliveira A, Ramos MJ, Fernandes PA, Teixeira N, Amaral C. Estrogen receptor-positive (ER+) breast cancer treatment: Are multi-target compounds the next promising approach? Biochem Pharmacol. 2020;177:113989. DOI: 10.1016/j.bcp.2020.113989; PMID: 32330493
12. Liu Y, Ma H, Yao J. ERα, a key target for cancer therapy: A review. Onco Targets Ther. 2020;13:2183–91. DOI: 10.2147/ott.s236532; PMCID: PMC7073439; PMID: 32210584
13. Saha T, Makar S, Swetha R, Gutti G, Singh SK. Estrogen signaling: An emanating therapeutic target for breast cancer treatment. Eur J Med Chem. 2019;177:116–43. DOI: 10.1016/j.ejmech.2019.05.023; PMID: 31129450
14. Zou H. Abstract 2090: Targeting estrogen receptor negative breast cancer cells using diarylthiourea analogs of SHetA2. Cancer Res. 2017;77(Suppl 13):2090. DOI: 10.1158/1538-7445.AM2017-2090
15. Kesuma D, Makayasa CHA, Suhud F, Yuniarta TA, Sumartha IGA, Risthanti RR, et al. Structure Modification: Effect of Lipophilic, Electronic, and Steric Parameters of N-Benzoyl-N’-Phenylthiourea Compounds on Antiviral Activity of Covid-19 by In Silico. Rasayan J Chem. 2022;15(2):1445–9. DOI: 10.31788/RJC.2022.1526809
16. Lin X, Li X, Lin X. A review on applications of computational methods in drug screening and design. Molecules. 2020;25(6):1375. DOI: 10.3390/molecules25061375; PMCID: PMC7144386; PMID: 32197324
17. Shaker B, Ahmad S, Lee J, Jung C, Na D. In silico methods and tools for drug discovery. Comput Biol Med. 2021;137:104851. DOI: 10.1016/j.compbiomed.2021.104851; PMID: 34520990
18. de Souza Neto LR, Moreira-Filho JT, Neves BJ, Maidana RLBR, Guimarães ACR, Furnham N, et al. In silico Strategies to Support Fragment-to-Lead Optimization in Drug Discovery. Front Chem. 2020;8:93. DOI: 10.3389/fchem.2020.00093; PMCID: PMC7040036; PMID: 32133344
19. Du J, Guo J, Kang D, Li Z, Wang G, Wu J, et al. New techniques and strategies in drug discovery. Chinese Chem Lett. 2020;31(7):1695–708. DOI: 10.1016/j.cclet.2020.03.028
20. Chang Y, Hawkins BA, Du JJ, Groundwater PW, Hibbs DE, Lai F. A Guide to In Silico Drug Design. Pharmaceutics. 2023;15(1):49. DOI: 10.3390/pharmaceutics15010049; PMCID: PMC9867171; PMID: 36678678
21. Shiau AK, Barstad D, Loria PM, Cheng L, Kushner PJ, Agard DA, et al. The structural basis of estrogen receptor/coactivator recognition and the antagonism of this interaction by tamoxifen. Cell. 1998;95(7):927–37. DOI: 10.1016/s0092-8674(00)81717-1; PMID: 9875847
22. Muchtaridi M, Dermawan D, Yusuf M. Molecular docking, 3D structure-based pharmacophore modeling, and ADME prediction of alpha mangostin and its derivatives against estrogen receptor alpha. J Young Pharm. 2018;10(3):252–9. DOI: 10.5530/jyp.2018.10.58
23. Purwanto BT, Hardjono S, Widiandani T, Nasyanka AL, Siswanto I. In Silico Study and ADMET prediction of N-(4-fluorophenylcarbamothioyl) Benzamide Derivatives as Cytotoxic Agents. J Hunan Univ Nat Sci. 2021;48(2):78–85.
24. Khoirunnisa A, Jamil AS, Muchlisin MA. Analisis Keterkaitan Network Phamacology Senyawa Metabolit Sekunder Abrus precatorius L. secara In Silico. J Penelitian Farm Herb. 2024;6(2):15–22. DOI: 10.36656/jpfh.v6i2.1686
25. Datta J, Willingham N, Manouchehri JM, Schnell P, Sheth M, David JJ, et al. Activity of Estrogen Receptor β Agonists in Therapy-Resistant Estrogen Receptor-Positive Breast Cancer. Front Oncol. 2022;12:857590. DOI: 10.3389/fonc.2022.857590; PMCID: PMC9097292; PMID: 35574319
26. Agoni C, Olotu FA, Ramharack P, Soliman ME. Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say? J Mol Model. 2020;26(6):120. DOI: 10.1007/s00894-020-04385-6
27. Lipinski CA. Rule of five in 2015 and beyond: Target and ligand structural limitations, ligand chemistry structure and drug discovery project decisions. Adv Drug Deliv Rev. 2016;101:34–41. DOI: 10.1016/j.addr.2016.04.029; PMID: 27154268
28. Ruswanto R, Mardianingrum R, Siswandono S, Kesuma D. Reverse Docking, Molecular Docking, Absorption, Distribution, and Toxicity Prediction of Artemisinin as an Anti-diabetic Candidate. Molekul. 2020;15(2):88–96. DOI: 10.20884/1.jm.2020.15.2.579
29. Lee K, Jang J, Seo S, Lim J, Kim WY. Drug-likeness scoring based on unsupervised learning. Chem Sci. 2022;13(2):554–65. DOI: 10.1039/d1sc05248a; PMCID: PMC8729801; PMID: 35126987
30. Kesuma D, Siswandono S, Purwanto BT, Hardjono S. Uji in silico Aktivitas Sitotoksik dan Toksisitas Senyawa Turunan N-(Benzoil)-N’- feniltiourea Sebagai Calon Obat Antikanker. J Pharm Sci Clin Res. 2018;3(1):1-11. DOI: 10.20961/jpscr.v3i1.16266
31. Durán-Iturbide NA, Díaz-Eufracio BI, Medina-Franco JL. In Silico ADME/Tox Profiling of Natural Products: A Focus on BIOFACQUIM. ACS Omega. 2020;5(26):16076–84. DOI: 10.1021/acsomega.0c01581; PMCID: PMC7346235; PMID: 32656429
32. Ahmad I, Kuznetsov AE, Pirzada AS, Alsharif KF, Daglia M, Khan H. Computational pharmacology and computational chemistry of 4-hydroxyisoleucine: Physicochemical, pharmacokinetic, and DFT-based approaches. Front Chem. 2023;11:1145974. DOI: 10.3389/fchem.2023.1145974; PMCID: PMC10133580; PMID: 37123881
33. Liu H, Dong K, Zhang W, Summerfield SG, Terstappen GC. Prediction of brain:blood unbound concentration ratios in CNS drug discovery employing in silico and in vitro model systems. Drug Discov Today. 2018;23(7):1357–72. DOI: 10.1016/j.drudis.2018.03.002; PMID: 29548981
34. Bahar MA, Setiawan D, Hak E, Wilffert B. Pharmacogenetics of drug-drug interaction and drug-drug-gene interaction: A systematic review on CYP2C9, CYP2C19 and CYP2D6. Pharmacogenomics. 2017;18(7):701–39. DOI: 10.2217/pgs-2017-0194; PMID: 28480783
35. Cheung KWK, Hsueh CH, Zhao P, Meyer TW, Zhang L, Huang SM, et al. The Effect of Uremic Solutes on the Organic Cation Transporter 2. J Pharm Sci. 2017;106(9):2551–7. DOI: 10.1016/j.xphs.2017.04.076; PMID: 28483424
36. Pires DEV, Blundell TL, Ascher DB. pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. J Med Chem. 2015;58(9):4066–72. DOI: 10.1021/acs.jmedchem.5b00104; PMCID: PMC4434528; PMID: 25860834
37. Muchlisin MA, Firdausiyah W, Astuti EJ, Rafikayanti A. Prediksi Bioavailabilitas dan Interaksi Senyawa Metabolit Sekunder Buah Plum (Prunus domestica) terhadap HMG-CoA Reduktase secara In Silico. J Pharmacopolium. 2022;5(1):1–8. DOI: 10.36465/jop.v5i1.875
38. Purwanto BT, Siswandono, Hardjono S, Widiandani T. Rational Design, Synthesis and Cytotoxic Activity of N-(Phenylcarbamoyl)Benzamide on HeLa Cell Lines. J Math Fundam Sci. 2020;52(2):174–88. DOI: 10.5614/j.math.fund.sci.2020.52.2.3
39. Chen D, Oezguen N, Urvil P, Ferguson C, Dann SM, Savidge TC. Regulation of protein-ligand binding affinity by hydrogen bond pairing. Sci Adv. 2016;2(3):e1501240. DOI: 10.1126/sciadv.1501240; PMCID: PMC4820369; PMID: 27051863
40. Biason-Lauber A, Lang-Muritano M. Estrogens: Two nuclear receptors, multiple possibilities. Mol Cell Endocrinol. 2022;554:111710. DOI: 10.1016/j.mce.2022.111710; PMID: 35787463
41. Ma’arif B, Mirza DM, Suryadinata A, Muchlisin MA, Agil M. Metabolite Profiling of 96% Ethanol Extract from Marsilea crenata Presl. Leaves Using UPLC-QToF-MS/MS and Anti-Neuroinflammatory Predicition Activity with Molecular Docking Burhan. J Trop Pharm Chem. 2019;4(6):261–70. DOI: 10.25026/jtpc.v4i6.213
42. Sinyani A, Idowu K, Shunmugam L, Kumalo HM, Khan R. A molecular dynamics perspective into estrogen receptor inhibition by selective flavonoids as alternative therapeutic options. J Biomol Struct Dyn. 2023;41(9):4093-105. DOI: 10.1080/07391102.2022.2062786; PMID: 35477414
Authors
1.
Puspaweni H, Purwanto BT, Widiandani T, Siswodihardjo S, Muchlisin MA. Thiourea Derivatives as Estrogen Receptor Alpha Inhibitors for Breast Cancer Therapy: An In Silico Evaluation with ADMET Prediction and Molecular Docking. Borneo J Pharm [Internet]. 2024Aug.30 [cited 2025Mar.16];7(3):278-89. Available from: https://journal.umpr.ac.id/index.php/bjop/article/view/7396
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