Araştırma Makalesi
BibTex RIS Kaynak Göster

RU-486 ve Türevlerinin (Ph, KOH, NO₂, OH) Yoğunluk Durumu (DOS), UV-Görünür, NMR Spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) Üzerine Kapsamlı Analizi ve Meme Kanseri Üzerindeki Etkileri ile İlişkisi

Yıl 2025, Cilt: 30 Sayı: 1, 46 - 60, 29.04.2025

Mehmet Hanifi Kebiroglu , Fermin Ak

https://doi.org/10.53433/yyufbed.1578071

Öz

Bu çalışmada, RU-486 (Mifepriston) ve türevleri (Ph, KOH, NO₂, OH) üzerine meme kanserine karşı potansiyel etkinliklerine odaklanılarak kapsamlı bir analiz gerçekleştirilmiştir. Analiz, Yoğunluk Durumu (DOS) optimizasyonu, UV-Görünür spektroskopisi, Nükleer Manyetik Rezonans (NMR) spektroskopisi ve Moleküler Elektrostatik Potansiyel (MEP) haritalandırmasını içermektedir. DOS aracılığıyla bu moleküllerin elektronik yapıları ve kararlılıkları incelenmiş ve farklı fonksiyonel grupların elektronik özellikler üzerindeki etkileri ortaya konmuştur. UV-Görünür spektroskopisi, fonksiyonelleştirme nedeniyle elektronik geçişlerdeki değişimlere karşılık gelen absorpsiyon maksimumlarında kaymalar belirlemiştir. NMR spektroskopisi, belirli çekirdeklerin kimyasal ortamları hakkında detaylı bilgi sağlayarak moleküler geometrinin ve elektronik dağılımın anlaşılmasına katkıda bulunmuştur. MEP analizi, moleküler yüzeylerdeki elektrostatik potansiyeli haritalandırarak elektrofilik ve nükleofilik reaktivite bölgelerini belirlemiştir. Bu analizler bir araya getirildiğinde, RU-486 ve türevlerinin elektronik özellikleri, reaktiviteleri ve meme kanseri tedavisindeki potansiyel farmasötik uygulamaları hakkındaki çalışmalar artırmıştır.

Anahtar Kelimeler

DOS MEP NMR Ru-486 UV-Vis

Kaynakça

  • Aghdasi, P., Yousefi, S., & Ansari, R. (2024). Doping-induced changes in the structural and mechanical properties of germanene monolayers: A DFT-Based study. Materials Science in Semiconductor Processing, 174, 108246. https://doi.org/10.1016/j.mssp.2024.108246
  • Aloumko, B., Foadin, C. S. T., Mohammadou, S., Nya, F. T., & Ejuh, G. W. (2024). Influence of metal oxides on circumcorannulene for the design of new push-pull corannulene models: applications in nano-electronics, optoelectronics and non-linear optics. Molecular Simulation, 50(5), 353–366. https://doi.org/10.1080/08927022.2024.2316072
  • Araújo, C. F., Abranches, D. O., Coutinho, P., Vaz, P. D., Paulo Ribeiro-Claro, & Nolasco, M. M. (2024). Good vibrations: understanding deep eutectic solvents through the lens of vibrational spectroscopy. Applied Spectroscopy Reviews, 60(2), 137-192. https://doi.org/10.1080/05704928.2024.2390962
  • Bartkowiak-Wieczorek, J., Jaros, A., Gajdzińska, A., Wojtyła-Buciora, P., Igor Szymański, Szymaniak, J., Janusz, W., Walczak, I., Jonaszka, G., & Bienert, A. (2024). The dual faces of oestrogen: the impact of exogenous oestrogen on the physiological and pathophysiological functions of tissues and organs. International Journal of Molecular Sciences, 25(15), 8167. https://doi.org/10.3390/ijms25158167
  • Cao, Y., Balduf, T., Beachy, M. D., Bennett, M. C., Bochevarov, A. D., Chien, A., Dub, P. A., Dyall, K. G., Furness, J. W., Halls, M. D., Hughes, T. F., Jacobson, L. D., Kwak, H. S., Levine, D. S., Mainz, D. T., Moore, K. B., Svensson, M., Videla, P. E., Watson, M. A., & Friesner, R. A. (2024). Quantum chemical package jaguar: A survey of recent developments and unique features. The Journal of Chemical Physics, 161(5), 052502. https://doi.org/10.1063/5.0213317
  • Chalbot, M.-C. G., & Kavouras, I. G. (2014). Nuclear magnetic resonance spectroscopy for determining the functional content of organic aerosols: A review. Environmental Pollution, 191, 232–249. https://doi.org/10.1016/j.envpol.2014.04.034
  • Chatterjee, S., Afzal, M., Mandal, P. C., Modak, R., Guin, M., & Konar, S. (2024). Exploration of supramolecular interactions, hirshfeld surface, FMO, molecular electrostatic potential (MEP) analyses of pyrazole based Zn(II) complex. Journal of the Indian Chemical Society, 101(10), 101275. https://doi.org/10.1016/j.jics.2024.101275
  • Chaudhuri, D., Majumder, S., Datta, J., & Giri, K. (2024). Elucidating the conformational change of dengue envelope protein using the Markov state model. Molecular Simulation, 50(15), 1153–1169. https://doi.org/10.1080/08927022.2024.2387126
  • Chen, Z., Long, L., Wang, J., Jiang, M., Li, W., Cui, W., & Zou, L. (2024). Enhanced tumor site accumulation and therapeutic efficacy of extracellular matrix‐drug conjugates targeting tumor cells. Small, 20, 2402040. https://doi.org/10.1002/smll.202402040
  • Ciebiera, M., Kociuba, J., Ali, M., Madueke-Laveaux, O. S., Yang, Q., Bączkowska, M., Włodarczyk, M., Żeber-Lubecka, N., Zarychta, E., Corachán, A., Alkhrait, S., Somayeh, V., Malasevskaia, I., Łoziński, T., Laudański, P., Spaczynski, R., Jakiel, G., & Al-Hendy, A. (2024). Uterine fibroids: current research on novel drug targets and innovative therapeutic strategies. Expert Opinion on Therapeutic Targets, 28(8), 669–687. https://doi.org/10.1080/14728222.2024.2390094
  • Çankaya, N., Kebiroğlu, M. H., & Temüz, M. M. (2024). A comprehensive study of experimental and theoretical characterization and in silico toxicity analysis of new molecules. Drug and Chemical Toxicology, 47(6), 1226–1240. https://doi.org/10.1080/01480545.2024.2353724
  • Elia, A., Pataccini, G., Saldain, L., Ambrosio, L., Lanari, C., & Rojas, P. (2024). Antiprogestins for breast cancer treatment: We are almost ready. The Journal of Steroid Biochemistry and Molecular Biology, 241, 106515. https://doi.org/10.1016/j.jsbmb.2024.106515
  • Esselman, B. J., Zdanovskaia, M. A., Amberger, B. K., Shutter, J. D., Owen, A. N., Billinghurst, B. E., Zhao, J., Kisiel, Z., Woods, R. C., & McMahon, R. J. (2024). Millimeter-wave and high-resolution infrared spectroscopy of the low-lying vibrational states of pyridazine isotopologues. The Journal of Chemical Physics, 160(19), 194301. https://doi.org/10.1063/5.0205488
  • Ghazy, A. R., Abdel Gawad, S. A., Ghazy, R., El-Sharkawy, A. N., Hemeda, O. M., & Henaish, A. M. A. (2024). Structure, optical properties, TD-DFT simulations for nanosecond and continuous laser irradiation of vanadium antimony borate glass doped with nickel ferrite. Scientific Reports, 14(1), 89. https://doi.org/10.1038/s41598-023-50364-1
  • Günther, H. (2013). NMR spectroscopy: basic principles, concepts, and applications in chemistry. Wiley-Vch.
  • He, X.-Y., Gao, Y., Ng, D., Michalopoulou, E., George, S., Adrover, J. M., Sun, L., Albrengues, J., Daßler-Plenker, J., Han, X., Wan, L., Wu, X. S., Shui, L. S., Huang, Y.-H., Liu, B., Su, C., Spector, D. L., Vakoc, C. R., Van Aelst, L., & Egeblad, M. (2024). Chronic stress increases metastasis via neutrophil-mediated changes to the microenvironment. Cancer Cell, 42(3), 474-486.e12. https://doi.org/10.1016/j.ccell.2024.01.013
  • Iftikhar, A., Shepherd, S., Jones, S., & Ellis, I. (2024). Effect of mifepristone on migration and proliferation of oral cancer cells. International Journal of Molecular Sciences, 25(16), 8777. https://doi.org/10.3390/ijms25168777
  • Irfan, A., Imran, M., Khalid, N., Ahmad, M., Chaudhry, A. R., Hussien, M., DaifAllah, S. Y., Al-Sehemi, A. G., Almalki, H. D., Qayyum, M. A., Saral, A., Manikandan, A., & Muthu, S. (2024). Molecular level interaction, HOMO-LUMO, MEP, UV–Vis, Hirshfeld, topological analysis, and in-vitro of isoflavones from Eremostachys Vicaryi Benth. Ex Hook. f. Journal of Molecular Structure, 1303, 137581. https://doi.org/10.1016/j.molstruc.2024.137581
  • Kebiroglu, M. H., & Ak, F. (2023). Molecular structure, geometry properties, Homo-Lumo, and mep analysis of acrylic acid based on DFT calculations. Journal of Physical Chemistry and Functional Materials, 6(2), 92-100. https://doi.org/10.54565/jphcfum.1343235
  • Kebiroglu, M. H., & Yilmaz, M. (2023). Investigation of UV-Visible absorption quantum effects doped of norepinephrine, Mg+2 atom by using DFT method. Journal of Physical Chemistry and Functional Materials, 6(2), 145-151. https://doi.org/10.54565/jphcfum.1332113
  • Kumar, A. R., Ilavarasan, L., Mol, G. P. S., Selvaraj, S., Azam, M., Jayaprakash, P., Kesavan, M., Alam, M., Dhanalakshmi, J., Al-Resayes, S. I., & Ravi, A. (2024). Spectroscopic (FT-IR, FT-Raman, UV-Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5-chloro-2-hydroxy-3-methoxybenzaldehyde: A promising antitumor agent. Journal of Molecular Structure, 1298(1), 136974. https://doi.org/10.1016/j.molstruc.2023.136974
  • Kundu, M., Butti, R., Panda, V. K., Malhotra, D., Das, S., Mitra, T., Prachi Kapse, Gosavi, S. W., & Kundu, G. C. (2024). Modulation of the tumor microenvironment and mechanism of immunotherapy-based drug resistance in breast cancer. Molecular Cancer, 23(1), 92. https://doi.org/10.1186/s12943-024-01990-4
  • Liu, X., Liao, T., Yang, N., Ban, S., Wang, Y., Zheng, Z., & Zhou, Z. (2024). Synthesis, crystal and molecular structures, DFT calculations, spectroscopic (IR, NMR, UV–Vis), vibrational properties and Hirshfeld surface and antitumor activity of two pyrazole boronic acid pinacol ester compounds. Journal of Molecular Structure, 1299, 137204. https://doi.org/10.1016/j.molstruc.2023.137204
  • Lv, Y., Li, W., Liao, W., Jiang, H., Liu, Y., Cao, J., Lu, W., & Feng, Y. (2024). Nano-drug delivery systems based on natural products. International Journal of Nanomedicine, 19, 541-569. https://doi.org/10.2147/ijn.s443692
  • Manakkadan, V., Haribabu, J., Palakkeezhillam, V. N. V., Rasin, P., Vediyappan, R., Kumar, V. S., Garg, M., Bhuvanesh, N., & Sreekanth, A. (2024). Copper-mediated cyclization of thiosemicarbazones leading to 1,3,4-thiadiazoles: Structural elucidation, DFT calculations, in vitro biological evaluation and in silico evaluation studies. Spectrochimica Acta Part a Molecular and Biomolecular Spectroscopy, 313, 124117. https://doi.org/10.1016/j.saa.2024.124117
  • Mello, S. L. A., Pereira, R. C., Codeço, C. F. S., Martinez, R., da Silveira, E. F., & Sant’Anna, M. M. (2024). Disorder analysis in infrared spectroscopy of acetylene ice. The Journal of Physical Chemistry A, 128(34), 7073-7083. https://doi.org/10.1021/acs.jpca.4c02709
  • Middleton, J. R., Ghadiri, M., & Scott, A. J. (2024). Triboelectric charging properties of the functional groups of common pharmaceutical materials using density functional theory calculations. Pharmaceutics, 16(3), 433. https://doi.org/10.3390/pharmaceutics16030433
  • Mohammad-Jafari, K., Naghib, S. M., & Mozafari, M. R. (2024). Cisplatin-based liposomal nanocarriers for drug delivery in lung cancer therapy: Recent progress and future outlooks. Current Pharmaceutical Design, 30(36), 2850-2881. https://doi.org/10.2174/0113816128304923240704113319
  • Mustafa, M., Abbas, K., Alam, M., Ahmad, W., Moinuddin, N., Usmani, N., Siddiqui, S. A., & Habib, S. (2024). Molecular pathways and therapeutic targets linked to triple-negative breast cancer (TNBC). Molecular and Cellular Biochemistry, 479(4), 895-913. https://doi.org/10.1007/s11010-023-04772-6
  • Naqvi, R., Ahmed, Z., Zameer, S., & Das, G. K. (2025). Drugs used in gynecology. Ricos Biology, 3(1), 122-148.
  • Narwal, S., Vashist, M., Kaushik, R., Kalra, V., Hooda, R., & Singh, S. (2024). A systematic review on uterine leiomyoma: From pathogenomics to therapeutics. IntechOpen eBooks. https://doi.org/10.5772/intechopen.1002877
  • Obeagu, E. I., & Obeagu, G. U. (2024). Breast cancer: A review of risk factors and diagnosis. Medicine, 103(3), e36905. https://doi.org/10.1097/md.0000000000036905
  • Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., Spicher, S., Steinbach, P., Wesołowski, P. A., & Zeller, F. (2024). CREST—A program for the exploration of low-energy molecular chemical space. The Journal of Chemical Physics, 160(11), 114110. https://doi.org/10.1063/5.0197592
  • Rahuman, M. H., Muthu, S., Raajaraman, B. R., Raja, M., & Umamahesvari, H. (2020). Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR, FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. Heliyon, 6(9), e04976. https://doi.org/10.1016/j.heliyon.2020.e04976
  • Rajimon, K. J., Alzahrani, A. Y., Aazam, E. S., Abbas, B. M., Govindarajan, P., & Thomas, R. (2024). Unveiling the multifaceted potential of (E)-N-(4-Chlorophenyl)-1-(thiophen-2-yl) methanimine with special reference to solution-state fluorescence, synthesis, electronic structure, antimicrobial, antibiofilm, larvicidal activities, toxicity, docking and dynamics. Journal of Molecular Structure, 1302, 137428. https://doi.org/10.1016/j.molstruc.2023.137428
  • Sayed, Z. S., Khattap, M. G., Madkour, M. A., Yasen, N. S., Elbary, H. A., Elsayed, R. A., Abdelkawy, D. A., Wadan, A. S., Omar, I., & Nafady, M. H. (2024). Circulating tumor cells clusters and their role in breast cancer metastasis; a review of literature. Discover Oncology, 15(1), 94. https://doi.org/10.1007/s12672-024-00949-7
  • Seqqat, Y., El Monfalouti, H., Anouar, E. H., Laaraj, S., Mague, J. T., Chahdi, F. O., Rodi, Y. K., Essassi, E. M., & Sebbar, N. K. (2025). Experimental and theoretical investigations for novel 6-nitroquinoxaline-2,3 dione derivatives: Synthesis, characterization, DFT calculations, ADME analysis, hirshfeld surface calculations, molecular docking studies, and antiproliferation evaluation. Journal of Molecular Structure, 1319, 139612. https://doi.org/10.1016/j.molstruc.2024.139612
  • Şahin, S. (2023). A new molecular structure and computational analyses: DFT studies, NLO properties, ADMET predictions, biological targets, and docking experiments. Polycyclic Aromatic Compounds, 44(6), 4029-4043. https://doi.org/10.1080/10406638.2023.2244630
  • Tegegn, D. F., Belachew, H. Z., & Salau, A. O. (2024). DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B. Scientific Reports, 14(1), 8146. https://doi.org/10.1038/s41598-024-58599-2
  • Utjés, D., Boggavarapu, N. R., Rasul, M. F., Koberg, I., Zulliger, A., Ponandai-Srinivasan, S., Von Grothusen, C., Lalitkumar, P. G., Papaikonomou, K., Alkasalias, T., & Gemzell-Danielsson, K. (2024). Transcriptomic profile of breast tissue of premenopausal women following treatment with progesterone receptor modulator: Secondary outcomes of a randomized controlled trial. International Journal of Molecular Sciences, 25(14), 7590. https://doi.org/10.3390/ijms25147590
  • Wu, J., Lu, Q., Zhao, J., Ding, H., Zhu, L., Wang, Z., Wu, W., Sun, S., Wang, Q., & Zhang, B. (2024). Mixtures of doxorubicin-loaded micelles and berberine and mifepristone co-loaded liposomes inhibit breast cancer metastasis based on regulation of tumor microenvironments. ACS Applied Nano Materials, 7(9), 10748-10759. https://doi.org/10.1021/acsanm.4c01269
  • Xiong, X., Zheng, L. W., Ding, Y., Chen, Y. F., Cai, Y. W., Wang, L. P., Huang, L., Liu, C. C., Shao, A. M., & Yu, K. D. (2025). Breast cancer: pathogenesis and treatments. Signal Transduction and Targeted Therapy, 10(1), 49. https://doi.org/10.1038/s41392-024-02108-4
  • Xue, R., Pan, Y., Xia, L., & Li, J. (2024). Non-viral vectors combined delivery of siRNA and anti-cancer drugs to reverse tumor multidrug resistance. Biomedicine & Pharmacotherapy, 178, 117119. https://doi.org/10.1016/j.biopha.2024.117119
  • Yılmaz, M., & Kebiroglu, M. H. (2024). Nuclear magnetic resonance and quantum chemical calculations of Ca+2 doped norepinephrine molecule by using DFT and HF methods. International Journal of Pure and Applied Sciences, 10(1), 1-11. https://doi.org/10.29132/ijpas.1376725
  • Zaki, K., Ouabane, M., Sbai, A., Sekkate, C., Bouachrine, M., & Lakhlifi, T. (2025). Unraveling the mechanism, regioselectivity, and stereoselectivity of [3+ 2] cycloaddition reactions for anticancer spirooxindole derivatives: A density functional theory study. Computational and Theoretical Chemistry, 1245, 115086. https://doi.org/10.1016/j.comptc.2025.115086
  • Zhang, N., Zhou, J., Li, S., Cai, W., Ru, B., Hu, J., Liu, W., Liu, X., Tong, X., & Zheng, X. (2024a). Advances in nanoplatforms for immunotherapy applications targeting the tumor microenvironment. Molecular Pharmaceutics, 21(2), 410-426. https://doi.org/10.1021/acs.molpharmaceut.3c00846
  • Zhang, J., Li, J., Wang, Y., & Shi, C. (2024b). NMR methods to detect fluoride binding and transport by membrane proteins. Methods in Enzymology, 696 25-42. https://doi.org/10.1016/bs.mie.2023.12.009
  • Zheng, J., & Hao, H. (2024). The importance of cancer-associated fibroblasts in targeted therapies and drug resistance in breast cancer. Frontiers in Oncology, 13. https://doi.org/10.3389/fonc.2023.1333839

Comprehensive Analysis of Density of States (DOS), UV-Visible, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) of RU-486 and its Derivatives (Ph, KOH, NO₂, OH) in Relation to Their Effects on Breast Cancer

Yıl 2025, Cilt: 30 Sayı: 1, 46 - 60, 29.04.2025

Mehmet Hanifi Kebiroglu , Fermin Ak

https://doi.org/10.53433/yyufbed.1578071

Öz

In this study, a comprehensive analysis was conducted on RU-486 (Mifepristone) and its derivatives (Ph, KOH, NO₂, OH), focusing on their potential effectiveness against breast cancer. The analysis included Density of States (DOS) optimization, UV-Visible spectroscopy, Nuclear Magnetic Resonance (NMR) spectroscopy, and Molecular Electrostatic Potential (MEP) mapping. The electronic structures and stabilities of these molecules were examined through DOS, revealing how different functional groups influence their electronic properties. UV-Visible spectroscopy identified shifts in absorption maxima, which correspond to changes in electronic transitions due to functionalization. NMR spectroscopy provided insights into the chemical environments of specific nuclei, offering detailed information on molecular geometry and electronic distribution. MEP analysis mapped the electrostatic potential across the molecular surfaces, pinpointing regions of electrophilic and nucleophilic reactivity. Collectively, these analyses have enhanced the understanding of the electronic properties, reactivity, and potential pharmaceutical applications of RU-486 and its derivatives in breast cancer treatment.

Anahtar Kelimeler

DOS MEP NMR Ru-486 UV-Vis

Kaynakça

  • Aghdasi, P., Yousefi, S., & Ansari, R. (2024). Doping-induced changes in the structural and mechanical properties of germanene monolayers: A DFT-Based study. Materials Science in Semiconductor Processing, 174, 108246. https://doi.org/10.1016/j.mssp.2024.108246
  • Aloumko, B., Foadin, C. S. T., Mohammadou, S., Nya, F. T., & Ejuh, G. W. (2024). Influence of metal oxides on circumcorannulene for the design of new push-pull corannulene models: applications in nano-electronics, optoelectronics and non-linear optics. Molecular Simulation, 50(5), 353–366. https://doi.org/10.1080/08927022.2024.2316072
  • Araújo, C. F., Abranches, D. O., Coutinho, P., Vaz, P. D., Paulo Ribeiro-Claro, & Nolasco, M. M. (2024). Good vibrations: understanding deep eutectic solvents through the lens of vibrational spectroscopy. Applied Spectroscopy Reviews, 60(2), 137-192. https://doi.org/10.1080/05704928.2024.2390962
  • Bartkowiak-Wieczorek, J., Jaros, A., Gajdzińska, A., Wojtyła-Buciora, P., Igor Szymański, Szymaniak, J., Janusz, W., Walczak, I., Jonaszka, G., & Bienert, A. (2024). The dual faces of oestrogen: the impact of exogenous oestrogen on the physiological and pathophysiological functions of tissues and organs. International Journal of Molecular Sciences, 25(15), 8167. https://doi.org/10.3390/ijms25158167
  • Cao, Y., Balduf, T., Beachy, M. D., Bennett, M. C., Bochevarov, A. D., Chien, A., Dub, P. A., Dyall, K. G., Furness, J. W., Halls, M. D., Hughes, T. F., Jacobson, L. D., Kwak, H. S., Levine, D. S., Mainz, D. T., Moore, K. B., Svensson, M., Videla, P. E., Watson, M. A., & Friesner, R. A. (2024). Quantum chemical package jaguar: A survey of recent developments and unique features. The Journal of Chemical Physics, 161(5), 052502. https://doi.org/10.1063/5.0213317
  • Chalbot, M.-C. G., & Kavouras, I. G. (2014). Nuclear magnetic resonance spectroscopy for determining the functional content of organic aerosols: A review. Environmental Pollution, 191, 232–249. https://doi.org/10.1016/j.envpol.2014.04.034
  • Chatterjee, S., Afzal, M., Mandal, P. C., Modak, R., Guin, M., & Konar, S. (2024). Exploration of supramolecular interactions, hirshfeld surface, FMO, molecular electrostatic potential (MEP) analyses of pyrazole based Zn(II) complex. Journal of the Indian Chemical Society, 101(10), 101275. https://doi.org/10.1016/j.jics.2024.101275
  • Chaudhuri, D., Majumder, S., Datta, J., & Giri, K. (2024). Elucidating the conformational change of dengue envelope protein using the Markov state model. Molecular Simulation, 50(15), 1153–1169. https://doi.org/10.1080/08927022.2024.2387126
  • Chen, Z., Long, L., Wang, J., Jiang, M., Li, W., Cui, W., & Zou, L. (2024). Enhanced tumor site accumulation and therapeutic efficacy of extracellular matrix‐drug conjugates targeting tumor cells. Small, 20, 2402040. https://doi.org/10.1002/smll.202402040
  • Ciebiera, M., Kociuba, J., Ali, M., Madueke-Laveaux, O. S., Yang, Q., Bączkowska, M., Włodarczyk, M., Żeber-Lubecka, N., Zarychta, E., Corachán, A., Alkhrait, S., Somayeh, V., Malasevskaia, I., Łoziński, T., Laudański, P., Spaczynski, R., Jakiel, G., & Al-Hendy, A. (2024). Uterine fibroids: current research on novel drug targets and innovative therapeutic strategies. Expert Opinion on Therapeutic Targets, 28(8), 669–687. https://doi.org/10.1080/14728222.2024.2390094
  • Çankaya, N., Kebiroğlu, M. H., & Temüz, M. M. (2024). A comprehensive study of experimental and theoretical characterization and in silico toxicity analysis of new molecules. Drug and Chemical Toxicology, 47(6), 1226–1240. https://doi.org/10.1080/01480545.2024.2353724
  • Elia, A., Pataccini, G., Saldain, L., Ambrosio, L., Lanari, C., & Rojas, P. (2024). Antiprogestins for breast cancer treatment: We are almost ready. The Journal of Steroid Biochemistry and Molecular Biology, 241, 106515. https://doi.org/10.1016/j.jsbmb.2024.106515
  • Esselman, B. J., Zdanovskaia, M. A., Amberger, B. K., Shutter, J. D., Owen, A. N., Billinghurst, B. E., Zhao, J., Kisiel, Z., Woods, R. C., & McMahon, R. J. (2024). Millimeter-wave and high-resolution infrared spectroscopy of the low-lying vibrational states of pyridazine isotopologues. The Journal of Chemical Physics, 160(19), 194301. https://doi.org/10.1063/5.0205488
  • Ghazy, A. R., Abdel Gawad, S. A., Ghazy, R., El-Sharkawy, A. N., Hemeda, O. M., & Henaish, A. M. A. (2024). Structure, optical properties, TD-DFT simulations for nanosecond and continuous laser irradiation of vanadium antimony borate glass doped with nickel ferrite. Scientific Reports, 14(1), 89. https://doi.org/10.1038/s41598-023-50364-1
  • Günther, H. (2013). NMR spectroscopy: basic principles, concepts, and applications in chemistry. Wiley-Vch.
  • He, X.-Y., Gao, Y., Ng, D., Michalopoulou, E., George, S., Adrover, J. M., Sun, L., Albrengues, J., Daßler-Plenker, J., Han, X., Wan, L., Wu, X. S., Shui, L. S., Huang, Y.-H., Liu, B., Su, C., Spector, D. L., Vakoc, C. R., Van Aelst, L., & Egeblad, M. (2024). Chronic stress increases metastasis via neutrophil-mediated changes to the microenvironment. Cancer Cell, 42(3), 474-486.e12. https://doi.org/10.1016/j.ccell.2024.01.013
  • Iftikhar, A., Shepherd, S., Jones, S., & Ellis, I. (2024). Effect of mifepristone on migration and proliferation of oral cancer cells. International Journal of Molecular Sciences, 25(16), 8777. https://doi.org/10.3390/ijms25168777
  • Irfan, A., Imran, M., Khalid, N., Ahmad, M., Chaudhry, A. R., Hussien, M., DaifAllah, S. Y., Al-Sehemi, A. G., Almalki, H. D., Qayyum, M. A., Saral, A., Manikandan, A., & Muthu, S. (2024). Molecular level interaction, HOMO-LUMO, MEP, UV–Vis, Hirshfeld, topological analysis, and in-vitro of isoflavones from Eremostachys Vicaryi Benth. Ex Hook. f. Journal of Molecular Structure, 1303, 137581. https://doi.org/10.1016/j.molstruc.2024.137581
  • Kebiroglu, M. H., & Ak, F. (2023). Molecular structure, geometry properties, Homo-Lumo, and mep analysis of acrylic acid based on DFT calculations. Journal of Physical Chemistry and Functional Materials, 6(2), 92-100. https://doi.org/10.54565/jphcfum.1343235
  • Kebiroglu, M. H., & Yilmaz, M. (2023). Investigation of UV-Visible absorption quantum effects doped of norepinephrine, Mg+2 atom by using DFT method. Journal of Physical Chemistry and Functional Materials, 6(2), 145-151. https://doi.org/10.54565/jphcfum.1332113
  • Kumar, A. R., Ilavarasan, L., Mol, G. P. S., Selvaraj, S., Azam, M., Jayaprakash, P., Kesavan, M., Alam, M., Dhanalakshmi, J., Al-Resayes, S. I., & Ravi, A. (2024). Spectroscopic (FT-IR, FT-Raman, UV-Vis and NMR) and computational (DFT, MESP, NBO, NCI, LOL, ELF, RDG and QTAIM) profiling of 5-chloro-2-hydroxy-3-methoxybenzaldehyde: A promising antitumor agent. Journal of Molecular Structure, 1298(1), 136974. https://doi.org/10.1016/j.molstruc.2023.136974
  • Kundu, M., Butti, R., Panda, V. K., Malhotra, D., Das, S., Mitra, T., Prachi Kapse, Gosavi, S. W., & Kundu, G. C. (2024). Modulation of the tumor microenvironment and mechanism of immunotherapy-based drug resistance in breast cancer. Molecular Cancer, 23(1), 92. https://doi.org/10.1186/s12943-024-01990-4
  • Liu, X., Liao, T., Yang, N., Ban, S., Wang, Y., Zheng, Z., & Zhou, Z. (2024). Synthesis, crystal and molecular structures, DFT calculations, spectroscopic (IR, NMR, UV–Vis), vibrational properties and Hirshfeld surface and antitumor activity of two pyrazole boronic acid pinacol ester compounds. Journal of Molecular Structure, 1299, 137204. https://doi.org/10.1016/j.molstruc.2023.137204
  • Lv, Y., Li, W., Liao, W., Jiang, H., Liu, Y., Cao, J., Lu, W., & Feng, Y. (2024). Nano-drug delivery systems based on natural products. International Journal of Nanomedicine, 19, 541-569. https://doi.org/10.2147/ijn.s443692
  • Manakkadan, V., Haribabu, J., Palakkeezhillam, V. N. V., Rasin, P., Vediyappan, R., Kumar, V. S., Garg, M., Bhuvanesh, N., & Sreekanth, A. (2024). Copper-mediated cyclization of thiosemicarbazones leading to 1,3,4-thiadiazoles: Structural elucidation, DFT calculations, in vitro biological evaluation and in silico evaluation studies. Spectrochimica Acta Part a Molecular and Biomolecular Spectroscopy, 313, 124117. https://doi.org/10.1016/j.saa.2024.124117
  • Mello, S. L. A., Pereira, R. C., Codeço, C. F. S., Martinez, R., da Silveira, E. F., & Sant’Anna, M. M. (2024). Disorder analysis in infrared spectroscopy of acetylene ice. The Journal of Physical Chemistry A, 128(34), 7073-7083. https://doi.org/10.1021/acs.jpca.4c02709
  • Middleton, J. R., Ghadiri, M., & Scott, A. J. (2024). Triboelectric charging properties of the functional groups of common pharmaceutical materials using density functional theory calculations. Pharmaceutics, 16(3), 433. https://doi.org/10.3390/pharmaceutics16030433
  • Mohammad-Jafari, K., Naghib, S. M., & Mozafari, M. R. (2024). Cisplatin-based liposomal nanocarriers for drug delivery in lung cancer therapy: Recent progress and future outlooks. Current Pharmaceutical Design, 30(36), 2850-2881. https://doi.org/10.2174/0113816128304923240704113319
  • Mustafa, M., Abbas, K., Alam, M., Ahmad, W., Moinuddin, N., Usmani, N., Siddiqui, S. A., & Habib, S. (2024). Molecular pathways and therapeutic targets linked to triple-negative breast cancer (TNBC). Molecular and Cellular Biochemistry, 479(4), 895-913. https://doi.org/10.1007/s11010-023-04772-6
  • Naqvi, R., Ahmed, Z., Zameer, S., & Das, G. K. (2025). Drugs used in gynecology. Ricos Biology, 3(1), 122-148.
  • Narwal, S., Vashist, M., Kaushik, R., Kalra, V., Hooda, R., & Singh, S. (2024). A systematic review on uterine leiomyoma: From pathogenomics to therapeutics. IntechOpen eBooks. https://doi.org/10.5772/intechopen.1002877
  • Obeagu, E. I., & Obeagu, G. U. (2024). Breast cancer: A review of risk factors and diagnosis. Medicine, 103(3), e36905. https://doi.org/10.1097/md.0000000000036905
  • Pracht, P., Grimme, S., Bannwarth, C., Bohle, F., Ehlert, S., Feldmann, G., Gorges, J., Müller, M., Neudecker, T., Plett, C., Spicher, S., Steinbach, P., Wesołowski, P. A., & Zeller, F. (2024). CREST—A program for the exploration of low-energy molecular chemical space. The Journal of Chemical Physics, 160(11), 114110. https://doi.org/10.1063/5.0197592
  • Rahuman, M. H., Muthu, S., Raajaraman, B. R., Raja, M., & Umamahesvari, H. (2020). Investigations on 2-(4-Cyanophenylamino) acetic acid by FT-IR, FT-Raman, NMR and UV-Vis spectroscopy, DFT (NBO, HOMO-LUMO, MEP and Fukui function) and molecular docking studies. Heliyon, 6(9), e04976. https://doi.org/10.1016/j.heliyon.2020.e04976
  • Rajimon, K. J., Alzahrani, A. Y., Aazam, E. S., Abbas, B. M., Govindarajan, P., & Thomas, R. (2024). Unveiling the multifaceted potential of (E)-N-(4-Chlorophenyl)-1-(thiophen-2-yl) methanimine with special reference to solution-state fluorescence, synthesis, electronic structure, antimicrobial, antibiofilm, larvicidal activities, toxicity, docking and dynamics. Journal of Molecular Structure, 1302, 137428. https://doi.org/10.1016/j.molstruc.2023.137428
  • Sayed, Z. S., Khattap, M. G., Madkour, M. A., Yasen, N. S., Elbary, H. A., Elsayed, R. A., Abdelkawy, D. A., Wadan, A. S., Omar, I., & Nafady, M. H. (2024). Circulating tumor cells clusters and their role in breast cancer metastasis; a review of literature. Discover Oncology, 15(1), 94. https://doi.org/10.1007/s12672-024-00949-7
  • Seqqat, Y., El Monfalouti, H., Anouar, E. H., Laaraj, S., Mague, J. T., Chahdi, F. O., Rodi, Y. K., Essassi, E. M., & Sebbar, N. K. (2025). Experimental and theoretical investigations for novel 6-nitroquinoxaline-2,3 dione derivatives: Synthesis, characterization, DFT calculations, ADME analysis, hirshfeld surface calculations, molecular docking studies, and antiproliferation evaluation. Journal of Molecular Structure, 1319, 139612. https://doi.org/10.1016/j.molstruc.2024.139612
  • Şahin, S. (2023). A new molecular structure and computational analyses: DFT studies, NLO properties, ADMET predictions, biological targets, and docking experiments. Polycyclic Aromatic Compounds, 44(6), 4029-4043. https://doi.org/10.1080/10406638.2023.2244630
  • Tegegn, D. F., Belachew, H. Z., & Salau, A. O. (2024). DFT/TDDFT calculations of geometry optimization, electronic structure and spectral properties of clevudine and telbivudine for treatment of chronic hepatitis B. Scientific Reports, 14(1), 8146. https://doi.org/10.1038/s41598-024-58599-2
  • Utjés, D., Boggavarapu, N. R., Rasul, M. F., Koberg, I., Zulliger, A., Ponandai-Srinivasan, S., Von Grothusen, C., Lalitkumar, P. G., Papaikonomou, K., Alkasalias, T., & Gemzell-Danielsson, K. (2024). Transcriptomic profile of breast tissue of premenopausal women following treatment with progesterone receptor modulator: Secondary outcomes of a randomized controlled trial. International Journal of Molecular Sciences, 25(14), 7590. https://doi.org/10.3390/ijms25147590
  • Wu, J., Lu, Q., Zhao, J., Ding, H., Zhu, L., Wang, Z., Wu, W., Sun, S., Wang, Q., & Zhang, B. (2024). Mixtures of doxorubicin-loaded micelles and berberine and mifepristone co-loaded liposomes inhibit breast cancer metastasis based on regulation of tumor microenvironments. ACS Applied Nano Materials, 7(9), 10748-10759. https://doi.org/10.1021/acsanm.4c01269
  • Xiong, X., Zheng, L. W., Ding, Y., Chen, Y. F., Cai, Y. W., Wang, L. P., Huang, L., Liu, C. C., Shao, A. M., & Yu, K. D. (2025). Breast cancer: pathogenesis and treatments. Signal Transduction and Targeted Therapy, 10(1), 49. https://doi.org/10.1038/s41392-024-02108-4
  • Xue, R., Pan, Y., Xia, L., & Li, J. (2024). Non-viral vectors combined delivery of siRNA and anti-cancer drugs to reverse tumor multidrug resistance. Biomedicine & Pharmacotherapy, 178, 117119. https://doi.org/10.1016/j.biopha.2024.117119
  • Yılmaz, M., & Kebiroglu, M. H. (2024). Nuclear magnetic resonance and quantum chemical calculations of Ca+2 doped norepinephrine molecule by using DFT and HF methods. International Journal of Pure and Applied Sciences, 10(1), 1-11. https://doi.org/10.29132/ijpas.1376725
  • Zaki, K., Ouabane, M., Sbai, A., Sekkate, C., Bouachrine, M., & Lakhlifi, T. (2025). Unraveling the mechanism, regioselectivity, and stereoselectivity of [3+ 2] cycloaddition reactions for anticancer spirooxindole derivatives: A density functional theory study. Computational and Theoretical Chemistry, 1245, 115086. https://doi.org/10.1016/j.comptc.2025.115086
  • Zhang, N., Zhou, J., Li, S., Cai, W., Ru, B., Hu, J., Liu, W., Liu, X., Tong, X., & Zheng, X. (2024a). Advances in nanoplatforms for immunotherapy applications targeting the tumor microenvironment. Molecular Pharmaceutics, 21(2), 410-426. https://doi.org/10.1021/acs.molpharmaceut.3c00846
  • Zhang, J., Li, J., Wang, Y., & Shi, C. (2024b). NMR methods to detect fluoride binding and transport by membrane proteins. Methods in Enzymology, 696 25-42. https://doi.org/10.1016/bs.mie.2023.12.009
  • Zheng, J., & Hao, H. (2024). The importance of cancer-associated fibroblasts in targeted therapies and drug resistance in breast cancer. Frontiers in Oncology, 13. https://doi.org/10.3389/fonc.2023.1333839
Toplam 48 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Konular Atomik, Moleküler ve Optik Fizik (Diğer)
Bölüm Fen Bilimleri ve Matematik / Natural Sciences and Mathematics
Yazarlar

Mehmet Hanifi Kebiroglu 0000-0002-6764-3364

Fermin Ak 0000-0003-3238-4638

Yayımlanma Tarihi 29 Nisan 2025
Gönderilme Tarihi 2 Kasım 2024
Kabul Tarihi 12 Mart 2025
Yayımlandığı Sayı Yıl 2025 Cilt: 30 Sayı: 1

Kaynak Göster

APA Kebiroglu, M. H., & Ak, F. (2025). Comprehensive Analysis of Density of States (DOS), UV-Visible, NMR Spectroscopy, and Molecular Electrostatic Potential (MEP) of RU-486 and its Derivatives (Ph, KOH, NO₂, OH) in Relation to Their Effects on Breast Cancer. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 30(1), 46-60. https://doi.org/10.53433/yyufbed.1578071
 Kapak Resmi İndir
OSZAR »