Theoretical Investigation of 5-Fluorouracil and Tamoxifen Complex – Structural, Spectrum, DFT, ADMET and Docking Simulation

References

• G. Lohiya, and D.S. Katti, “A Synergistic Combination of Niclosamide and Doxorubicin as an Efficacious Therapy for All Clinical Subtypes of Breast Cancer,” Cancers 13, no. 13 (2021): 3299.
   PubMed Web of Science ®Google Scholar
• J.J. Sahayarayan, K.S. Rajan, R. Vidhyavathi, M. Nachiappan, D. Prabhu, S. Alfarraj, S. Arokiyaraj, and A.N. Daniel, “In-Silico Protein-Ligand Docking Studies against the Estrogen Protein of Breast Cancer Using Pharmacophore Based Virtual Screening Approaches,” Saudi Journal of Biological Sciences 28, no. 1 (2021): 400–7.
   PubMed Web of Science ®Google Scholar
• D. Zhou, J. Gu, Y. Wang, B. Luo, M. Feng, and X. Wang, “Long Noncoding RNA CCAT2 Reduces Chemosensitivity to 5‐Fluorouracil in Breast Cancer Cells by Activating the mTOR Axis,” Journal of Cellular and Molecular Medicine 26, no. 5 (2022): 1392–401.
   PubMed Web of Science ®Google Scholar
• A.D. Pinzón-García, R. Sinisterra, M. Cortes, F. Mesa, and S. Ramírez-Clavijo, “Polycaprolactone Nanofibers as an Adjuvant Strategy for Tamoxifen Release and Their Cytotoxicity on Breast Cancer Cells,” PEERJ 9 (2021): e12124.
   PubMed Web of Science ®Google Scholar
• A.S.A. Lila, M. S. Soliman, H. C. Kiran, H. V. Gangadharappa, K. M. Younes, E. S. Khafagy, T. M. Shehata, M. M. Ibrahim, M. H. Abdallah. “Tamoxifen-Loaded Functionalized Graphene Nanoribbons for Breast Cancer Therapy,” Journal of Drug Delivery Science and Technology 63 (2021): 102499.
   Web of Science ®Google Scholar
• L. Wilkinson, and T. Gathani, “Understanding Breast Cancer as a Global Health Concern,” The British Journal of Radiology 95, no. 1130 (2022): 20211033.
   PubMed Web of Science ®Google Scholar
• J.A. McDonald, R. Rao, M. Gibbons, R. Janardhanan, S. Jaswal, R. Mehrotra, M. Pandey, V. Radhakrishnan, P. Ramakant, N. Verma, et al., “Symposium Report: Breast Cancer in India—Trends, Environmental Exposures and Clinical Implications,” Cancer Causes & Control 32, no. 6 (2021): 567–75.
   PubMed Web of Science ®Google Scholar
• O. Nyormoi, Z. Wang, D. Doan, M. Ruiz, D. McConkey, and M. Bar-Eli, “Transcription Factor AP-2α is Preferentially Cleaved by Caspase 6 and Degraded by Proteasome during Tumor Necrosis Factor Alpha-Induced Apoptosis in Breast Cancer Cells,” Molecular and Cellular Biology 21, no. 15 (2001): 4856–67.
   PubMed Web of Science ®Google Scholar
• Y. Yao, Q. Shi, B. Chen, Q. Wang, X. Li, L. Li, Y, Huang, J. Ji, and P. Shen, “Identification of Caspase-6 as a New Regulator of Alternatively Activated Macrophages,” The Journal of Biological Chemistry 291, no. 33 (2016): 17450–66.
   PubMed Web of Science ®Google Scholar
• S. Gu, S. Honisch, M. Kounenidakis, S. Alkahtani, S. Alarifi, K. Alevizopoulos, C. Stournaras, and F. Lang, “Membrane Androgen Receptor Down-Regulates c-SRC-Activity and Beta-Catenin Transcription and Triggers GSK-3beta-Phosphorylation in Colon Tumor Cells,” Cellular Physiology and Biochemistry 34, no. 4 (2014): 1402–12.
   PubMed Web of Science ®Google Scholar
• F. Jin, Z. Wu, X. Hu, J. Zhang, Z. Gao, X. Han, J. Qin, C. Li, and Y. Wang, “The PI3K/Akt/GSK-3β/ROS/eIF2B Pathway Promotes Breast Cancer Growth and Metastasis via Suppression of NK Cell Cytotoxicity and Tumor Cell Susceptibility,” Cancer Biology & Medicine 16, no. 1 (2019): 38–54.
   PubMed Web of Science ®Google Scholar
• A.R. Clark and A. Toker, Signalling Specificity in the AKT Pathway in Breast Cancer Biochemical Society Transactions 42, no. 5 (2014): 1349–1355.
   Google Scholar
• C. Dong, J. Wu, Y. Chen, J. Nie, and C. Chen, “Activation of PI3K/AKT/mTOR Pathway Causes Drug Resistance in Breast Cancer,” Frontiers in Pharmacology 12 (2021): 628690.
   PubMed Web of Science ®Google Scholar
• J. Cicenas, “The Potential Role of Akt Phosphorylation in Human Cancers,” The International Journal of Biological Markers 23, no. 1 (2008): 1–9.
   PubMed Web of Science ®Google Scholar
• K.E. McCann and S.A. Hurvitz, “Advances in the Use of PARP Inhibitor Therapy for Breast Cancer,” Drugs in Context 7 (2018): 212540.
   PubMedGoogle Scholar
• A.A. Turk and K.B. Wisinski, “PARP Inhibitors in Breast Cancer: Bringing Synthetic Lethality to the Bedside,” Cancer 124, no. 12 (2018): 2498–506.
   PubMed Web of Science ®Google Scholar
• T.M. Viswanathan, K. Chitradevi, A. Zochedh, R. Vijayabhaskar, S. Sukumaran, S. Kunjiappan, N.S. Kumar, K. Sundar, E. Babkiewicz, P. Maszczyk, et al, “Guanidine–Curcumin Complex-Loaded Amine-Functionalised Hollow Mesoporous Silica Nanoparticles for Breast Cancer Therapy,” Cancers 14, no. 14 (2022): 3490.
   PubMed Web of Science ®Google Scholar
• J. Wu, L.-Y. Lu, and X. Yu, “The Role of BRCA1 in DNA Damage Response,” Protein & Cell 1, no. 2 (2010): 117–23.
   PubMed Web of Science ®Google Scholar
• S. Saha Roy and R.K. Vadlamudi, “Role of Estrogen Receptor Signalling in Breast Cancer Metastasis,” International Journal of Breast Cancer 2012 (2012): 654698.
   PubMedGoogle Scholar
• J. Cui, F. Li, and Z.-L. Shi, “Origin and Evolution of Pathogenic Coronaviruses,” Nature Reviews. Microbiology 17, no. 3 (2019): 181–92
   PubMed Web of Science ®Google Scholar
• T.M. Gallagher, and M.J. Buchmeier, “Coronavirus Spike Proteins in Viral Entry and Pathogenesis,” Virology 279, no. 2 (2001): 371–4.
   PubMed Web of Science ®Google Scholar
• V. Thiel, K.A. Ivanov, Á. Putics, T. Hertzig, B. Schelle, S. Bayer, B. Weißbrich, E.J. Snijder, H. Rabenau, H.W. Doerr, et al, “Mechanisms and Enzymes Involved in SARS Coronavirus Genome Expression,” The Journal of General Virology 84, no. Pt 9 (2003): 2305–15.
   PubMed Web of Science ®Google Scholar
• S. Dong, J. Sun, Z. Mao, L. Wang, Y.-L. Lu, and J. Li, “A Guideline for Homology Modeling of the Proteins from Newly Discovered Betacoronavirus, 2019 Novel Coronavirus (2019‐nCoV)," Journal of Medical Virology 92, no. 9 (2020): 1542–8.
   PubMed Web of Science ®Google Scholar
• J. Cheng, Y. Zhao, G. Xu, K. Zhang, W. Jia, Y. Sun, J. Zhao, J. Xue, Y. Hu, G. Zhang, et al, “The S2 Subunit of QX-Type Infectious Bronchitis Coronavirus Spike Protein is an Essential Determinant of Neurotropism,” Viruses 11, no. 10 (2019): 972.
   PubMed Web of Science ®Google Scholar
• X. Ou, Y. Liu, X. Lei, P. Li, D. Mi, L. Ren, L. Guo, R. Guo, T. Chen, J. Hu, et al, “Characterization of Spike Glycoprotein of SARS-CoV-2 on Virus Entry and Its Immune Cross-Reactivity with SARS-CoV,” Nature Communications 11, no. 1 (2020): 1–12.
   PubMed Web of Science ®Google Scholar
• L. Yuan, C. Zou, W. Ge, Y. Liu, B. Hu, J. Wang, B. Lin, Y. Li, and E. Ma, “A Novel Cathepsin L Inhibitor Prevents the Progression of Idiopathic Pulmonary Fibrosis,” Bioorganic Chemistry 94 (2020): 103417.
   PubMed Web of Science ®Google Scholar
• A. Nakhli, M. Bergaoui, K. Toumi, M. Khalfaoui, Y. Benguerba, M. Balsamo, F. Soetaredjo, S. Ismadji, B. Ernst, and A. Erto, “Molecular Insights through Computational Modeling of Methylene Blue Adsorption onto Low-Cost Adsorbents Derived from Natural Materials: A Multi-Model’s Approach,” Computers & Chemical Engineering 140 (2020): 106965.
   Web of Science ®Google Scholar
• O. Noureddine, N. Issaoui, and O. Al-Dossary, “DFT and Molecular Docking Study of Chloroquine Derivatives as Antiviral to Coronavirus COVID-19,” Journal of King Saud University. Science 33, no. 1 (2021): 101248.
   PubMed Web of Science ®Google Scholar
• Çağrı Çırak, Yusuf. Sert, and Fatih. Ucun, “Experimental and Computational Study on Molecular Structure and Vibrational Analysis of a Modified Biomolecule: 5-Bromo-2′-Deoxyuridine,” Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 92 (2012): 406–14.
   PubMed Web of Science ®Google Scholar
• M.A. Albo Hay Allah, A.A. Balakit, H.I. Salman, A.A. Abdulridha, and Y. Sert, “New Heterocyclic Compound as Carbon Steel Corrosion Inhibitor in 1 M H2SO4, High Efficiency at Low Concentration: Experimental and Theoretical Studies,” Journal of Adhesion Science and Technology 37 (2022): 1–23.
   Web of Science ®Google Scholar
• A.A. Abdulridha, M.A. Albo Hay Allah, S.Q. Makki, Y. Sert, H.E. Salman, and A.A. Balakit, “Corrosion Inhibition of Carbon Steel in 1 M H2SO4 Using New Azo Schiff Compound: Electrochemical, Gravimetric, Adsorption, Surface and DFT Studies,” Journal of Molecular Liquids 315 (2020): 113690.
   Web of Science ®Google Scholar
• A.A. Balakit, S.Q. Makki, Y. Sert, F. Ucun, M.B. Alshammari, P. Thordarson, and G.A. El-Hiti, “Synthesis, Spectrophotometric and DFT Studies of New Triazole Schiff Bases as Selective Naked-Eye Sensors for Acetate Anion,” Supramolecular Chemistry 32, no. 10 (2020): 519–26.
   Web of Science ®Google Scholar
• A. Zochedh, M. Priya, C. Chakaravarthy, A.B. Sultan, and T. Kathiresan, “Experimental and Computational Evaluation of Syringic Acid–Structural, Spectroscopic, Biological Activity and Docking Simulation,” Polycyclic Aromatic Compounds 42 (2022): 1–33.
   Web of Science ®Google Scholar
• R. Sharmili Banu, K. I. Mohana Priya, and A. S. Azar Zochedh, “Identification of Novel Bioactive Compounds from Banana Fruit (Musa Sapientum) as Antidepressant in Pregnant Women: molecular Docking, Physiochemical and ADMET Evaluation,” AJBGE 55, no. 1 (2022): 9–24.
   Google Scholar
• M. Gümüş, Ş.N. Babacan, Y. Demir, Y. Sert, İ. Koca, and İ. Gülçin, “Discovery of Sulfadrug–Pyrrole Conjugates as Carbonic Anhydrase and Acetylcholinesterase Inhibitors,” Archiv Der Pharmazie 355, no. 1 (2022): 2100242.
   PubMed Web of Science ®Google Scholar
• Frish, M. J., et al. "Gaussian 09, revision A. 02." (Wallingford, CT: Gaussian Inc, 2009).
   Google Scholar
• O. Trott and A.J. Olson, “AutoDock Vina: improving the Speed and Accuracy of Docking with a New Scoring Function, Efficient Optimization, and Multithreading,” Journal of Computational Chemistry 31, no. 2 (2010): 455–61.
   PubMed Web of Science ®Google Scholar
• W. Tian, C. Chen, X. Lei, J. Zhao, and J. Liang, “CASTp 3.0: computed Atlas of Surface Topography of Proteins,” Nucleic Acids Research 46, no. W1 (2018): W363–W367.
   PubMed Web of Science ®Google Scholar
• A. Zochedh, A. Shunmuganarayanan, and A. Bahadur Sultan, “Conformational Fidelity and Hydrogen Bond Associability of L-Histidine with Sulfamate Anion Studied through XRD, Quantum Chemical, Spectroscopic and Molecular Docking Simulation as a Cdk-4 Inhibitor against Retinoblastoma,” Journal of Molecular Structure 1274 (2023): 134402.
   Web of Science ®Google Scholar
• M. Priya, A. Zochedh, K. Arumugam, and A.B. Sultan, “Quantum Chemical Investigation, Drug-Likeness and Molecular Docking Studies on Galangin as Alpha-Synuclein Regulator for the Treatment of Parkinson’s Disease,” Chemistry Africa 5 (2022): 1–23.
   Google Scholar
• A.A. Zochedh, S. Asath Bahadur, and T. Kathiresan, “Quantum Chemical and Molecular Docking Studies of Naringin: A Potent anti-Cancer Drug,” Journal of Cardiovascular Disease Research 12 (2021): 1140–8.
   Google Scholar
• L.M. Novena, S. Athimoolam, R. Anitha, and S.A. Bahadur, “Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Spectral and Quantum Chemical Studies of Pharmaceutical Cocrystals of a Bronchodilator Drug (Theophylline),” Journal of Molecular Structure 1249 (2022): 131585.
   Web of Science ®Google Scholar
• A. Zochedh, M. Priya, A. Shunmuganarayanan, K. Thandavarayan, and A.B. Sultan, “Investigation on Structural, Spectroscopic, DFT, Biological Activity and Molecular Docking Simulation of Essential Oil Gamma-Terpinene,” Journal of Molecular Structure 1268 (2022): 133651.
   Web of Science ®Google Scholar
• S. Thangarasu, A. Chitradevi, V. Siva, A. Shameem, A. Murugan, T.M. Viswanathan, S. Athimoolam, and S.A. Bahadur, “Structural, Spectroscopic, Cytotoxicity and Molecular Docking Studies of Charge Transfer Salt: 4-Aminiumantipyrine Salicylate,” Polycyclic Aromatic Compounds 42 (2022): 1–16.
   Web of Science ®Google Scholar
• R.S. Mulliken, “Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I,” The Journal of Chemical Physics 23, no. 10 (1955): 1833–40.
   Web of Science ®Google Scholar
• N. Dege, H. Gökce, O.E. Doğan, G. Alpaslan, T. Ağar, S. Muthu, and Y. Sert, “Quantum Computational, Spectroscopic Investigations on N-(2-((2-Chloro-4, 5-Dicyanophenyl) Amino) Ethyl)-4-Methylbenzenesulfonamide by DFT/TD-DFT with Different Solvents, Molecular Docking and Drug-Likeness Researches,” Colloids and Surfaces A: Physicochemical and Engineering Aspects 638 (2022): 128311.
   Web of Science ®Google Scholar
• D. Douche, Y. Sert, S.A. Brandán, A.A. Kawther, B. Bilmez, N, Dege, A.E. Louzi, K. Bougrin, K. Karrouchi, B. Himmi, et al, “5-((1H-Imidazol-1-yl) Methyl) Quinolin-8-ol as Potential Antiviral SARS-CoV-2 Candidate: Synthesis, Crystal Structure, Hirshfeld Surface Analysis, DFT and Molecular Docking Studies,” Journal of Molecular Structure 1232 (2021): 130005.
   PubMed Web of Science ®Google Scholar
• K. Chandran, D.I. Shane, A. Zochedh, A.B. Sultan, and T. Kathiresan, “Docking Simulation and ADMET Prediction Based Investigation on the Phytochemical Constituents of Noni (Morinda Citrifolia) Fruit as a Potential Anticancer Drug,” In Silico Pharmacology 10, no. 1 (2022): 14.
   PubMedGoogle Scholar