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Research Articles

In silico structure prediction, molecular docking and dynamic simulation studies on G Protein-Coupled Receptor 116: a novel insight into breast cancer therapy

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Pages 4807-4815 | Received 10 May 2020, Accepted 04 Jun 2020, Published online: 25 Jun 2020

References

  • Ahmad, R., Wojciech, S., & Jockers, R. (2015). Hunting for the function of orphan GPCRs – Beyond the search for the endogenous ligand. British Journal of Pharmacology, 172(13), 3212–3228. https://doi.org/10.1111/bph.12942
  • Apweiler, R., Bairoch, A., Wu, C. H., Barker, W. C., Boeckmann, B., Ferro, S., Gasteiger, E., Huang, H., Lopez, R., Magrane, M., Martin, M. J., Natale, D. A., O'Donovan, C., Redaschi, N., & Yeh, L.-S L. (2004). UniProt: The universal protein knowledgebase. Nucleic Acids Research, 32(Database issue), D115–D119. https://doi.org/10.1093/nar/gkh131
  • Ataollahi, M. R., Sharifi, J., Paknahad, M. R., & Paknahad, A. (2015). Breast cancer and associated factors: A review. Journal of Medicine and Life, 8(Spec Iss 4), 6–11.
  • Aust, G., Zhu, D., Van Meir, E. G., & Xu, L. (2016). Adhesion GPCRs in tumorigenesis. In Adhesion G Protein-coupled Receptors (pp. 369–396). Springer.
  • Cardama, G. A., González, N., Maggio, J., Menna, P. L., & Gomez, D. E. (2017). Rho GTPases as therapeutic targets in cancer (Review). International Journal of Oncology, 51(4), 1025–1034. https://doi.org/10.3892/ijo.2017.4093
  • Dhanaraj, P., Devadas, A., & Muthiah, I. (2018). A comparative meta-genomic analysis of HPV strains: A step towards the design, synthesis and characterization of noval quenazoline derivative for antiviral activity. Computational Biology and Chemistry, 73, 213–220. https://doi.org/10.1016/j.compbiolchem.2018.02.009
  • Dong, D. D., Zhou, H., & Li, G. (2016). GPR78 promotes lung cancer cell migration and metastasis by activation of Gαq-Rho GTPase pathway. BMB Reports, 49(11), 623–628.
  • Engelhardt, B., & Ransohoff, R. M. (2012). Capture, crawl, cross: The T cell code to breach the blood–brain barriers. Trends in Immunology, 33(12), 579–589. https://doi.org/10.1016/j.it.2012.07.004
  • Friesner, R. A., Banks, J. L., Murphy, R. B., Halgren, T. A., Klicic, J. J., Mainz, D. T., Repasky, M. P., Knoll, E. H., Shelley, M., Perry, J. K., Shaw, D. E., Francis, P., & Shenkin, P. S. (2004). Glide: A new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy. Journal of Medicinal Chemistry, 47(7), 1739–1749. https://doi.org/10.1021/jm0306430
  • Friesner, R. A., Murphy, R. B., Repasky, M. P., Frye, L. L., Greenwood, J. R., Halgren, T. A., Sanschagrin, P. C., & Mainz, D. T. (2006). Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein–ligand complexes. Journal of Medicinal Chemistry, 49(21), 6177–6196. https://doi.org/10.1021/jm051256o
  • Ganapathiraju, M., Balakrishnan, N., Reddy, R., & Klein-Seetharaman, J. (2008). Transmembrane helix prediction using amino acid property features and latent semantic analysis. BMC Bioinformatics, 9(S1), S4. https://doi.org/10.1186/1471-2105-9-S1-S4
  • Ghanemi, A. (2015). Targeting G protein coupled receptor-related pathways as emerging molecular therapies. Saudi Pharmaceutical Journal: SPJ: The Official Publication of the Saudi Pharmaceutical Society, 23(2), 115–129. https://doi.org/10.1016/j.jsps.2013.07.007
  • Gupte, J., Swaminath, G., Danao, J., Tian, H., Li, Y., & Wu, X. (2012). Signaling property study of adhesion G-protein-coupled receptors . FEBS Letters, 586(8), 1214–1219. https://doi.org/10.1016/j.febslet.2012.03.014
  • Gutierrez, A. N., & McDonald, P. H. (2018). GPCRs: Emerging anti-cancer drug targets. Cellular Signalling, 41, 65–74. https://doi.org/10.1016/j.cellsig.2017.09.005
  • Huang, H., Zhang, G., Zhou, Y., Lin, C., Chen, S., Lin, Y., Mai, S., & Huang, Z. (2018). Reverse screening methods to search for the protein targets of chemopreventive compounds. Frontiers in Chemistry, 6, 138. https://doi.org/10.3389/fchem.2018.00138
  • Insel, P. A., Sriram, K., Wiley, S. Z., Wilderman, A., Katakia, T., McCann, T., Yokouchi, H., Zhang, L., Corriden, R., Liu, D., Feigin, M. E., French, R. P., Lowy, A. M., & Murray, F. (2018). GPCRomics: GPCR expression in cancer cells and tumors identifies new, potential biomarkers and therapeutic targets. Frontiers in Pharmacology, 9, 431. https://doi.org/10.3389/fphar.2018.00431
  • Lambert, A. W., Pattabiraman, D. R., & Weinberg, R. A. (2017). Emerging biological principles of metastasis. Cell, 168(4), 670–691. https://doi.org/10.1016/j.cell.2016.11.037
  • Lappano, R., & Maggiolini, M. (2012). GPCRs and cancer. Acta Pharmacologica Sinica, 33(3), 351–362. https://doi.org/10.1038/aps.2011.183
  • Lappano, R., Jacquot, Y., & Maggiolini, M. (2018). GPCR modulation in breast cancer. International Journal of Molecular Sciences, 19(12), 3840. https://doi.org/10.3390/ijms19123840
  • Laskowski, R. A., MacArthur, M. W., Moss, D. S., & Thornton, J. M. (1993). PROCHECK: A program to check the stereochemical quality of protein structures. Journal of Applied Crystallography, 26(2), 283–229. https://doi.org/10.1107/S0021889892009944
  • Lebert, J. M., Lester, R., Powell, E., Seal, M., & McCarthy, J. (2018). Advances in the systemic treatment of triple-negative breast cancer. Current Oncology (Toronto, Ont.), 25(Suppl 1), S142–S150. https://doi.org/10.3747/co.25.3954
  • Lehtinen, O., Kurasch, S., Krasheninnikov, A. V., & Kaiser, U. (2013). Atomic scale study of the life cycle of a dislocation in graphene from birth to annihilation. Nature Communications, 4(1), 1–7. https://doi.org/10.1038/ncomms3098
  • Lim, B., & Hortobagyi, G. N. (2016). Current challenges of metastatic breast cancer. Cancer Metastasis Reviews, 35(4), 495–514. https://doi.org/10.1007/s10555-016-9636-y
  • Nie, T., Hui, X., Gao, X., Li, K., Lin, W., Xiang, X., Ding, M., Kuang, Y., Xu, A., Fei, J., Wang, Z., & Wu, D. (2012). Adipose tissue deletion of Gpr116 impairs insulin sensitivity through modulation of adipose function. FEBS Letters, 586(20), 3618–3625. https://doi.org/10.1016/j.febslet.2012.08.006
  • Premnath, D., Enoch, I. V., Selvakumar, P. M., Indiraleka, M., & Vennila, J. J. (2017). Design, synthesis, spectral analysis, in vitro anticancer evaluation and molecular docking studies of some fluorescent 4-amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one, ampyrone derivatives. Interdisciplinary Sciences, Computational Life Sciences, 9(1), 130–139. https://doi.org/10.1007/s12539-015-0138-3
  • Premnath, D., Selvakumar, P. M., Ravichandiran, P., Selvan, G. T., Indiraleka, M., & Vennila, J. J. (2016). Synthesis and spectroscopic characterization of fluorescent 4-aminoantipyrine analogues: Molecular docking and in vitro cytotoxicity studies. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy, 153, 118–123. https://doi.org/10.1016/j.saa.2015.08.008
  • Purcell, R. H., & Hall, R. A. (2018). Adhesion G protein-coupled receptors as drug targets. Annual Review of Pharmacology and Toxicology, 58, 429–449. https://doi.org/10.1146/annurev-pharmtox-010617-052933
  • Redig, A. J., & McAllister, S. S. (2013). Breast cancer as a systemic disease: A view of metastasis. Journal of Internal Medicine, 274(2), 113–126. https://doi.org/10.1111/joim.12084
  • Repasky, M. P., Shelley, M., & Friesner, R. A. (2007). Flexible ligand docking with Glide. Current Protocols in Bioinformatics, 18(1), 8–12.
  • Scholz, N. (2018). Cancer cell mechanics: Adhesion G protein-coupled receptors in action? Frontiers in Oncology, 8, 59. https://doi.org/10.3389/fonc.2018.00059
  • Scully, O. J., Bay, B. H., Yip, G., & Yu, Y. (2012). Breast cancer metastasis. Cancer Genomics & Proteomics, 9(5), 311–320.
  • Singh, A., Nunes, J. J., & Ateeq, B. (2015). Role and therapeutic potential of G-protein coupled receptors in breast cancer progression and metastases. European Journal of Pharmacology, 763(Pt B), 178–183. https://doi.org/10.1016/j.ejphar.2015.05.011
  • Tang, X., Jin, R., Qu, G., Wang, X., Li, Z., Yuan, Z., Zhao, C., Siwko, S., Shi, T., Wang, P., Xiao, J., Liu, M., & Luo, J. (2013). GPR116, an adhesion G-protein-coupled receptor, promotes breast cancer metastasis via the Gαq-p63RhoGEF-Rho GTPase pathway . Cancer Research, 73(20), 6206–6218. https://doi.org/10.1158/0008-5472.CAN-13-1049
  • Tang, X. L., Wang, Y., Li, D. L., Luo, J., & Liu, M. Y. (2012). Orphan G protein-coupled receptors (GPCRs): Biological functions and potential drug targets. Acta Pharmacologica Sinica, 33(3), 363–371. https://doi.org/10.1038/aps.2011.210
  • Tusnady, G. E., & Simon, I. (2001). The HMMTOP transmembrane topology prediction server. Bioinformatics (Oxford, England), 17(9), 849–850. https://doi.org/10.1093/bioinformatics/17.9.849
  • Wahba, H. A., & El-Hadaad, H. A. (2015). Current approaches in treatment of triple-negative breast cancer. Cancer Biology & Medicine, 12(2), 106–116. https://doi.org/10.7497/j.issn.2095-3941.2015.0030
  • Yang, J., Yan, R., Roy, A., Xu, D., Poisson, J., & Zhang, Y. (2015). The I-TASSER Suite: Protein structure and function prediction. Nature Methods, 12(1), 7–8. https://doi.org/10.1038/nmeth.3213
  • Yang, M. Y., Hilton, M. B., Seaman, S., Haines, D. C., Nagashima, K., Burks, C. M., Tessarollo, L., Ivanova, P. T., Brown, H. A., Umstead, T. M., Floros, J., Chroneos, Z. C., & St Croix, B. (2013). Essential regulation of lung surfactant homeostasis by the orphan G protein-coupled receptor GPR116. Cell Reports, 3(5), 1457–1464. https://doi.org/10.1016/j.celrep.2013.04.019
  • Yewale, S. B., Ganorkar, S. B., Baheti, K. G., & Shelke, R. U. (2012). Novel 3-substituted-1-aryl-5-phenyl-6-anilinopyrazolo[3,4-d]pyrimidin-4-ones: Docking, synthesis and pharmacological evaluation as a potential anti-inflammatory agents . Bioorganic & Medicinal Chemistry Letters, 22(21), 6616–6620. https://doi.org/10.1016/j.bmcl.2012.08.119
  • Zhao, M., Ding, X. F., Shen, J. Y., Zhang, X. P., Ding, X. W., & Xu, B. (2017). Use of liposomal doxorubicin for adjuvant chemotherapy of breast cancer in clinical practice. Journal of Zhejiang University, Science B, 18(1), 15–26. https://doi.org/10.1631/jzus.B1600303
  • Zhou, W., Yan, H., & Hao, Q. (2012). Analysis of surface structures of hydrogen bonding in protein–ligand interactions using the alpha shape model. Chemical Physics Letters, 545, 125–131. https://doi.org/10.1016/j.cplett.2012.07.016

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