313
Views
4
CrossRef citations to date
0
Altmetric
Research Articles

Identification of HER2 inhibitors from curcumin derivatives using combination of in silico screening and molecular dynamics simulation

ORCID Icon, ORCID Icon, , , , , , & ORCID Icon show all
Pages 12328-12337 | Received 07 Oct 2022, Accepted 01 Jan 2023, Published online: 08 Feb 2023

References

  • Alameen, A. A., Abdalla, M., Alshibl, H. M., AlOthman, M. R., Alkhulaifi, M. M., Mirgany, T. O., & Elsayim, R. (2022). In-silico studies of glutathione peroxidase4 activators as candidate for multiple sclerosis management. Journal of Saudi Chemical Society, 26, 101554. https://doi.org/10.1016/j.jscs.2022.101554
  • Balasubramanian, R., Rolph, R., Morgan, C., & Hamed, H. (2019). Genetics of breast cancer: Management strategies and risk-reducing surgery. British Journal of Hospital Medicine (London, England: 2005), 80(12), 720–725. https://doi.org/10.12968/hmed.2019.80.12.720
  • Blackwell, K. L., Burstein, H. J., Storniolo, A. M., Rugo, H., Sledge, G., Koehler, M., Ellis, C., Casey, M., Vukelja, S., Bischoff, J., Baselga, J., & O'Shaughnessy, J. (2010). Randomized study of Lapatinib alone or in combination with trastuzumab-refractory metastatic breast cancer. Journal of Clinical Oncology: Official Journal of the American Society of Clinical Oncology, 28(7), 1124–1130. https://doi.org/10.1200/JCO.2008.21.4437
  • Bokemeyer, C., Van Cutsem, E., Rougier, P., Ciardiello, F., Heeger, S., Schlichting, M., Celik, I., & Kohne, C. H. (2012). Addition of cetuximab to chemotherapy as first-line treatment for KRAS wild-type metastatic colorectal cancer: Pooled analysis of the CRYSTAL and OPUS randomised clinical trials. European Journal of Cancer (Oxford, England: 1990), 48(10), 1466–1475.
  • Bray, F., McCarron, P., & Parkin, D. M. (2020). The changing global pattern of female breast cancer incidence and mortality. Breast Cancer Research, 6, 229–239.
  • Chan, A., Moy, B., Mansi, J., Ejlertsen, B., Holmes, F. A., Chia, S., Iwata, H., Gnant, M., Loibl, S., Barrios, C. H., Somali, I., Smichkoska, S., Martinez, N., Alonso, M. G., Link, J. S., Mayer, I. A., Cold, S., Murillo, S. M., Senecal, F., … Martin, M. (2021). Final efficacy results of neratinib in HER2-positive hormone receptor positive early-stage breast cancer from the phase III ExteNET trial. Clinical Breast Cancer, 21(1), 80–91.e7. https://doi.org/10.1016/j.clbc.2020.09.014
  • Cheng, F., Li, W., Zhou, Y., Shen, J., Wu, Z., Liu, G., Lee, P. W., & Tang, Y. (2012). admetSAR: A comprehensive source and free tool for assessment of chemical ADMET properties. Journal of Chemical Information and Modeling, 52(11), 3099–3099e3105.
  • Collett, G. P. & Campbell, F.C. (2004). Curcumin induces c-jun N-terminal kinase-dependent apoptosis in HCT116 human colon cancer cells. Carcinogenesis, 25(11), 2183–2189.
  • Danon, J. I., Reekie, T. A., & Kassiou, M. (2019). Challenges and opportunities in central nervous system drug discovery. Trends in Chemistry, 1(6), 612–624.
  • Doi, T., Takiuchi, H., Ohtsu, A., Fuse, N., Goto, M., Yoshida, M., Dote, N., Kuze, Y., Jinno, F., Fujimoto, M., Takubo, T., Nakayama, N., & Tsutsumi, R. (2012). Phase I first-in-human study of TAK-285, a novel investigational dual HER2/EGFR inhibitor, in cancer patients. British Journal of Cancer, 106(4), 666–672. https://doi.org/10.1038/bjc.2011.590
  • Godschalk, F., Genheden, S., Soderhjelm, P., & Ryde, U. (2013). Comparison of MM/GBSA calculations based on explicit and implicit solvent simulation. Physical Chemistry and Chemical Physics, 15, 7731–7739.
  • Gumber, K., Sidhu, A., & Sharma, V. K. (2018). Evaluation of nano-formulated heteroleptic metal complexes as potential antifungals against Fusarium oxysporum. Der Pharma Chemica, 10, 144–147.
  • Heer, E., Harper, A., Escandor, N., Sung, H., McCormack, V., & Fidler-Benaoudia, M. M. (2020). Global burden and trends in premenopausal and postmenopausal breast cancer: A population-based study. The Lancet. Global Health, 8(8), e1027–e1037. https://doi.org/10.1016/S2214-109X(20)30215-1
  • Hudis, C. A. (2007). Trastuzumab-mechanism of action and use in clinical practice. The New England Journal of Medicine, 357(1), 39–51. https://doi.org/10.1056/NEJMra043186
  • Jiang, Q. G., Li, T. Y., Liu, D. N., & Zhang, H. T. (2014). PI3K/Akt pathway involving into apoptosis and invasion in human colon cancer cells LoVo. Molecular Biology Reports, 41(5), 3359–3367.
  • Joko-Fru, W. Y., Jedy-Agba, E., & Korir, A. (2020). The evolving epidemic of breast cancer in sub-Sahara Africa: Results from the Africa cancer registry network. International Journal of Cancer, 147, 2131–2141.
  • Kagami, L. P., das Neves, G. M., Timmers, L. F. S. M., Caceres, R. A., & Eifler-Lima, V. L. (2020). Geo-measures: A PyMOL plugin for protein structure ensembles analysis. Computational Biology and Chemistry, 87, 1–19. https://doi.org/10.1016/j.compbiolchem.2020.107322
  • Kanwar, S. S., Yu, Y., Nautiyal, J., Patel, B. B., Padhye, S., Sarkar, F. H., & Majumdar, A. P. N. (2011). Difluorinatedcurcumin (CDF): A novel curcumin analog is a potent inhibitor of colon cancer stemlike cells. Pharmaceutical Research, 28(4), 827–838.
  • Krishnaamurti, U., & Silverman, J. (2014). Advances anatomic pathology: HER2 in breast cancer. A review and update. A review and update, 21(2), 100–107.
  • Kwon, S., Bae, H., Jo, J., & Yoon, S. (2019). Comprehensive ensemble in QSAR prediction for drug discovery. BMC Bioinformatics, 20(1), 521. https://doi.org/10.1186/s12859-019-3135-4
  • Lipinski, C. A., Lombardo, F., Dominy, B. W., & Feeney, P. J. (2001). Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Advanced Drug Delivery Reviews, 46(1–3), 3–26.
  • Lobanov, M. Y., Bogatyreva, N. S., & Galzitskaya, O. V. (2008). Radius of gyration as an indicator of protein structure compactness. Molecular Biology, 42, 623–628.
  • Mortelmans, K., & Zeiger, E. (2000). The Ames Salmonella/microsome mutagenicity assay. Mutation Research, 455(1–2), 29–60.
  • Omoboyowa, D A. (2022a). Exploring molecular docking with E-pharmacophore and QSAR models to predict potent inhibitors of 14- α-demethylase protease from Moringa spp. Pharmacological Research - Modern Chinese Medicine, 4, 100147.
  • Omoboyowa, D. A. (2022b). Virtual screening of phyto‑compounds from Blighia sapida as protein tyrosine phosphatase 1B inhibitor: A computational approach against diabetes. Chemistry Africa, 5, 1–11. https://doi.org/10.1007/s42250-022-00373-w
  • Omoboyowa, D. A., Iqbal, M. N., Balogun, T. A., Bodun, D. S., Fatoki, J. O., & Oyeneyin, O. E. (2022a). Inhibitory potential of phytochemicals from Chromolaena odorata L. against apoptosis signal-regulatory kinase 1: A computational model against colorectal cancer. Computational Toxicology, 23, 100235. https://doi.org/10.1016/j.comtox.2022.100235
  • Omoboyowa, D. A., Singh, G., Fatoki, J. O., & Oyeneyin, O. E. (2022b). Computational investigation of phytochemicals from Abrus precatorius seeds as modulators of peroxisome proliferator-activated receptor gamma (PPARγ). Journal of Biomolecular Structure and Dynamics, 40, 1–16. https://doi.org/10.1080/07391102.2022.2091657
  • Patwardhan, B., & Mashelkar, R. A. (2009). Traditional medicine inspired approaches to drug discovery can Ayurveda show the way forwards. Drug Discovery Today, 14(15–16), 804–811.
  • Piccart-Gebhart, M. J., Procter, M., Leyland-Jones, B., Goldhirsch, A., Untch, M., Smith, I., Gianni, L., Baselga, J., Bell, R., Jackisch, C., Cameron, D., Dowsett, M., Barrios, C. H., Steger, G., Huang, C.-S., Andersson, M., Inbar, M., Lichinitser, M., Láng, I., … Gelber, R. D. (2005). Trastuzumab after adjuvant chemotherapy in HER2-positive breast cancer. The New England Journal of Medicine, 353(16), 1659–1672. https://doi.org/10.1056/NEJMoa052306
  • Pohlmann, P., Mayer, I., & Mernaugh, R. (2009). Resistance to trastuzumab in breast cancer. Clinical Cancer Research: An Official Journal of the American Association for Cancer Research, 15(24), 7479–7491. https://doi.org/10.1158/1078-0432.CCR-09-0636
  • Rana, C., Piplani, H., Vaish, V., Nehru, B., & Sanyal, S. N. (2015). Downregulation of PI3-K/Akt/PTEN pathway and activation of mitochondrial intrinsic apoptosis by diclofenac and curcumin in colon cancer. Molecular and Cellular Biochemistry, 402(1–2), 225–241.
  • Roos, K., Wu, C., Damm, W., Reboul, M., Stevenson, J. M., Lu, C., Dahlgren, M. K., Mondal, S., Chen, W., Wang, L., Abel, R., Friesner, R. A., & Harder, E. D. (2019). OPLS3e: Extending force field coverage for drug-like small molecules. Journal of Chemical Theory and Computation, 12(3), 1863–1874. https://doi.org/10.1021/acs.jctc.8b01026
  • Sander, T. J. F., Von-Korff, M., & Rufener, C. (2005). Data warrior: An open-source program for chemistry aware data visualization and analysis. Journal of Chemical Information and Modeling, 55, 460–473. https://doi.org/10.1021/ci500588j
  • Scaltriti, M., & Baselga, J. (2006). The epidermal growth factor receptor pathway: A model for targeted therapy. Clinical Cancer Research: An Official Journal of the American Association for Cancer Research, 12(18), 5268–5272.
  • Schrodinger Release. (2017). 201 8-4 Schrodinger (p. n2017–1). LLC.
  • Slamon, D., Eiermann, W., Robert, N., Pienkowski, T., Martin, M., Press, M., Mackey, J., Glaspy, J., Chan, A., Pawlicki, M., Pinter, T., Valero, V., Liu, M.-C., Sauter, G., von Minckwitz, G., Visco, F., Bee, V., Buyse, M., Bendahmane, B., … Crown, J. (2011). Adjuvant trastuzumab in HER2-positive breast cancer. The New England Journal of Medicine, 365(14), 1273–1283. https://doi.org/10.1056/NEJMoa0910383
  • Sultana, S., Munir, N., Mahmood, Z., Riaz, M., Akram, M., Rebezov, M., Kuderinova, N., Moldabayeva, Z., Shariati, M. A., Rauf, A., & Rengasamy, K. R. R. (2021). Molecular targets for the management of cancer using Curcuma longa Linn. phytoconstituents: A review. Biomedicine & Pharmacotherapy = Biomedecine & Pharmacotherapie, 135, 111078.
  • Sun, Y., Liu, L., Wang, Y., He, A., Hu, H., Zhang, J., Han, M., & Huang, Y. (2019). Curcumin inhibits the proliferation and invasion of MG-63 cells through inactivation of the p-JAK2/p-STAT3 pathway. OncoTargets and Therapy, 12, 2011–2021.
  • Swain, S. M., Baselga, J., Kim, S.-B., Ro, J., Semiglazov, V., Campone, M., Ciruelos, E., Ferrero, J.-M., Schneeweiss, A., Heeson, S., Clark, E., Ross, G., Benyunes, M. C., & Cort Es, J. (2015). Pertuzumab, trastuzumab, and docetaxel in HER2-positive metastatic breast cancer. The New England Journal of Medicine, 372(8), 724–734.
  • Tai, W., Mahato, R., & Cheng, K. (2010). The role of HER2 in cancer therapy and targeted drug delivery. Journal of Controlled Release: Official Journal of the Controlled Release Society, 146(3), 264–275. https://doi.org/10.1016/j.jconrel.2010.04.009
  • Thomas, F. (2000). PDR for herbal medicine (pp. 775–776). Medical Economics Company.
  • Walum, E. (1998). Acute oral toxicity. Environmental Health Perspectives, 106(Suppl. 2), 497–503.
  • Wang, E., Sun, H., Wang, J., Wang, Z., Liu, H., Zhang, J. Z., & Hou, T. (2019). End-point binding free energy calculation with MM/PBSA and MM/GBSA: Strategies and applications in drug design. Chemical Reviews, 119(16), 9478–9508. https://doi.org/10.1021/acs.chemrev.9b00055
  • Wu, P., Nielsen, T. E., & Clausen, M. H. (2015). FDA-approved small-molecule kinase inhibitors. Trends in Pharmacological Sciences, 36(7), 422–439. https://doi.org/10.1016/j.tips.2015.04.005
  • Xu, Z., Zhang, Y., Li, N., Liu, P., Gao, L., Gao, X., & Tie, X. (2017). Efficacy and safety of lapatinib and trastuzumab for HER2-positive breast cancer: A systematic review and meta-analysis of randomised controlled trials. BMJ Open, 7(3), e013053. https://doi.org/10.1136/bmjopen-2016-013053
  • Yang, S. (2010). Pharmacophore modeling and applications in drug discovery: Challenges and recent advances. Drug Discovery Today, 15(11–12), 444–450. https://doi.org/10.1016/j.drudis.2010.03.013
  • Zhou, Y., Sun, Y., Hou, W., Ma, L., Tao, Y., Li, D., Xu, C., Bao, J., & Fan, W. (2020). The JAK2/STAT3 pathway inhibitor, AG490, suppresses the abnormal behavior of keloid fibroblasts in vitro. International Journal of Molecular Medicine, 46(1), 191–200. https://doi.org/10.3892/ijmm.2020.4592

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.