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Research Articles

Molecular docking, QSAR, pharmacophore modeling, and dynamics studies of some chromone derivatives for the discovery of anti-breast cancer agents against hormone-dependent breast cancer

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Pages 14757-14770 | Received 15 Nov 2022, Accepted 05 Mar 2023, Published online: 30 Mar 2023

References

  • Abdel-Rahman, A. H., Hammouda, M. A. A., & El-Desoky, S. I. (2005). Synthesis of some new azole, azepine, pyridine, and pyrimidine derivatives using 6-hydroxy-4H-4-oxo[1]-benzopyran-3-carboxaldehyde as a versatile starting material. Heteroatom Chemistry, 16(1), 20–27. https://doi.org/10.1002/hc.20048
  • Achutha, A. S., Pushpa, V. L., & Manoj, K. B. (2020). Comparative molecular docking studies of phytochemicals as Jak2 inhibitors using Autodock and ArgusLab. Materials Today: Proceedings, 41, 711–716. https://doi.org/10.1016/j.matpr.2020.05.661
  • Ashtekar, S. S., & Bhatia, N. M. (2022). Synthesis of benzopyrans and evaluation of cytotoxicity against ER-MCF-7 cell lines. Journal of Molecular Structure, 1268, 133687. https://doi.org/10.1016/j.molstruc.2022.133687
  • Ashtekar, S. S., Bhatia, N. M., & Bhatia, M. S. (2018a). Exploration of leads from natural domain targeting HER2 in breast cancer: An In-silico approach. International Journal of Peptide Research and Therapeutics, 25, 659–667. https://doi.org/10.1007/s10989-018-9712-y
  • Ashtekar, S. S., Bhatia, N. M., & Bhatia, M. S. (2018b). Development of leads targeting ER-α in breast cancer: An in silico exploration from natural domain. Steroids, 131, 14–22. https://doi.org/10.1016/j.steroids.2017.12.016
  • Bekker, H., Berendsen, H., Dijkstra, E. J., Achterop, S., Drunen, R., Van Der Spoel, D., Sijbers, A., Keegstra, H., Reitsma, B., Kenardus, M., Berendsen, H. J. C., Dijkstra, E., van Drunen, R., Bekker, H., Dijkstra, E., Vanderspoel, D., van der Spoel, D., & van der Spoel, D. R. (1993, January). Gromacs: A parallel computer for molecular dynamics simulations – ScienceOpen. Physics Computing, 252–256. https://www.scienceopen.com/document?vid=59290415-039c-4900-8e95-d649687a2473
  • Berendsen, H. J. C., van der Spoel, D., & van Drunen, R. (1995). GROMACS: A message-passing parallel molecular dynamics implementation. Computer Physics Communications, 91(1–3), 43–56. https://doi.org/10.1016/0010-4655(95)00042-E
  • Bray, F., Ferlay, J., Soerjomataram, I., Siegel, R. L., Torre, L. A., & Jemal, A. (2018). Global cancer statistics 2018: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries. CA: A Cancer Journal for Clinicians, 68(6), 394–424. https://doi.org/10.3322/caac.21492
  • Bueno Pérez, L., Li, J., Lantvit, D. D., Pan, L., Ninh, T. N., Chai, H. B., Soejarto, D. D., Swanson, S. M., Lucas, D. M., & Kinghorn, A. D. (2013). Bioactive constituents of indigofera spicata. Journal of Natural Products, 76(8), 1498–1504. https://doi.org/10.1021/np400567c
  • Chinthala, Y., Thakur, S., Tirunagari, S., Chinde, S., Domatti, A. K., Arigari, N. K., Srinivas, K. V. N. S., Alam, S., Jonnala, K. K., Khan, F., Tiwari, A., & Grover, P. (2015). Synthesis, docking and ADMET studies of novel chalcone triazoles for anti-cancer and anti-diabetic activity. European Journal of Medicinal Chemistry, 93, 564–573. https://doi.org/10.1016/j.ejmech.2015.02.027
  • Di Pierro, M., Elber, R., & Leimkuhler, B. (2015). A stochastic algorithm for the isobaric-isothermal ensemble with Ewald summations for all long range forces. Journal of Chemical Theory and Computation, 11(12), 5624–5637. https://doi.org/10.1021/acs.jctc.5b00648
  • Ganesan, A., Coote, M. L., & Barakat, K. (2017). Molecular dynamics-driven drug discovery: Leaping forward with confidence. Drug Discovery Today, 22(2), 249–269. https://doi.org/10.1016/j.drudis.2016.11.001
  • Hess, B., Bekker, H., Berendsen, H. J. C., & Fraaije, J. G. E. M. (1997). LINCS: A linear constraint solver for molecular simulations. Journal of Computational Chemistry, 18(12), 1463–1472. https://doi.org/10.1002/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H
  • Kant, K., Rawat, R., Bhati, V., Bhosale, S., Sharma, D., Banerjee, S., & Kumar, A. (2021). Computational identification of natural product leads that inhibit mast cell chymase: An exclusive plausible treatment for Japanese encephalitis. Journal of Biomolecular Structure & Dynamics, 39(4), 1203–1212. https://doi.org/10.1080/07391102.2020.1726820
  • Mahapatra, D. K., Bharti, S. K., & Asati, V. (2015). Anti-cancer chalcones: Structural and molecular target perspectives. European Journal of Medicinal Chemistry, 98, 69–114. https://doi.org/10.1016/j.ejmech.2015.05.004
  • Mali, S. N., & Pandey, A. (2022). Balanced QSAR and molecular modeling to identify structural requirements of imidazopyridine analogues as anti-infective agents against trypanosomiases. Journal of Computational Biophysics and Chemistry, 21(1), 83–114. https://doi.org/10.1142/S2737416521410015
  • Mali, S. N., Pandey, A., Bhandare, R. R., & Shaik, A. B. (2022). Identification of hydantoin based decaprenylphosphoryl-β-d-ribose oxidase (DprE1) inhibitors as antimycobacterial agents using computational tools. Scientific Reports, 12(1), 21. https://doi.org/10.1038/s41598-022-20325-1
  • Mark, P., & Nilsson, L. (2001). Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K. Journal of Physical Chemistry A, 105(43), 9954–9960. https://doi.org/10.1021/jp003020w
  • Palanivel, S., Murugesan, A., Yli-Harja, O., & Kandhavelu, M. (2020). Anticancer activity of THMPP: Downregulation of PI3K/S6K1 in breast cancer cell line. Saudi Pharmaceutical Journal: SPJ, 28(4), 495–503. https://doi.org/10.1016/j.jsps.2020.02.015
  • Rawat, R., & Verma, S. M. (2020). An exclusive computational insight toward molecular mechanism of MMV007571, a multitarget inhibitor of Plasmodium falciparum. Journal of Biomolecular Structure & Dynamics, 38(18), 5362–5373. https://doi.org/10.1080/07391102.2019.1700165
  • RCSB. (n.d.). https://www.rcsb.org.
  • Roy, R., Rakshit, S., Bhowmik, T., Khan, S., Ghatak, A., & Bhar, S. (2014). Substituted 3-E-styryl-2H-chromenes and 3-E-styryl-2 H-thiochromenes: Synthesis, photophysical studies, anticancer activity, and exploration to tricyclic benzopyran skeleton. The Journal of Organic Chemistry, 79(14), 6603–6614. https://doi.org/10.1021/jo5011125
  • Salehi, B., Quispe, C., Chamkhi, I., El Omari, N., Balahbib, A., Sharifi-Rad, J., Bouyahya, A., Akram, M., Iqbal, M., Docea, A. O., Caruntu, C., Leyva-Gómez, G., Dey, A., Martorell, M., Calina, D., López, V., & Les, F. (2021). Pharmacological properties of chalcones: A review of preclinical including molecular mechanisms and clinical evidence. Frontiers in Pharmacology, 11(January), 592654. https://doi.org/10.3389/fphar.2020.592654
  • Schmid, N., Eichenberger, A. P., Choutko, A., Riniker, S., Winger, M., Mark, A. E., & Van Gunsteren, W. F. (2011). Definition and testing of the GROMOS force-field versions 54A7 and 54B7. European Biophysics Journal : EBJ, 40(7), 843–856. https://doi.org/10.1007/s00249-011-0700-9
  • Shankar, M. S. S., Reddy, R. B., & Ll, G. V. P. C. M. O. U. (1989, January). Synthesis of a new series of chromonyl chalcones, 30–31.
  • Specification EP. (2009). Ep 1 563 077 b1 (12). 1(19), 1–45.
  • van Aalten, D. M., Bywater, R., Findlay, J. B., Hendlich, M., Hooft, R. W., & Vriend, G. (1996). PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules. Journal of Computer-Aided Molecular Design, 10(3), 255–262. https://doi.org/10.1007/BF00355047
  • Van Gunsteren, W. F., & Berendsen, H. J. C. (1988). A leap-frog algorithm for stochastic dynamics. Molecular Simulation, 1(3), 173–185. https://doi.org/10.1080/08927028808080941
  • Vaught, A. (1996). Graphing with Gnuplot and Xmgr. Linux Journal. www.linuxjournal.com/article/1218
  • Venkatesan, P., & Maruthavanan, T. (2012). Piperidine-mediated synthesis of thiazolyl chalcones and their derivatives as potent antimicrobial agents. Natural Product Research, 26(3), 223–234. https://doi.org/10.1080/14786419.2010.536161
  • VLife Sciences, P. (2022). No Title (4.6). VLife sciences and Technologies, Pune (India). https://www.vlifesciences.com/
  • Xiu, C., Hua, Z., Xiao, B. S., Tang, W. J., Zhou, H. P., & Liu, X. H. (2017). Novel benzopyran derivatives and their therapeutic applications: A patent review (2009–2016). Expert Opinion on Therapeutic Patents, 27(9), 1031–1045. https://doi.org/10.1080/13543776.2017.1338687

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