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Research Articles

Revealing the interaction modes of 5-HT2A receptor antagonists and the Structure-Based virtual screening from FDA and TCMNP database

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Pages 3681-3692 | Received 09 Mar 2020, Accepted 09 May 2020, Published online: 22 May 2020

Reference

  • Adams, D. R., & Duncton, M. A. J. (2001). Efficient synthesis of the 5-Ht2c receptor agonist, org 37684. Synthetic Communications, 31(13), 2029–2036. https://doi.org/10.1081/SCC-100104420
  • Banks, J. L., Beard, H. S., Cao, Y., Cho, A. E., Damm, W., Farid, R., Felts, A. K., Halgren, T. A., Mainz, D. T., Maple, J. R., Murphy, R., Philipp, D. M., Repasky, M. P., Zhang, L. Y., Berne, B. J., Friesner, R. A., Gallicchio, E., & Levy, R. M. (2005). Integrated modeling program, applied chemical theory (IMPACT). Journal of Computational Chemistry, 26(16), 1752–1780. https://doi.org/10.1002/jcc.20292
  • Becamel, C., Berthoux, C., Barre, A., & Marin, P. (2017). Growing evidence for heterogeneous synaptic localization of 5-HT2A receptors. ACS Chemical Neuroscience, 8(5), 897–899. https://doi.org/10.1021/acschemneuro.6b00409
  • Bécamel, C., Gavarini, S., Chanrion, B., Alonso, G., Galéotti, N., Dumuis, A., Bockaert, J., & Marin, P. (2004). The serotonin 5-HT2A and 5-HT2C receptors interact with specific sets of PDZ proteins. The Journal of Biological Chemistry, 279(19), 20257–20266. https://doi.org/10.1074/jbc.M312106200
  • Bielenica, A., Kędzierska, E., Koliński, M., Kmiecik, S., Koliński, A., Fiorino, F., Severino, B., Magli, E., Corvino, A., Rossi, I., Massarelli, P., Kozioł, A. E., Sawczenko, A., & Struga, M. (2016). 5-HT2 receptor affinity, docking studies and pharmacological evaluation of a series of 1,3-disubstituted thiourea derivatives. European Journal of Medicinal Chemistry, 116, 173–186. https://doi.org/10.1016/j.ejmech.2016.03.073
  • Bowers, K. J., Chow, E., Xu, H., Dror, R. O., Eastwood, M. P., Gregersen, B. A., Klepeis, J. L., Kolossvary, I., Moraes, M. A., Sacerdoti, F. D., Salmon, J. K., Shan, Y., & Shaw, D. E. (2006). Scalable algorithms for molecular dynamics simulations on commodity clusters [Paper presentation]. SC 2006 Conference, Proceedings of the ACM/IEEE, (pp. 43–43).
  • Daina, A., Michielin, O., & Zoete, V. (2017). SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports, 7, 42717. https://doi.org/10.1038/srep42717
  • Fouquet, G., Coman, T., Hermine, O., & Cote, F. (2019). Serotonin, hematopoiesis and stem cells. Pharmacological Research, 140, 67–74. https://doi.org/10.1016/j.phrs.2018.08.005
  • Gaillard, T., & Simonson, T. (2014). Pairwise decomposition of an MMGBSA energy function for computational protein design. Journal of Computational Chemistry, 35(18), 1371–1387. https://doi.org/10.1002/jcc.23637
  • Gandhimathi, A., & Sowdhamini, R. (2016). Molecular modelling of human 5-hydroxytryptamine receptor (5-HT2A) and virtual screening studies towards the identification of agonist and antagonist molecules. Journal of Biomolecular Structure & Dynamics, 34(5), 952–970. https://doi.org/10.1080/07391102.2015.1062802
  • Halgren, T. A., Murphy, R. B., Friesner, R. A., Beard, H. S., Frye, L. L., Pollard, W. T., & Banks, J. L. (2004). Glide: A new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening. Journal of Medicinal Chemistry, 47(7), 1750–1759. https://doi.org/10.1021/jm030644s
  • Horacek, J., Bubenikova-Valesova, V., Kopecek, M., Palenicek, T., Dockery, C., Mohr, P., & Hoschl, C. (2006). Mechanism of action of atypical antipsychotic drugs and the neurobiology of schizophrenia. CNS Drugs, 20(5), 389–409. https://doi.org/10.2165/00023210-200620050-00004
  • Kimura, K. T., Asada, H., Inoue, A., Kadji, F. M. N., Im, D., Mori, C., Arakawa, T., Hirata, K., Nomura, Y., Nomura, N., Aoki, J., Iwata, S., & Shimamura, T. (2019). Structures of the 5-HT2A receptor in complex with the antipsychotics risperidone and zotepine. Nature Structural & Molecular Biology, 26(2), 121–128. https://doi.org/10.1038/s41594-018-0180-z
  • Lopez-Gimenez, J. F., & Gonzalez-Maeso, J. (2018). Hallucinogens and serotonin 5-HT2A receptor-mediated signaling pathways. Current Topics in Behavioral Neurosciences, 36, 45–73. https://doi.org/10.1007/7854_2017_478
  • Marston, O. J., Garfield, A. S., & Heisler, L. K. (2011). Role of central serotonin and melanocortin systems in the control of energy balance. European Journal of Pharmacology, 660(1), 70–79. https://doi.org/10.1016/j.ejphar.2010.12.024
  • Mestre, T. A., Zurowski, M., & Fox, S. H. (2013). 5-Hydroxytryptamine 2A receptor antagonists as potential treatment for psychiatric disorders. Expert Opinion on Investigational Drugs, 22(4), 411–421. https://doi.org/10.1517/13543784.2013.769957
  • Palacios, J. M. (2016). Serotonin receptors in brain revisited. Brain Research, 1645, 46–49. https://doi.org/10.1016/j.brainres.2015.12.042
  • Pires, D. E., Blundell, T. L., & Ascher, D. B. (2015). pkCSM: Predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures. Journal of Medicinal Chemistry, 58(9), 4066–4072. https://doi.org/10.1021/acs.jmedchem.5b00104
  • 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, 15(3), 1863–1874. https://doi.org/10.1021/acs.jctc.8b01026
  • Ru, J., Li, P., Wang, J., Zhou, W., Li, B., Huang, C., Li, P., Guo, Z., Tao, W., Yang, Y., Xu, X., Li, Y., Wang, Y., & Yang, L. (2014). TCMSP: A database of systems pharmacology for drug discovery from herbal medicines. Journal of Cheminformatics, 6, 13. https://doi.org/10.1186/1758-2946-6-13
  • Storer, R. I., Brennan, P. E., Brown, A. D., Bungay, P. J., Conlon, K. M., Corbett, M. S., DePianta, R. P., Fish, P. V., Heifetz, A., Ho, D. K. H., Jessiman, A. S., McMurray, G., de Oliveira, C. A. F., Roberts, L. R., Root, J. A., Shanmugasundaram, V., Shapiro, M. J., Skerten, M., Westbrook, D., … Wright, J. (2014). Multiparameter optimization in CNS drug discovery: Design of pyrimido[4,5-d]azepines as potent 5-hydroxytryptamine 2C (5-HT2C) receptor agonists with exquisite functional selectivity over 5-HT2A and 5-HT2B receptors. Journal of Medicinal Chemistry, 57(12), 5258–5269. https://doi.org/10.1021/jm5003292
  • Wang, J. Y., Jia, C. X., Lian, Y., Sun, S. H., Lyu, M., & Wu, A. (2015). Association of the HTR2A 102T/C polymorphism with attempted suicide: A meta-analysis. Psychiatric Genetics, 25(4), 168–177. https://doi.org/10.1097/ypg.0000000000000091
  • Wang, S., Che, T., Levit, A., Shoichet, B. K., Wacker, D., & Roth, B. L. (2018). Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone. Nature, 555(7695), 269–273. https://doi.org/10.1038/nature25758
  • Wolber, G., & Langer, T. (2005). LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. Journal of Chemical Information and Modeling, 45(1), 160–169. https://doi.org/10.1021/ci049885e
  • Zhang, C., Li, Q., Meng, L., & Ren, Y. (2020). Design of novel dopamine D2 and serotonin 5-HT2A receptors dual antagonists toward schizophrenia: An integrated study with QSAR, molecular docking, virtual screening and molecular dynamics simulations. Journal of Biomolecular Structure & Dynamics, 38(3), 860–885. https://doi.org/10.1080/07391102.2019.1590244

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