[1] Fang, L., Lerner, S. (2020). Coronavirus treatment developed by Gilead Sciences granted “rare disease” status, potentially limiting affordability. The Intercept. March 24, 3:03 a.m. https://theintercept.com/2020/ 03/23/gilead-sciences-coronavirus-treatment-orphan-drug-status.
[2] Hoft, J. (2020). Video: Coronavirus Treatment: New York Doctor Vladimir Zelenko finds 100% success rate in 350 patients using hydroxychloroquine with zinc. Region: USA. Theme: Science and Medicine. Global Research, March 24. Gateway Pundit 23 March 2020. https://www.globalresearch.ca/video-ny-doctor-vladimir-zelenko-finds-100-successrate-350 -patients-using-hydroxychloroquine-zinc/5707381.
[3] Hunt, J. (2020). Japan is racing to test a drug to treat COVID-19. Jamalis, J., Yusof, F. S. M., Chander, S., Wahab, R. A., P. Bhagwat, D., Sankaranarayanan, M., Almalki, F., & Ben Hadda, T. (2020). Psoralen derivatives: Recent advances of synthetic strategy and pharmacological properties. Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry, 19(3), 222–239.
https://doi.org/10.2174/1871523018666190625170802
[4] Furuta Y, Takahashi K, Shiraki K, et al. T-705 (Favipiravir) and related compounds: novel broad spectrum inhibitors of RNA viral infections. Antiviral Res. 2009;82:95–102.
[5] Furuta Y, Gowen BB, Takahashi K, et al. Favipiravir (T-705) a novel viral RNA polymerase
inhibitor. Antiviral Res. 2013;100:446–54.
[6] Rhyman, L., Tursun, M., Abdallah, H. H., Choong, Y. S., Parlak, C., Kharkar, P., Ramasami, P. Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus. Physical Sciences Reviews [Online] 2018, 3. DOI: 10.1515/psr-2017-0198
[7] Wang, H.; Bisoyi, H.K.H.; Urbas, A.M.; Bunning, T.J.; Li, Q. Halogen Bond: An Emerging Supramolecular Tool in the Design of Functional Mesomorphic Materials. Chem. Eur. J. 2019, 25, 1369–1378.
[8] Mendez, L.; Henriquez, G.; Sirimulla, S.; Narayan, M. Looking Back, Looking Forward at Halogen Bonding in Drug Discovery. Molecules 2017, 22, 1397.
[9] Hernandes MZ, Cavalcanti SM, Moreira DR, et al. Halogen atoms in the modern medicinal
chemistry: hints for the drug design. Curr Drug Targets. 2010;11:303–14.
[10] Scholfield, M.R.; Vander Zanden, V.M.; Carter, M.; Ho, P.S. Halogen Bonding (X-Bonding): A Biological Perspective. Protein Sci. 2013, 22, 139–152.
[11] Celaya, C.A., Hernandez-Ayala, L.F., Buendía Zamudio, F., Vargas, J.A., Reina, M., 2021. Adsorption of melphalan anticancer drug on C24, B12N12, B12C6N6, B6C12N12 and B6C6N12 nanocages: a comparative DFT study. J. Mol. Liq. 329, 115528.
[12] Kadda Hachem, Maria Jade Catalan Opulencia, Walid Kamal Abdelbasset, Andrey Sevbitov, Oleg R. Kuzichkin, Abdullah Mohamed, Sahar Moazen Rad, Aref Salehi, Jupinder Kaur, Ravinder Kumar, Andrew Ng Kay Lup, Ali Arian Nia, Anti-inflammatory effect of functionalized sulfasalazine boron nitride nanocages on cardiovascular disease and breast cancer: An in-silico simulation, Journal of Molecular Liquids, Volume 356, 2022, 119030, ISSN 0167-7322.
[13] Weng, Q., Wang, X., Wang, X., Bando, Y., & Golberg, D. (2016). Functionalized hexagonal boron nitride nanomaterials: Emerging properties and applications. Chemical Society Reviews, 45(14), 3989–4012.
[14] Jensen, F., & Toftlund, H. (1993). Structure and stability of C24 and B12N12 isomers. Chemical Physics Letters, 201(1–4), 89–96. https://doi.org/10. 1016/0009-2614(93)85039-Q.
[15] Pokropivny, A. V. (2006). Structure of the boron nitride E-phase: Diamond lattice of B12N12 fullerenes. Diamond and Related Materials, 15(9), 1492–1495.
https://doi.org/10.1016/j.diamond.2005.11.003.
[16] D. 01, M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski, D.J. Fox, Gaussian 09, Revision, Gaussian, Inc., Wallingford CT, 2009.
[17] Ernzerhof M, Scuseria GE. Assessment of the Perdew-BurkeErnzerhof exchange correlation functional. J Chem Phys 1999; 110:5029e36.
[18] Adamo C, Barone V. Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys 1999; 110:6158e70.
[19] S.F. Boys, F. Bernardi, The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors, Mol. Phys. 19 (4) (1970) 553–566.
[20] G. Scalmani, M.J. Frisch, Continuous surface charge polarizable continuum models of solvation. I. General formalism, J. Chem. Phys. 132 (2010) 114110
[21] Karelson M., Lobanov V.S., Katritzky A.R. Quantum-chemical descriptors in QSAR/QSPR studies, Chem. Rev., 96 (3) (1996), pp. 1027-1044, 10.1021/cr950202r.
[22] R.F.W. Bader, Atoms in molecules, Acc. Chem. Res. 18 (1) (1985) 9–15.
[23] R.F.W. Bader, A quantum theory of molecular structure and its applications, Chem. Rev. 91 (5) (1991) 893–928.
[24] G.M. Morris, R. Huey, W. Lindstrom, M.F. Sanner, R.K. Belew, D.S. Goodsell, A.J. Olson, AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility, J. Comput. Chem. 30 (16) (2009) 2785–2791.
[25] A Khalili, MT Baei, S Hossein Hosseini Ghaboos, Improvement of antioxidative activity of apigenin by B12N12 nanocluster: Antioxidative mechanism analysis, Chemistry select, 2020, 5(6) 1829-1836.
[26] Lien EJ, Guo Z-R, Li R-L, et al. Use of dipole moment as a parameter in drug-receptor interactionand quantitative structure-activity relationship studies. J Pharm Sci. 1982; 71:641–55.
[27] Li Zhang, Xin Cheng, Xiang-Hui Li, Jing-Hua Chen, Wei-Ming Sun, A DFT study on the adsorption behavior of antiviral Favipiravir drug on BnNn (n = 12, 16, 20, and 24) clusters: The size effect, Journal of Molecular Liquids, Volume 360, 2022, 119388.
[28] F. Safdari, H. Raissi, M. Shahabi, M. Zaboli, DFT calculations and molecular dynamics simulation study on the adsorption of 5-fluorouracil anticancer drug on graphene oxide nanosheet as a drug delivery vehicle, J. Inorg. Organomet. Polym. 27 (3) (2017) 805–817.
[29] Zhang L, Qi ZD, Ye YL, Li XH, Chen JH, Sun W-M (2021) DFT study on the adsorption of 5-fuorouracil on B40, B39M, and M@B40 (M = Mg, Al, Si, Mn, Cu, Zn), RSC Advances, 11, 39508–39517.
[30] J.J. Irwin, et al., Automated docking screens: a feasibility study, J. Med. Chem.52 (Sep. (18)) (2009) 5712–5720, doi:10.1021/jm9006966.
[31] Hagar M, Ahmed HA, Aljohani G, Alhaddad OA. Investigation of Some Antiviral N-Heterocycles as COVID 19 Drug: Molecular Docking and DFT Calculations. International Journal of Molecular Sciences. 2020; 21(11):3922. https://doi.org/10.3390/ijms21113922.