A large-scale computational screen identifies strong potential inhibitors for disrupting SARS-CoV-2 S-protein and human ACE2 interaction

References

• Adkins, J. C., & Brogden, R. N. (1998). Zafirlukast: A review of its pharmacology and therapeutic potential in the management of asthma. Drugs, 55(1), 121–144. https://doi.org/10.2165/00003495-199855010-00008
   PubMed Web of Science ®Google Scholar
• Asselah, T., Kowdley, K. V., Zadeikis, N., Wang, S., Hassanein, T., Horsmans, Y., Colombo, M., Calinas, F., Aguilar, H., De Ledinghen, V., Mantry, P. S., Hezode, C., Marinho, R. T., Agarwal, K., Nevens, F., Elkhashab, M., Kort, J., Liu, R., Ng, T. I., … Mensa, F. J. (2018). Efficacy of glecaprevir/pibrentasvir for 8 or 12 weeks in patients with hepatitis C virus genotype 2, 4, 5, or 6 infection without cirrhosis. Clinical Gastroenterology and Hepatology, 16(3), 417–426.
   Google Scholar
• Baker, N. A., Sept, D., Joseph, S., Holst, M. J., & McCammon, J. A. (2001). Electrostatics of nanosystems: Application to microtubules and the ribosome. Proceedings of the National Academy of Sciences of the United States of America, 98(18), 10037–10041. https://doi.org/10.1073/pnas.181342398
   PubMed Web of Science ®Google Scholar
• Biovia, D. (2017). Discovery studio modeling environment. Dassault Syste’mes.
   Google Scholar
• Bonaventura, A., & Montecucco, F. (2016). Sofosbuvir/velpatasvir: A promising combination. World Journal of Hepatol, 8(19), 785–789.
   Google Scholar
• Bunn, A. G. (2008). A dendrochronology program library in R (dplR). Dendrochronologia, 26(2), 115–124. https://doi.org/10.1016/j.dendro.2008.01.002
   Web of Science ®Google Scholar
• Chan, F.-W., Yuan, S., Kok, K.-H., To, K.-W., Chu, H., Yang, J., Xing, F., Liu, J., Yip, C.-Y., Poon, W.-S., Tsoi, H.-W., Lo, K.-F., Chan, K.-H., Poon, K.-M., Chan, W.-M., Ip, J. D., Cai, J.-P., Cheng, C.-C., Chen, H., Hui, K.-M., & Yuen, K.-Y. (2020). A familial cluster of pneumonia associated with the 2019 novel coronavirus indicating person-to-person transmission: a study of a family cluster. The Lancet, 395(10223), 514–523. https://doi.org/10.1016/S0140-6736(20)30154-9
   PubMed Web of Science ®Google Scholar
• Cheng, H., Fang, Z., Wusigale, Bakry, A., Chen, Y., & Li, L. (2018). Complexation of trans-and cis-resveratrol with bovine serum albumin, β-lactoglobulin or α-lactalbumin. Food Hydrocolloids, 81, 242–252. https://doi.org/10.1016/j.foodhyd.2018.02.037
   Google Scholar
• Ciliberto, G., Mancini, R., & Paggi, M. G. (2020). Drug repurposing against COVID-19: focus on anticancer agents. Journal of Experimental & Clinical Cancer Research, 39(1), 86. https://doi.org/10.1186/s13046-020-01590-2
   Google Scholar
• Corman, V., Muth, D., Niemeyer, D., & Christian, D. (2018). Hosts and sources of endemic human coronaviruses. Advances in Virus Research, 100, 163–188. https://doi.org/10.1016/bs.aivir.2018.01.001
   Google Scholar
• Costedoat-Chalumeau, N., Hulot, J.-S., Amoura, Z., Delcourt, A., Maisonobe, T., Dorent, R., Bonnet, N., Sablé, R., Lechat, P., Wechsler, B., & Piette, J.-C. (2007). Cardiomyopathy related to antimalarial therapy with illustrative case report. Cardiology, 107(2), 73–80. https://doi.org/10.1159/000094079
   PubMed Web of Science ®Google Scholar
• Cotroneo, J., Sleik, K., Renerodriguez, E., & Klein, A. (2007). Hydroxychloroquine-induced restrictive cardiomyopathy: Correlation between clinical, echocardiographic and pathologic findings. European Journal of Echocardiography, 8(4), 247–251. https://doi.org/10.1016/j.euje.2006.02.002
   PubMed Web of Science ®Google Scholar
• Cotroneo, J., Sleik, K. M., Rene Rodriguez, E., & Klein, A. L. (2007). Hydroxychloroquine-induced restrictive cardiomyopathy. European Journal of Echocardiography, 8(4), 247–251. https://doi.org/10.1016/j.euje.2006.02.002
   PubMed Web of Science ®Google Scholar
• Cournia, Z., Allen, B., & Sherman, W. (2017). Relative binding free energy calculations in drug discovery: Recent advances and practical considerations. Journal of Chemical Information and Modeling, 57(12), 2911–2937. https://doi.org/10.1021/acs.jcim.7b00564
   PubMed Web of Science ®Google Scholar
• Daneshkhah, A., Agrawal, V., Eshein, A., Subramanian, H., Roy, H. K., & Backman, V. (2020). The possible role of vitamin D in suppressing cytokine storm and associated mortality in COVID-19 patients. medrxiv.org. https://doi.org/10.1101/2020.04.08.20058578
   Google Scholar
• Delano, W. L. (2002). The PyMOL molecular graphics system. DeLano Scientific LLC.
   Google Scholar
• Eisenhaber, F., Lijnzaad, P., Argos, P., Sander, C., & Scharf, M. (1995). The double cubic lattice method: Efficient approaches to numerical integration of surface area and volume and to dot surface contouring of molecular assemblies. Journal of Computational Chemistry, 16(3), 273–284. https://doi.org/10.1002/jcc.540160303
   Web of Science ®Google Scholar
• Elmezayen, A. D., Al-Obaidi, A., Tegin Şahin, A., Yelekçi, K., & Tegin, A. S. (2020, April). Drug repurposing for coronavirus (COVID-19): In silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes. Journal of Biomolecular Structure and Dynamics, 39(8), 1–12. https://doi.org/10.1080/07391102.2020.1758791
   Web of Science ®Google Scholar
• Enjuanes, L., Almazán, F., Sola, I., & Zuñiga, S. (2006). Biochemical aspects of coronavirus replication and virus-host interaction. Annual Review of Microbiology, 60, 211–230. https://doi.org/10.1146/annurev.micro.60.080805.142157
   PubMed Web of Science ®Google Scholar
• Fang, L. (2015). Receptor recognition mechanisms of coronaviruses: A decade of structural studies. Journal of Virology, 89(4), 1954–1964. https://doi.org/10.1128/JVI.02615-14
   Google Scholar
• Gautret, P., Lagier, J.-C., Parola, P., Hoang, V. T., Meddeb, L., Mailhe, M., Doudier, B., Courjon, J., Giordanengo, V., Vieira, V. E., Tissot Dupont, H., Honoré, S., Colson, P., Chabrière, E., La Scola, B., Rolain, J.-M., Brouqui, P., & Raoult, D. (2020). Hydroxychloroquine and azithromycin as a treatment of COVID-19: results of an open-label non-randomized clinical trial. International Journal of Antimicrobial Agents, 56(1), 105949.  https://doi.org/10.1016/j.ijantimicag.2020.105949
   PubMed Web of Science ®Google Scholar
• Goede, A., Dunkel, M., Mester, N., Frommel, C., & Preissner, R. (2005). SuperDrug: A conformational drug database. Bioinformatics, 21(9), 1751–1753. https://doi.org/10.1093/bioinformatics/bti295
   PubMed Web of Science ®Google Scholar
• Gordon, D. E., Jang, G. M., Bouhaddou, M., Xu, J., Obernier, K., White, K. M., O'Meara, M. J., Rezelj, V. V., Guo, J. Z., Swaney, D. L., Tummino, T. A., Hüttenhain, R., Kaake, R. M., Richards, A. L., Tutuncuoglu, B., Foussard, H., Batra, J., Haas, K., Modak, M., … Krogan, N. J. (2020). A SARS-CoV-2 protein interaction map reveals targets for drug repurposing. Nature, 583(7816), 459–468.
   Google Scholar
• Guy, R. K., DiPaola, R. S., Romanelli, F., & Dutch, R. E. (2020). Rapid repurposing of drugs for COVID-19. Science, 368(6493), 829–830. https://doi.org/10.1126/science.abb9332
   PubMed Web of Science ®Google Scholar
• Heo, Y. A., & Deeks, E. D. (2018). Sofosbuvir/Velpatasvir/Voxilaprevir: A review in chronic hepatitis C. Drugs, 78(5), 577–587. https://doi.org/10.1007/s40265-018-0895-5
   PubMed Web of Science ®Google Scholar
• Hess, B., Kutzner, C., Van Der Spoel, D., & Lindahl, E. (2008). GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation. Journal of Chemical Theory and Computation, 4(3), 435–447. https://doi.org/10.1021/ct700301q
   PubMed Web of Science ®Google Scholar
• Huang, J., & Mackerell, A. D. (2013). CHARMM36 all-atom additive protein force field: Validation based on comparison to NMR data. Journal of Computational Chemistry, 34(25), 2135–2145. https://doi.org/10.1002/jcc.23354
   PubMed Web of Science ®Google Scholar
• Humphrey, W., Dalke, A., & Schulten, K. (1996). VMD: Visual molecular dynamics. Journal of Molecular Graphics, 14(1), 33–38. https://doi.org/10.1016/0263-7855(96)00018-5
   PubMedGoogle Scholar
• Hur, J., Kang, J. Y., Rhee, C. K., Kim, Y. K., & Lee, S. Y. (2018). The leukotriene receptor antagonist pranlukast attenuates airway remodeling by suppressing TGF-β signaling. Pulmonary Pharmacology & Therapeutics, 48, 5–14. https://doi.org/10.1016/j.pupt.2017.10.007
   PubMed Web of Science ®Google Scholar
• Ibarrondo, F. J., Fulcher, J. A., Goodman-Meza, D., Elliott, J., Hofmann, C., Hausner, M. A., Ferbas, K. G., Tobin, N. H., Aldrovandi, G. M., & Yang, O. O. (2020). Rapid decay of Anti–SARS-CoV-2 antibodies in persons with mild covid-19. New England Journal of Medicine, 383(11), 1085–1087. https://doi.org/10.1056/NEJMc2025179
   PubMed Web of Science ®Google Scholar
• Ilie, P. C., Stefanescu, S., & Smith, L. (2020). The role of vitamin D in the prevention of coronavirus disease 2019 infection and mortality. Aging Clinical and Experimental Research, 32(7), 1195–1198. https://doi.org/10.1007/s40520-020-01570-8
   PubMed Web of Science ®Google Scholar
• Jorgensen, W. L., Chandrasekhar, J., Madura, J. D., Impey, R. W., & Klein, M. L. (1983). Equation of state calculations by fast computing machines. Journal of Chemical Physics, 79(2), 1087. https://doi.org/10.1063/1.445869
   Google Scholar
• Joyce, E., Fabre, A., & Mahon, N. (2013). Hydroxychloroquine cardiotoxicity presenting as a rapidly evolving biventricular cardiomyopathy: key diagnostic features and literature review. European Heart Journal: Acute Cardiovascular Care, 2(1), 77–83. https://doi.org/10.1177/2048872612471215
   PubMedGoogle Scholar
• Kalhor, H., Sadeghi, S., Abolhasani, H., Kalhor, R., & Rahimi, H. (2020). Repurposing of the approved small molecule drugs in order to inhibit SARS-CoV-2 S protein and human ACE2 interaction through virtual screening approaches. Journal of Biomolecular Structure and Dynamics, 24, 1–16. https://doi.org/10.1080/07391102.2020.1824816
   Google Scholar
• Keam, S., Lyseng-Williamson, K., & Goa, K. L. (2003). Pranlukast: A review of its use in the management of asthma. Drugs. 63(10), 991–1019. https://doi.org/10.2165/00003495-200363100-00005
   Google Scholar
• Kollman, P. A., Massova, I., Reyes, C., Kuhn, B., Huo, S., Chong, L., Lee, M., Lee, T., Duan, Y., Wang, W., Donini, O., Cieplak, P., Srinivasan, J., Case, D. A., & Cheatham, T. E. (2000). Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models. Accounts of Chemical Research, 33(12), 889–897. https://doi.org/10.1021/ar000033j
   PubMed Web of Science ®Google Scholar
• Kumari, R., Kumar, R., & Lynn, A. (2014). g_mmpbsa–A GROMACS tool for high-throughput MM-PBSA calculations. ACS Publications, 54(7), 1951–1962. https://doi.org/10.1021/ci500020m
   Google Scholar
• Li, F. (2016). Structure, function, and evolution of coronavirus spike proteins. Annual Review of Virology, 3, 237–261. https://doi.org/10.1146/annurev-virology-110615-042301
   PubMed Web of Science ®Google Scholar
• Li, W. (2004). Efficient replication of severe acute respiratory syndrome coronavirus in mouse cells is limited by murine angiotensin-converting enzyme 2. Journal of Virology, 78(20), 11429–11433. https://doi.org/10.1128/JVI.78.20.11429-11433.2004
   PubMed Web of Science ®Google Scholar
• Li, W., Zhang, C., Sui, J., Kuhn, J. H., Moore, M. J., Luo, S., Wong, S.-K., Huang, I.-C., Xu, K., Vasilieva, N., Murakami, A., He, Y., Marasco, W. A., Guan, Y., Choe, H., & Farzan, M. (2005). Receptor and viral determinants of SARS-coronavirus adaptation to human ACE2. The EMBO Journal, 24(8), 1634–1643. https://doi.org/10.1038/sj.emboj.7600640
   PubMed Web of Science ®Google Scholar
• Li, W., Moore, M. J., Vasilieva, N., Sui, J., Wong, S. K., Berne, M. A., Somasundaran, M., Sullivan, J. L., Luzuriaga, K., Greenough, T. C., Choe, H., & Farzan, M. (2003). Angiotensin-converting enzyme 2 is a functional receptor for the SARS coronavirus. Nature, 426(6965), 450–454. https://doi.org/10.1038/nature02145
   PubMed Web of Science ®Google Scholar
• Liu, J., Cao, R., Xu, M., Wang, X., Zhang, H., Hu, H., Li, Y., Hu, Z., Zhong, W., & Wang, M. (2020). Hydroxychloroquine, a less toxic derivative of chloroquine, is effective in inhibiting SARS-CoV-2 infection in vitro. Cell Discovery, 6(1), 6. https://doi.org/10.1038/s41421-020-0156-0
   Google Scholar
• Liu, C., Zhou, Q., Li, Y., Garner, L. V., Watkins, S. P., Carter, L. J., Smoot, J., Gregg, A. C., Daniels, A. D., Jervey, S., & Albaiu, D. (2020). Research and Development on Therapeutic Agents and Vaccines for COVID-19 and Related Human Coronavirus Diseases. ACS Central Science, 6(3), 315–331. https://doi.org/10.1021/acscentsci.0c00272
   PubMed Web of Science ®Google Scholar
• Long, Q.-X., Tang, X.-J., Shi, Q.-L., Li, Q., Deng, H.-J., Yuan, J., Hu, J.-L., Xu, W., Zhang, Y., Lv, F.-J., Su, K., Zhang, F., Gong, J., Wu, B., Liu, X.-M., Li, J.-J., Qiu, J.-F., Chen, J., & Huang, A.-L. (2020). Clinical and immunological assessment of asymptomatic SARS-CoV-2 infections. Nature Medicine, 26(8), 1200–1204. https://doi.org/10.1038/s41591-020-0965-6
   PubMed Web of Science ®Google Scholar
• Mccray, P. B. (2007). Lethal Infection of K18-hACE2 Mice Infected with severe acute respiratory syndrome coronavirus. Journal of Virology, 81(2), 813–821. https://doi.org/10.1128/JVI.02012-06
   PubMed Web of Science ®Google Scholar
• Mitchell, F. (2020). Vitamin-D and COVID-19: Do deficient risk a poorer outcome? The Lancet Diabetes & Endocrinology, 8(7), 570. https://doi.org/10.1016/S2213-8587(20)30183-2
   PubMed Web of Science ®Google Scholar
• Monteil, V., Kwon, H., Prado, P., Hagelkrüys, A., Wimmer, R. A., Stahl, M., Leopoldi, A., Garreta, E., Hurtado Del Pozo, C., Prosper, F., Romero, J. P., Wirnsberger, G., Zhang, H., Slutsky, A. S., Conder, R., Montserrat, N., Mirazimi, A., & Penninger, J. M. (2020). Inhibition of SARS-CoV-2 infections in engineered human tissues using clinical-grade soluble human ACE2. Cell, 181(4), 905–913.e7. https://doi.org/10.1016/j.cell.2020.04.004
   PubMed Web of Science ®Google Scholar
• Moore, M. J., Dorfman, T., Li, W., Wong, S. K., Li, Y., Kuhn, J. H., Coderre, J., Vasilieva, N., Han, Z., Greenough, T. C., Farzan, M., & Choe, H. (2004). Retroviruses pseudotyped with the severe acute respiratory syndrome coronavirus spike protein efficiently infect cells expressing angiotensin-converting enzyme 2. Journal of Virology, 78(19), 10628–10635. https://doi.org/10.1128/JVI.78.19.10628-10635.2004
   PubMed Web of Science ®Google Scholar
• Morris, G. M., Huey, R., Lindstrom, W., Sanner, M. F., Belew, R. K., Goodsell, D. S., & Olson, A. J. (2009). AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. Journal of Computational Chemistry, 30(16), 2785–2791. https://doi.org/10.1002/jcc.21256
   PubMed Web of Science ®Google Scholar
• Mustafa, M., Abdelhamid, D., Abdelhafez, E. M. N., Ibrahim, M. A. A., Gamal-Eldeen, A. M., & Aly, O. M. (2017). Synthesis, antiproliferative, anti-tubulin activity, and docking study of new 1,2,4-triazoles as potential combretastatin analogues. European Journal of Medicinal Chemistry, 141, 293–305. https://doi.org/10.1016/j.ejmech.2017.09.063
   PubMed Web of Science ®Google Scholar
• Mysinger, M. M., Carchia, M., Irwin, J. J., & Shoichet, B. K. (2012). Directory of useful decoys, enhanced (DUD-E): Better ligands and decoys for better benchmarking. Journal of Medicinal Chemistry, 55(14), 6582–6594. https://doi.org/10.1021/jm300687e
   PubMed Web of Science ®Google Scholar
• Nord, J. E., Shah, P. K., Rinaldi, R. Z., & Weisman, M. H. (2004). Hydroxychloroquine cardiotoxicity in systemic lupus erythematosus: A report of 2 cases and review of the literature. Seminars in Arthritis and Rheumatism, 33(5), 336–351. https://doi.org/10.1016/j.semarthrit.2003.09.012
   PubMed Web of Science ®Google Scholar
• Nord, J., Shah, P., Rinaldi, R., & Weisman, M. H. (2004). Hydroxychloroquine cardiotoxicity in systemic lupus erythematosus: a report of 2 cases and review of the literature. Seminars in Arthritis and Rheumatism, 33(5), 336–351. https://doi.org/10.1016/j.semarthrit.2003.09.012
   Google Scholar
• O’Boyle, N. M., Banck, M., James, C. A., Morley, C., Vandermeersch, T., & Hutchison, G. R. (2011, October). Open babel: An open chemical toolbox. Journal of Cheminformatics, 3(10), 33. https://doi.org/10.1186/1758-2946-3-33
   Google Scholar
• Onawole, A. T., Kolapo, T. U., Sulaiman, K. O., & Adegoke, R. O. (2018). Structure based virtual screening of the Ebola virus trimeric glycoprotein using consensus scoring. Computational Biology and Chemistry, 72, 170–180. https://doi.org/10.1016/j.compbiolchem.2017.11.006
   PubMed Web of Science ®Google Scholar
• Pawar, A. Y. (2020). Combating devastating COVID-19 by drug repurposing. International Journal of Antimicrobial Agents, 56(2), 105984.  https://doi.org/10.1016/j.ijantimicag.2020.105984
   PubMed Web of Science ®Google Scholar
• Perlman, S., & Netland, J. (2009). Coronaviruses post-SARS: Update on replication and pathogenesis. Nature Reviews Microbiology, 7(6), 439–450. https://doi.org/10.1038/nrmicro2147
   PubMed Web of Science ®Google Scholar
• Qu, X.-X., Hao, P., Song, X. J., Jiang, S. M., Liu, Y. X., Wang, P. G., Rao, X., Song, H. D., Wang, S. Y., Zuo, Y., Zheng, A. H., Luo, M., Wang, H. L., Deng, F., Wang, H. Z., Hu, Z. H., Ding, M. X., Zhao, G. P., & Deng, H. K. (2005). Identification of two critical amino acid residues of the severe acute respiratory syndrome coronavirus spike protein for its variation in zoonotic tropism transition via a double substitution strategy. Journal of Biological Chemistry, 280(33), 29588–29595. https://doi.org/10.1074/jbc.M500662200
   Google Scholar
• Ramharack, P., & Soliman, M. E. S. (2017). Zika virus NS5 protein potential inhibitors: An enhanced in silico approach in drug discovery. Journal of Biomolecular Structure and Dynamics, 36(5), 1118–1133. https://doi.org/10.1080/07391102.2017.1313175
   Google Scholar
• Rathi, S., Ish, P., Kalantri, A., & Kalantri, S. (2020). Hydroxychloroquine prophylaxis for COVID-19 contacts in India. The Lancet Infectious Diseases, 20(10), 1118–1119. https://doi.org/10.1016/S1473-3099(20)30313-3
   PubMed Web of Science ®Google Scholar
• Salnikov, A., Sliusar, I., Sudakov, O. O., Savytskyi, O., & Kornelyuk, A. (2009). MolDynGrid virtual laboratory as a part of Ukrainian Academic Grid infrastructure, In 2009 IEEE International Workshop on Intelligent Data Acquisition and Advanced Computing Systems: Technology and Applications (pp. 237–240). https://doi.org/10.1109/IDAACS.2009.5342989
   Google Scholar
• Senanayake, S. L. (2020, April). Drug repurposing strategies for COVID-19. Future Drug Discovery, 2(2), FDD40. https://doi.org/10.4155/fdd-2020-0010
   Google Scholar
• Seow, J., Graham, C., Merrick, B., Acors, S., Pickering, S., Steel, K. J. A., Hemmings, O., O'Byrne, A., Kouphou, N., Galao, R. P., Betancor, G., Wilson, H. D., Signell, A. W., Winstone, H., Kerridge, C., Huettner, I., Jimenez-Guardeño, J. M., Lista, M. J., Temperton, N., … Doores, K. J. (2020). Longitudinal evaluation and decline of antibody responses in SARS-CoV-2 infection. Nature Microbiology, 5(12),1598–1607. https://doi.org/10.1038/s41564-020-00813-8.
   Google Scholar
• Sharma, T. S., Wasko, M. C. M., Tang, X., Vedamurthy, D., Yan, X., Cote, J., & Bili, A. (2016). Hydroxychloroquine Use Is Associated With Decreased Incident Cardiovascular Events in Rheumatoid Arthritis Patients. Journal of the American Heart Association, 5(1), e002867. https://doi.org/10.1161/JAHA.115.002867
   Google Scholar
• Sharma, A. N., Mesinkovska, N. A., & Paravar, T. (2020). Characterizing the adverse dermatologic effects of hydroxychloroquine: A systematic review. Journal of the American Academy of Dermatology, 83(2), 563–578. https://doi.org/10.1016/j.jaad.2020.04.024
   PubMed Web of Science ®Google Scholar
• Sheu, S.-Y., Yang, D.-Y., Selzle, H. L., & Schlag, E. W. (2003). Energetics of hydrogen bonds in peptides. Proceedings of the National Academy of Sciences of the United States of America, 100(22), 12683–12687. https://doi.org/10.1073/pnas.2133366100
   PubMed Web of Science ®Google Scholar
• Sing, T., Sander, O., Beerenwinkel, N., & Lengauer, T. (2005). ROCR: Visualizing classifier performance in R. Bioinformatics, 21(20), 3940–3941. https://doi.org/10.1093/bioinformatics/bti623
   PubMed Web of Science ®Google Scholar
• Siramshetty, V. B., Eckert, O. A., Gohlke, B.-O., Goede, A., Chen, Q., Devarakonda, P., Preissner, S., & Preissner, R. (2018). SuperDRUG2: A one stop resource for approved/marketed drugs. Nucleic Acids Research, 46(D1), D1137–D1143. https://doi.org/10.1093/nar/gkx1088
   PubMed Web of Science ®Google Scholar
• Stahl, M. (2000). Modifications of the scoring function in FlexX for virtual screening applications. Perspectives in Drug Discovery and Design, 20(1), 83–98. https://doi.org/10.1023/A:1008724921888
   Google Scholar
• Sun, X., & Xu, W. (2014) Fast Implementation of DeLong’s Algorithm for Comparing the Areas Under Correlated Receiver Operating Characteristic Curves. IEEE Signal Processing Letters, 21(11), 1389–1393. https://doi.org/10.1109/LSP.2014.2337313
   Google Scholar
• Thanh Le, T., Andreadakis, Z., Kumar, A., Gómez Román, R., Tollefsen, S., Saville, M., & Mayhew, S. (2020). The COVID-19 vaccine development landscape. Nature Reviews Drug Discovery, 19(5), 305–306. https://doi.org/10.1038/d41573-020-00073-5
   PubMed Web of Science ®Google Scholar
• Vital De Oliveira, O., Rocha, G. B., Paluch, A. S., & Costa, L. T. (2020). Repurposing approved drugs as inhibitors of SARS-CoV-2 S-protein from molecular modeling and virtual screening. Journal of Biomolecular Structure and Dynamics, 2, 1–10. https://doi.org/10.1080/07391102.2020.1772885
   Google Scholar
• Wan, Y., Shang, J., Graham, R., Baric, R., & Li, F. (2020). Receptor recognition by the novel coronavirus from Wuhan: An analysis based on decade-long structural studies of SARS coronavirus. Journal of Virology, 94(7), e00127-20. https://doi.org/10.1128/JVI.00127-20
   Google Scholar
• Wang, Q., Zhang, Y., Wu, L., Niu, S., Song, C., Zhang, Z., Lu, G., Qiao, C., Hu, Y, Yuen, K. Y., Wang, Q., Zhou, H., Yan, J., & Qi, J. (2020). Structural and functional basis of SARS-CoV-2 entry by using human ACE2. Cell, 181(4), 894–904. https://doi.org/10.1016/j.cell.2020.03.045
   PubMed Web of Science ®Google Scholar
• Wagoner, J. A., & Baker, N. A. (2006). Assessing implicit models for nonpolar mean solvation forces: The importance of dispersion and volume terms. Proceedings of the National Academy of Sciences of the United States of America, 103(22), 8331–8336. https://doi.org/10.1073/pnas.0600118103
   PubMed Web of Science ®Google Scholar
• Wei, B. Q., Baase, W. A., Weaver, L. H., Matthews, B. W., & Shoichet, B. K. (2002). A Model Binding Site for Testing Scoring Functions in Molecular Docking. Journal of Molecular Biology, 322(2), 339–355. https://doi.org/10.1016/S0022-2836(02)00777-5
   PubMed Web of Science ®Google Scholar
• Yan, L., Sun, A., & Xu, X. (2019). Zafirlukast, a cysteinyl leukotriene receptor 1 antagonist, reduces the effect of advanced glycation end-products in rat renal mesangial cells in vitro. Medical Science Monitor, 25, 8753–8763. https://doi.org/10.12659/MSM.918187
   Google Scholar
• Zhang, L., Yang, J.-R., Zhang, Z., & Lin, Z. (2020). Genomic variations of COVID-19 suggest multiple outbreak sources of transmission. medrxiv.org, https://doi.org/10.1101/2020.02.25.20027953
   Google Scholar
• Zhao, H., Wald, J., Palmer, M., & Han, Y. (2018). Hydroxychloroquine-induced cardiomyopathy and heart failure in twins. Journal of Thoracic Disease, 10(1), E70–E73. https://doi.org/10.21037/jtd.2017.12.66
   PubMed Web of Science ®Google Scholar