Swiss Similarity Studies of 5,7-dihydroxy-2-(4-hydroxyphenyl) chromen-4-one: A Promising Role against Sickle cell disease

Adegbola, P. I., Semire, B., Fadahunsi, O. S. & Adegoke, A. E. Molecular docking and ADMET studies of Allium cepa, Azadirachta indica and Xylopia aethiopica isolates as potential anti-viral drugs for Covid-19. Virus Disease h t t p s : / / d o i . o r g / 1 0 . 1 0 0 7 / s 1 3 3 3 7 - 0 2 1 - 0 0 6 8 2 - 7 (2021). Adepoju, A.J., Latona, D.F., Olafare, O.G., Oyebamiji, A.K., Abdul-Hammed, M., & Semire, B. Molecular docking and pharmacokinetics studies of Curcuma longa (Curcumin) potency against Ebola virus. Ovidius Uni. Ann. Chem. 33(1), 23 - 35, 2022 Asibor, Y. E., Oyebamiji, A. K., Latona, D. F., & Semire, B. (2024). Computational screening of phytochemicals presents in some Nigerian medicinal plants against sickle cell disease. Scientific Reports, 14(1), 26368.https://dio.org/10.1038/s41598-024-75078-w. Banerjee P, Eskert A, O, Schrey AK Preissner R. ProTox -II: a webserver for the prediction of toxicity of chemicals Nucleic Acids Res. 2018 Jul, 2;46(WI); W257-W263. Doi: 10.1093/nar/gky318. PMID: 29718510 PMCID: PMC6031011. Becke, A. D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98, 5648–6565. h t t p s : / / d o i . o r g / 1 0 . 1 0 6 3 / 1 . 4 6 4 9 1 3 (1993). Bragina, M.E.; Daina, A.; Perez, M.A.S.; Michielin, O.; Zoete, V. The SwissSimilarity 2021 Web Tool: Novel Chemical Libraries and Additional Methods for an Enhanced Ligand-Based Virtual Screening Experience. Int. J. Mol. Sci. 2022, 23, https://doi.org/10.3390/ ijms23020811. Daina A, Michielin O, Zoete V. SwissADME: (2017) a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Scientific Reports.Mar;7:42717. doi: 10.1038/srep42717. Jacquemin, D., Perpete, E.A., Ciofini, I., Adamo, C. (2008). Accurate simulation of optical properties in dyes, Accounts of chemical Research ;42:326 – 3344.https://doi.org/10.1021/ar800163d Laskowski, R. A., & Thornton, J. M. (2022). PDBsum extras: SARS?Cov?2 and AlphaFold models. Protein science, 31(1), 283-289. Lee, C., Yang, W., Parr, R.G (1988). Development of the Colle-Salvetti correlation- energy formula into a functional of the electron density. Phys. Rev. B 37: 785- 789.https://doi.org/10.1103/PhysRevB.37.785.mainstream. Clin Transl Med. 2022;12(4):e766. doi:10.1002/ctm2.766. Molecules. 2017;22(2). doi:10.3390/molecules220202. Lipinski,C.A., Lombardo, F., Dominy, B.W., Feeney P.J., (1997) mainstream. Clin Transl Med. 2022;12(4):e766. doi:10.1002/ctm2.766. Lipinski, C. A. Lead-and drug-like compounds: The rule-of-five revolution. Drug Discov. Today: Technol. 1(4), 337–343. h t t p s : / / d o i . o r g / 1 0 . 5 7 7 2 / 5 2 6 4 2 (2004). Middleton, E., Kandaswami, C., & Theoharides, T. C. (2000). The effects of plant flavonoids on mammalian cells: Implications for inflammation, heart disease, and cancer. Pharmacological Reviews, 52(4), 673-751. Nur, E., Biemond, B. J., Otten, H. E., et al. (2011). Oxidative stress in sickle cell disease; pathophysiology and potential implications for disease management. American Journal of Hematology, 86(6), 484-489. Owonikoko, A.D., Sodamade A., Olatunde, A.M., Odoje, O.F., & Semire, B. In silico Identification of bioactive compounds from Chasmanthera dependens and Carissa edulis as potential inhibitors of Carbonic anhydrases (CAs) receptors using a target-based drug design approach. Int. J. Novel Res. Dev. 9(7), b416- b441 Piel, F. B., Steinberg, M. H., & Rees, D. C. (2017). Sickle cell disease. New England Journal of Medicine, 376(16), 1561-1573. Pérez, L.R.M., Lázaro, J.M., Puentes, N.C., Amador, A. ., Marrugo-Padilla, A. (2024) Identification of proinflammatory pathways and promising bioactive polyphenols for the treatment of sickle cell anemia by in silico study and network pharmacology. Inform Med Unlocked. 49, 101534 Rees, D. C., Williams, T. N., & Gladwin, M. T. (2010). Sickle-cell disease. The Lancet, 376(9757), 2018-2031. Serjeant, G. R. (2010). The natural history of sickle cell disease. Cold Spring Harbor Perspectives in Medicine, 3(10), a011783. Shravani S. Pawar, Sachin H. Rohane. Review on Discovery Studio: An important Tool for Molecular Docking. Asian J. Research Chem. 2021; 14(1):86-88. doi: 10.5958/0974-4150.2021.00014.6 Available on: https://www.ajrconline.org/AbstractView.aspx?PID=2021-14-1-14 Tian, Chang Chen, Xue Lei, Jieling Zhao, Jie Liang, CASTp 3.0: computed atlas of surface topography of proteins, Nucleic Acids Research, Volume 46, Issue W1, 2 July 2018, Pages W363–W367, https://doi.org/10.1093/nar/gky473. Trott, O. & Olson, A. J. (2010). AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J. Comput. Chem. 31, 455–461. https://doi.org/10.1002/jcc.21334. Veszelka, S. et al. Comparison of a rat primary cell-based blood-brain barrier model with epithelial and brain endothelial cell lines: Gene expression and drug transport. Front. Mol. Neurosci. 11, https://doi.org/10.3389/fnmol.2018.00166 (2018). Ware, R. E., de Montalembert, M., Tshilolo, L., & Abboud, M. R. (2017). Sickle cell disease. The Lancet, 390(10091), 311-323. Yadav, S., Aslam, M., Prajapat, A. et al. (2024) Investigate the binding of pesticides with the TLR4 receptor protein found in mammals and zebrafish using molecular docking and molecular dynamics simulations. Sci Rep 14, https://doi.org/10.1038/s41598-024-75527-6 Zoete, V., Daina, A., Bovigny, C., & Michielin, O. (2016). SwissSimilarity: A web tool for low to ultra-high throughput ligand-based virtual screening. Journal of Chemical Information and Modeling, 56(8), 1399-1404.