Identification of Praziquantel derivatives to target serpin for inhibiting Schistosoma infection in human: using molecular docking and network pharmacology approach

References

• Verjee MA. Schistosomiasis: still a cause of significant morbidity and mortality. Res Rep Trop Med. 2019;10:153–163. doi:10.2147/RRTM.S204345
   PubMed Web of Science ®Google Scholar
• McManus DP, Dunne DW, Sacko M, et al. Schistosomiasis. Nat Rev Dis Primers. 2018;4(1):13. doi:10.1038/s41572-018-0013-8
   PubMed Web of Science ®Google Scholar
• Nelwan ML. Schistosomiasis: life cycle, diagnosis, and control. Curr Ther Res Clin Exp. 2019;91:5–9. doi:10.1016/j.curtheres.2019.06.001
   PubMed Web of Science ®Google Scholar
• Mouahid G, Rognon A, de Carvalho Augusto R, et al. Transplantation of schistosome sporocysts between host snails: a video guide. Wellcome Open Res. 2018;3:3. doi:10.12688/wellcomeopenres.13488.1
   PubMedGoogle Scholar
• Wang T, Zhao M, Rotgans BA, et al. Proteomic analysis of the Schistosoma mansoni Miracidium. PLoS One. 2016;11(1):e0147247.
   PubMed Web of Science ®Google Scholar
• Braun L, Sylivester YD, Zerefa MD, et al. Chlorination of Schistosoma mansoni cercariae. PLoS Negl Trop Dis. 2020;14(8):e0008665. doi:10.1371/journal.pntd.0008665
   PubMed Web of Science ®Google Scholar
• El Ridi RA, Tallima HA. Novel therapeutic and prevention approaches for schistosomiasis: review. J Adv Res. 2013;4(5):467–478. doi:10.1016/j.jare.2012.05.002
   PubMedGoogle Scholar
• McManus DP, Bergquist R, Cai P, et al. Schistosomiasis—from immunopathology to vaccines. Semin Immunopathol. 2020;42(3):355–371. doi:10.1007/s00281-020-00789-x
   PubMed Web of Science ®Google Scholar
• Mbabazi PS, Andan O, Fitzgerald DW, et al. Examining the relationship between urogenital schistosomiasis and HIV infection. PLoS Negl Trop Dis. 2011;5(12):e1396. doi:10.1371/journal.pntd.0001396
   PubMed Web of Science ®Google Scholar
• Sarvel AK, Oliveira AA, Silva AR, et al. Evaluation of a 25-year-program for the control of Schistosomiasis mansoni in an endemic area in Brazil. PLoS Negl Trop Dis. 2011;5(3):e990. doi:10.1371/journal.pntd.0000990
   PubMed Web of Science ®Google Scholar
• Njiokou E, Onguene Onguene AR, Tchuem Tchuente LA, et al. Urban schistosomiasis in Cameroon: a longitudinal study of its transmission in a new site of an extension of the intestinal schistosomiasis focus in Melen, Yaounde. Bull Soc Pathol Exot. 2004;97(1):37–40.
   PubMedGoogle Scholar
• Haas W, Haeberlein S. Penetration of cercariae into the living human skin: Schistosoma mansoni vs. Trichobilharzia szidati. Parasitol Res. 2009;105(4):1061–1066. doi:10.1007/s00436-009-1516-8
   PubMed Web of Science ®Google Scholar
• Gryseels B, Polman K, Clerinx J, et al. Human schistosomiasis. Lancet. 2006;368(9541):1106–1118. doi:10.1016/S0140-6736(06)69440-3
   PubMed Web of Science ®Google Scholar
• Doenhoff MJ, Pica-Mattoccia L. Praziquantel for the treatment of schistosomiasis: its use for control in areas with endemic disease and prospects for drug resistance. Expert Rev Anti Infect Ther. 2006;4(2):199–210. doi:10.1586/14787210.4.2.199
   PubMedGoogle Scholar
• Cheuka PM. Drug discovery and target identification against Schistosomiasis: a reality check on progress and future prospects. Curr Top Med Chem. 2022;22(19):1595–1610. doi:10.2174/1568026621666210924101805
   PubMed Web of Science ®Google Scholar
• Zoete V, Daina A, Bovigny C, et al. SwissSimilarity: a web tool for low to ultra high throughput ligand-based virtual screening. J Chem Inf Model. 2016;56(8):1399–1404. doi:10.1021/acs.jcim.6b00174
   PubMed Web of Science ®Google Scholar
• Bragina ME, Daina A, Perez MAS, et al. 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(2):811. doi:10.3390/ijms23020811
   PubMed Web of Science ®Google Scholar
• Xiong G, Wu Z, Yi J, et al. ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res. 2021;49(W1):W5–W14. doi:10.1093/nar/gkab255
   PubMed Web of Science ®Google Scholar
• Zhong HA, Mashinson V, Woolman TA, et al. Understanding the molecular properties and metabolism of top prescribed drugs. Curr Top Med Chem. 2013;13(11):1290–1307. doi:10.2174/15680266113139990034
   PubMed Web of Science ®Google Scholar
• Alsawalha M, Bolla R, Kandakatla S, et al. Molecular docking and ADMET analysis of hydroxamic acids as HDAC2 inhibitors. Bioinformation. 2019;15(6):380–387. doi:10.6026/97320630015380
   PubMed Web of Science ®Google Scholar
• Badraoui R, Bardakci AM, Alreshidi F, et al. Chloroquine and hydroxychloroquine interact differently with ACE2 domains reported to bind with the coronavirus spike protein: mediation by ACE2 polymorphism. Molecules. 2021;26(3):673. doi:10.3390/molecules26030673
   PubMed Web of Science ®Google Scholar
• Badraoui R, Saoudi M, Hamadou WS, et al. Antiviral effects of artemisinin and its derivatives against SARS-CoV-2 main protease: computational evidences and interactions with ACE2 allelic variants. Pharmaceuticals (Basel). 2022;15(2):129. doi:10.3390/ph15020129
   PubMedGoogle Scholar
• Adasme MF, Linnemann KL, Bolz SN, et al. PLIP 2021: expanding the scope of the protein-ligand interaction profiler to DNA and RNA. Nucleic Acids Res. 2021;49(W1):W530–W534. doi:10.1093/nar/gkab294
   PubMed Web of Science ®Google Scholar
• Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 2010;31(2):455–461. doi:10.1002/jcc.21334
   PubMed Web of Science ®Google Scholar
• Szklarczyk D, Gable AL, Nastou KC, et al. The STRING database in 2021: customizable protein-protein networks, and functional characterization of user-uploaded gene/measurement sets. Nucleic Acids Res. 2021;49(D1):D605–D612. doi:10.1093/nar/gkaa1074
   PubMed Web of Science ®Google Scholar
• Otasek D, Morris JH, Boucas J, et al. Cytoscape automation: empowering workflow-based network analysis. Genome Biol. 2019;20(1):185. doi:10.1186/s13059-019-1758-4
   PubMed Web of Science ®Google Scholar
• Sherman BT, Hao M, Qiu J, et al. DAVID: a web server for functional enrichment analysis and functional annotation of gene lists (2021 update). Nucleic Acids Res. 2022;50(W1):W216–W221. doi:10.1093/nar/gkac194
   PubMed Web of Science ®Google Scholar
• Kanehisa M, Furumichi M, Tanabe M, et al. KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017;45(D1):D353–D361. doi:10.1093/nar/gkw1092
   PubMed Web of Science ®Google Scholar
• Wu GY, Halim MH. Schistosomiasis: progress and problems. World J Gastroenterol. 2000;6(1):12–19. doi:10.3748/wjg.v6.i1.12
   PubMed Web of Science ®Google Scholar
• Huang HH, Rigouin C, Williams DL. The redox biology of schistosome parasites and applications for drug development. Curr Pharm Des. 2012;18(24):3595–3611.
   PubMed Web of Science ®Google Scholar
• Colley DG, Secor WE. Immunology of human schistosomiasis. Parasite Immunol. 2014;36(8):347–357. doi:10.1111/pim.12087
   PubMed Web of Science ®Google Scholar
• Vale N, Gouveia MJ, Rinaldi G, et al. Praziquantel for Schistosomiasis: single-drug metabolism revisited, mode of action, and resistance. Antimicrob Agents Chemother. 2017;61(5):82–98. doi:10.1128/AAC.02582-1
   Web of Science ®Google Scholar
• Chai JY. Praziquantel treatment in trematode and cestode infections: an update. Infect Chemother. 2013;45(1):32–43. doi:10.3947/ic.2013.45.1.32
   PubMedGoogle Scholar
• You H, McManus DP, Hu W, et al. Transcriptional responses of in vivo praziquantel exposure in schistosomes identifies a functional role for calcium signalling pathway member CamKII. PLoS Pathog. 2013;9(3):e1003254. doi:10.1371/journal.ppat.1003254
   PubMed Web of Science ®Google Scholar
• Alsenz J, Kansy M. High throughput solubility measurement in drug discovery and development. Adv Drug Deliv Rev. 2007;59(7):546–567. doi:10.1016/j.addr.2007.05.007
   PubMed Web of Science ®Google Scholar
• Veber DF, Johnson SR, Cheng HY, et al. Molecular properties that influence the oral bioavailability of drug candidates. J Med Chem. 2002;45(12):2615–2623. doi:10.1021/jm020017n
   PubMed Web of Science ®Google Scholar
• Koch CJ, Hahn SM, Rockwell K Jr, et al. Pharmacokinetics of EF5 [2-(2-nitro-1- H -imidazol-1-yl)- N -(2,2,3,3,3-pentafluoropropyl) acetamide] in human patients: implications for hypoxia measurements in vivo by 2-nitroimidazoles. Cancer Chemother Pharmacol. 2001;48(3):177–187. doi:10.1007/s002800100324
   PubMed Web of Science ®Google Scholar
• Press B. Optimization of the Caco-2 permeability assay to screen drug compounds for intestinal absorption and efflux. Methods Mol Biol. 2011;763:139–154. doi:10.1007/978-1-61779-191-8_9
   PubMedGoogle Scholar
• Upadhyay RK. Drug delivery systems, CNS protection, and the blood brain barrier. Biomed Res Int. 2014;2014:869269. doi:10.1155/2014/869269
   PubMed Web of Science ®Google Scholar
• Prausnitz MR, Langer R. Transdermal drug delivery. Nat Biotechnol. 2008;26(11):1261–1268. doi:10.1038/nbt.1504
   PubMed Web of Science ®Google Scholar
• Evan Secor W. Water-based interventions for schistosomiasis control. Pathog Glob Health. 2014;108(5):246–254. doi:10.1179/2047773214Y.0000000149
   PubMed Web of Science ®Google Scholar
• Zhao M, Ma J, Li M, et al. Cytochrome P450 enzymes and drug metabolism in humans. Int J Mol Sci. 2021;22(23):12808, doi:10.3390/ijms222312808
   PubMed Web of Science ®Google Scholar
• Van Booven D, Marsh S, McLeod H, et al. Cytochrome P450 2C9-CYP2C9. Pharmacogenet Genomics. 2010;20(4):277–281. doi:10.1097/FPC.0b013e3283349e84
   PubMed Web of Science ®Google Scholar
• Subramanian M, Tam H, Zheng H, et al. CYP2C9–CYP3A4 protein–protein interactions: role of the hydrophobic N terminus. Drug Metab Dispos. 2010;38(6):1003–1009. doi:10.1124/dmd.109.030155
   PubMed Web of Science ®Google Scholar
• Samiei M, Asgary S, Farajzadeh M, et al. Investigating the mutagenic effects of three commonly used pulpotomy agents using the Ames test. Adv Pharm Bull. 2015;5(1):121–125. doi:10.5681/apb.2015.017
   PubMedGoogle Scholar
• Granzin J, Huang Y, Topbas C, et al. Three-dimensional structure of a schistosome serpin revealing an unusual configuration of the helical subdomain. Acta Crystallogr D Biol Crystallogr. 2012;68(Pt 6):686–694. doi:10.1107/S0907444912008372
   PubMedGoogle Scholar
• Qokoyi NK, Masamba P, Kappo AP. Proteins as targets in anti-Schistosoma drug discovery and vaccine development. Vaccines (Basel). 2021;9(7):762. doi:10.3390/vaccines9070762
   PubMed Web of Science ®Google Scholar
• Kobe B, Deisenhofer J. A structural basis of the interactions between leucine-rich repeats and protein ligands. Nature. 1995;374(6518):183–186. doi:10.1038/374183a0
   PubMed Web of Science ®Google Scholar
• Platzer G, Mayer M, Beier A, et al. PI by NMR: probing CH–π interactions in protein–ligand complexes by NMR spectroscopy. Angew Chem Int Ed Engl. 2020;59(35):14861–8. doi:10.1002/anie.202003732
   PubMed Web of Science ®Google Scholar
• Lemmon MA, Schlessinger J. Cell signaling by receptor tyrosine kinases. Cell. 2010;141(7):1117–1134. doi:10.1016/j.cell.2010.06.011
   PubMed Web of Science ®Google Scholar
• El-Shehabi F, Taman A, Moali LS, et al. A novel G protein-coupled receptor of Schistosoma mansoni (SmGPR-3) is activated by dopamine and is widely expressed in the nervous system. PLoS Negl Trop Dis. 2012;6(2):e1523. doi:10.1371/journal.pntd.0001523
   PubMed Web of Science ®Google Scholar
• Baglivo I, Russo L, Esposito S, et al. The structural role of the zinc ion can be dispensable in prokaryotic zinc-finger domains. Proc Natl Acad Sci USA. 2009;106(17):6933–6938. doi:10.1073/pnas.0810003106
   PubMed Web of Science ®Google Scholar
• Hambrook JR, Hanington PC. Immune evasion strategies of Schistosomes. Front Immunol. 2021;11:624178. doi:10.3389/fimmu.2020.624178
   PubMed Web of Science ®Google Scholar
• Jenkins SJ, Hewitson JP, Jenkins GR, et al. Modulation of the host’s immune response by schistosome larvae. Parasite Immunol. 2005;27(10–11):385–393. doi:10.1111/j.1365-3024.2005.00789.x
   PubMed Web of Science ®Google Scholar
• Hambrook JR, Hanington PC. A cercarial invadolysin interferes with the host immune response and facilitates infection establishment of Schistosoma mansoni. PLoS Pathog. 2023;19(2):e1010884. doi:10.1371/journal.ppat.1010884
   PubMed Web of Science ®Google Scholar
• Diaz-Godinez C, Carrero JC. The state of art of neutrophil extracellular traps in protozoan and helminthic infections. Biosci Rep. 2019;39(1):BSR20180916. doi:10.1042/BSR20180916
   PubMedGoogle Scholar