{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T14:43:13Z","timestamp":1790779393947,"version":"4.1.0"},"reference-count":61,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2023,1,6]],"date-time":"2023-01-06T00:00:00Z","timestamp":1672963200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003593","name":"CNPq","doi-asserted-by":"publisher","award":["316568\/2021-0"],"award-info":[{"award-number":["316568\/2021-0"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"CNPq","doi-asserted-by":"publisher","award":["001"],"award-info":[{"award-number":["001"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"CNPq","doi-asserted-by":"publisher","award":["E-26\/203.246\/2017"],"award-info":[{"award-number":["E-26\/203.246\/2017"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"CNPq","doi-asserted-by":"publisher","award":["E-26\/211.025\/2019"],"award-info":[{"award-number":["E-26\/211.025\/2019"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"CNPq","doi-asserted-by":"publisher","award":["E-26\/200.982\/2021"],"award-info":[{"award-number":["E-26\/200.982\/2021"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"CNPq","doi-asserted-by":"publisher","award":["E-26\/211.343\/2021"],"award-info":[{"award-number":["E-26\/211.343\/2021"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"name":"CAPES","award":["316568\/2021-0"],"award-info":[{"award-number":["316568\/2021-0"]}]},{"name":"CAPES","award":["001"],"award-info":[{"award-number":["001"]}]},{"name":"CAPES","award":["E-26\/203.246\/2017"],"award-info":[{"award-number":["E-26\/203.246\/2017"]}]},{"name":"CAPES","award":["E-26\/211.025\/2019"],"award-info":[{"award-number":["E-26\/211.025\/2019"]}]},{"name":"CAPES","award":["E-26\/200.982\/2021"],"award-info":[{"award-number":["E-26\/200.982\/2021"]}]},{"name":"CAPES","award":["E-26\/211.343\/2021"],"award-info":[{"award-number":["E-26\/211.343\/2021"]}]},{"DOI":"10.13039\/501100004586","name":"FAPERJ","doi-asserted-by":"publisher","award":["316568\/2021-0"],"award-info":[{"award-number":["316568\/2021-0"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004586","name":"FAPERJ","doi-asserted-by":"publisher","award":["001"],"award-info":[{"award-number":["001"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004586","name":"FAPERJ","doi-asserted-by":"publisher","award":["E-26\/203.246\/2017"],"award-info":[{"award-number":["E-26\/203.246\/2017"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004586","name":"FAPERJ","doi-asserted-by":"publisher","award":["E-26\/211.025\/2019"],"award-info":[{"award-number":["E-26\/211.025\/2019"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004586","name":"FAPERJ","doi-asserted-by":"publisher","award":["E-26\/200.982\/2021"],"award-info":[{"award-number":["E-26\/200.982\/2021"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004586","name":"FAPERJ","doi-asserted-by":"publisher","award":["E-26\/211.343\/2021"],"award-info":[{"award-number":["E-26\/211.343\/2021"]}],"id":[{"id":"10.13039\/501100004586","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>ATP acts in the extracellular environment as an important signal, activating a family of receptors called purinergic receptors. In recent years, interest in the potential therapeutics of purinergic components, including agonists and antagonists of receptors, has increased. Currently, many observations have indicated that ATP acts as an important mediator of inflammatory responses and, when found in high concentrations in the extracellular space, is related to the activation of the P2X7 purinergic receptor. In this sense, the search for new inhibitors for this receptor has attracted a great deal of attention in recent years. Sulfonamide derivatives have been reported to be potent inhibitors of P2X receptors. In this study, ten naphthoquinone sulfonamide derivatives and five naphthoquinone sulfonate ester derivatives were tested for their inhibitory activity on the P2X7 receptor expressed in peritoneal macrophages. Some compounds showed promising results, displaying IC50 values lower than that of A740003. Molecular docking and dynamic studies also indicated that the active compounds bind to an allosteric site on P2X7R. The binding free energy indicates that sulfonamides have an affinity for the P2X7 receptor similar to A740003. Therefore, the compounds studied herein present potential P2X7R inhibition.<\/jats:p>","DOI":"10.3390\/molecules28020590","type":"journal-article","created":{"date-parts":[[2023,1,9]],"date-time":"2023-01-09T05:57:14Z","timestamp":1673243834000},"page":"590","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Synthesis, Biological Evaluation and Molecular Modeling Studies of Naphthoquinone Sulfonamides and Sulfonate Ester Derivatives as P2X7 Inhibitors"],"prefix":"10.3390","volume":"28","author":[{"given":"Paulo Anast\u00e1cio Furtado","family":"Pacheco","sequence":"first","affiliation":[{"name":"Department of Organic Chemistry, Institute of Chemistry, Federal Fluminense University, Niter\u00f3i 24020-141, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daniel Tadeu Gomes","family":"Gonzaga","sequence":"additional","affiliation":[{"name":"Departament of Pharmacy, West Zone Campus, State University of Rio de Janeiro, Rio de Janeiro 23070-200, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Natalia Lidmar","family":"von Ranke","sequence":"additional","affiliation":[{"name":"Department of Pharmaceuticals and Medicines, Faculty of Pharmacy, Federal University of Rio de Janeiro, Rio de Janeiro 21941-170, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carlos Rangel","family":"Rodrigues","sequence":"additional","affiliation":[{"name":"Department of Pharmaceuticals and Medicines, Faculty of Pharmacy, Federal University of Rio de Janeiro, Rio de Janeiro 21941-170, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7928-8646","authenticated-orcid":false,"given":"David Rodrigues","family":"da Rocha","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Institute of Chemistry, Federal Fluminense University, Niter\u00f3i 24020-141, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2042-3778","authenticated-orcid":false,"given":"Fernando de Carvalho","family":"da Silva","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Institute of Chemistry, Federal Fluminense University, Niter\u00f3i 24020-141, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2166-766X","authenticated-orcid":false,"given":"Vitor Francisco","family":"Ferreira","sequence":"additional","affiliation":[{"name":"Department of Organic Chemistry, Institute of Chemistry, Federal Fluminense University, Niter\u00f3i 24020-141, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8218-834X","authenticated-orcid":false,"given":"Robson Xavier","family":"Faria","sequence":"additional","affiliation":[{"name":"Evaluation and Promotion of the Ambiental Health Laboratory, Oswaldo Cruz Institute, Oswaldo Cruz Foundation, Rio de Janeiro 21040-360, Brazil"},{"name":"Postgraduate Program in Sciences and Biotechnology, Institute of Biology, Federal Fluminense University, Niter\u00f3i 24210-130, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,1,6]]},"reference":[{"key":"ref_1","first-page":"862","article-title":"P2 purinergic receptors: Modulation of cell function and therapeutic potential","volume":"295","author":"Burnstock","year":"2000","journal-title":"J. Pharmacol. Exp. Ther."},{"key":"ref_2","first-page":"413","article-title":"Receptors for purines and pyrimidines","volume":"50","author":"Ralevic","year":"1998","journal-title":"Pharmacol. Rev."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"16","DOI":"10.1113\/expphysiol.2013.071951","article-title":"Purinergic signalling: From discovery to current developments","volume":"99","author":"Burnstock","year":"2014","journal-title":"Exp. Physiol."},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"340","DOI":"10.1124\/pharmrev.121.000445","article-title":"International Union of Basic and Clinical Pharmacology. CXII: Adenosine Receptors: A Further UpdateS","volume":"74","author":"Ijzerman","year":"2022","journal-title":"Pharmacol. Rev."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1111\/bph.15299","article-title":"Update of P2X receptor properties and their pharmacology: IUPHAR Review 30","volume":"178","author":"Illes","year":"2020","journal-title":"Br. J. Pharmacol."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"114361","DOI":"10.1016\/j.bcp.2020.114361","article-title":"Molecular pharmacology of P2Y receptor subtypes","volume":"187","year":"2021","journal-title":"Biochem. Pharmacol."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"20150427","DOI":"10.1098\/rstb.2015.0427","article-title":"P2X receptors","volume":"371","author":"North","year":"2016","journal-title":"Phil. Trans. R. Soc. B"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1016\/j.immuni.2017.06.020","article-title":"The P2X7 Receptor in Infection and Inflammation","volume":"47","author":"Sarti","year":"2017","journal-title":"Immunity"},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1016\/j.bmc.2013.10.054","article-title":"Purinergic receptor P2X7: A novel target for anti-inflammatory therapy","volume":"22","author":"Mehta","year":"2014","journal-title":"Bioorganic Med. Chem."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"59","DOI":"10.1007\/s11302-015-9493-0","article-title":"P2X ion channel receptors and inflammation","volume":"12","author":"Burnstock","year":"2016","journal-title":"Purinergic Signal."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s11302-017-9593-0","article-title":"The potential of P2X7 receptors as a therapeutic target, including inflammation and tumour progression","volume":"14","author":"Burnstock","year":"2018","journal-title":"Purinergic Signal."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1007\/s11302-008-9110-6","article-title":"Selective P2X7 receptor antagonists for chronic inflammation and pain","volume":"5","author":"Carroll","year":"2009","journal-title":"Purinergic Signal."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"32","DOI":"10.2174\/1574892814666190116122256","article-title":"Purinergic P2X7 Receptor: A Cation Channel Sensitive to Tumor Microenvironment","volume":"14","author":"Scarpellino","year":"2019","journal-title":"Recent Pat. Anti-Cancer Drug Discov."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1111\/1440-1681.13079","article-title":"P2X7 receptor in cardiovascular disease: The heart side","volume":"46","year":"2019","journal-title":"Clin. Exp. Pharmacol. Physiol."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1016\/B978-0-444-63380-4.00002-0","article-title":"P2X7 Antagonists as potential therapeutic agents for the treatment of CNS disorders","volume":"Volume 53","author":"Chrovian","year":"2014","journal-title":"Progress in Medicinal Chemistry"},{"key":"ref_16","first-page":"2247","article-title":"Safety and Efficacy of an Oral Inhibitor of the Purinergic Receptor P2X7 in Adult Patients with Moderately to Severely Active Crohn\u2019s Disease: A Randomized Placebo-controlled, Double-blind, Phase IIa Study","volume":"21","author":"Eser","year":"2015","journal-title":"Inflamm. Bowel Dis."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"61","DOI":"10.4155\/ppa-2016-0044","article-title":"P2X7 antagonists for CNS indications: Recent patent disclosures","volume":"6","author":"Pevarello","year":"2017","journal-title":"Pharm. Pat. Anal."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"1772","DOI":"10.1002\/glia.23001","article-title":"The microglial ATP-gated ion channel P2X7 as a CNS drug target","volume":"64","author":"Bhattacharya","year":"2016","journal-title":"Glia"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"638","DOI":"10.1124\/pr.113.008003","article-title":"The p2x7 receptor channel: Recent developments and the use of p2x7 antagonists in models of disease","volume":"66","author":"Bartlett","year":"2014","journal-title":"Pharmacol. Rev."},{"key":"ref_20","doi-asserted-by":"crossref","unstructured":"Magalh\u00e3es, B.Q., Machado, F.P., Sanches, P.S., Lima, B., Falc\u00e3o, D.Q., Von Ranke, N.L., Bello, M.L., Rodrigues, C.R., Santos, M.G., and Rocha, L. (2022). Eugenia sulcata (Myrtaceae) Nanoemulsion Enhances the Inhibitory Activity of the Essential Oil on P2X7R and Inflammatory Response In Vivo. Pharmaceutics, 14.","DOI":"10.3390\/pharmaceutics14050911"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"227","DOI":"10.1007\/s10863-022-09947-2","article-title":"Synthesis, biological evaluation and molecular modeling studies of novel 1,2,3-triazole-linked menadione-furan derivatives as P2X7 inhibitors","volume":"54","author":"Ribeiro","year":"2022","journal-title":"J. Bioenerg. Biomembr."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"112006","DOI":"10.1016\/j.biopha.2021.112006","article-title":"Physalin pool from Physalis angulata L. leaves and physalin D inhibit P2X7 receptor function in vitro and acute lung injury in vivo","volume":"142","author":"Arruda","year":"2021","journal-title":"Biomed. Pharmacother."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"104278","DOI":"10.1016\/j.bioorg.2020.104278","article-title":"P2X7 receptor inhibition by 2-amino-3-aryl-1,4-naphthoquinones","volume":"104","author":"Borges","year":"2020","journal-title":"Bioorg. Chem."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"261","DOI":"10.3389\/fchem.2019.00261","article-title":"Synthesis, biological evaluation and molecular modeling studies of new thiadiazole derivatives as potent P2X7 receptor inhibitors","volume":"7","author":"Gonzaga","year":"2019","journal-title":"Front. Chem."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1007\/s10863-019-09802-x","article-title":"Arylboronic acids inhibit P2X7 receptor function and the acute inflammatory response","volume":"51","author":"Faria","year":"2019","journal-title":"J. Bioenerg. Biomembr."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"1449","DOI":"10.1016\/j.bmc.2018.11.036","article-title":"8-Hydroxy-2-(1H-1,2,3-triazol-1-yl)-1,4-naphtoquinone derivatives inhibited P2X7 Receptor-Induced dye uptake into murine Macrophages","volume":"27","author":"Pacheco","year":"2019","journal-title":"Bioorganic Med. Chem."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"484","DOI":"10.1002\/art.40403","article-title":"Chikungunya Arthritis: Implications of Acute and Chronic Inflammation Mechanisms on Disease Management","volume":"70","author":"Zaid","year":"2018","journal-title":"Arthritis Rheumatol."},{"key":"ref_28","first-page":"556","article-title":"Synthesis and Anti-Chikungunya Virus (CHIKV) Activity of Novel 1,4-Naphthoquinone Sulfonamide and Sulfonate Ester Derivatives","volume":"33","author":"Pacheco","year":"2022","journal-title":"J. Braz. Chem. Soc."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"3260","DOI":"10.1091\/mbc.e04-11-1025","article-title":"Basal activation of the P2X7 ATP receptor elevates mitochondrial calcium and potential, increases cellular ATP levels, and promotes serum-independent growth","volume":"16","author":"Adinolfi","year":"2005","journal-title":"Mol. Biol. Cell"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1007\/s11302-020-09705-2","article-title":"P2X7 receptor antagonism inhibits tumour growth in human high-grade gliomas","volume":"16","author":"Kan","year":"2020","journal-title":"Purinergic Signal."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"1088","DOI":"10.1038\/s41419-021-04378-0","article-title":"P2X7 promotes metastatic spreading and triggers release of miRNA-containing exosomes and microvesicles from melanoma cells","volume":"12","author":"Pegoraro","year":"2021","journal-title":"Cell Death Dis."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"C260","DOI":"10.1152\/ajpcell.00215.2004","article-title":"Are second messengers crucial for opening the pore associated with P2X7 receptor?","volume":"288","author":"Faria","year":"2005","journal-title":"Am. J. Physiol. Cell Physiol."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1007\/s00210-010-0523-8","article-title":"Large-conductance channel formation mediated by P2X7 receptor activation is regulated through distinct intracellular signaling pathways in peritoneal macrophages and 2BH4 cells","volume":"382","author":"Faria","year":"2010","journal-title":"Naunyn. Schmiedebergs. Arch. Pharmacol."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1124\/mol.58.1.82","article-title":"Brilliant blue G selectively blocks ATP-gated rat P2X7 receptors","volume":"58","author":"Jiang","year":"2000","journal-title":"Mol. Pharmacol."},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"751","DOI":"10.1038\/nrd4683","article-title":"Hit and lead criteria in drug discovery for infectious diseases of the developing world","volume":"14","author":"Katsuno","year":"2015","journal-title":"Nat. Rev. Drug Discov."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"e3410","DOI":"10.21769\/BioProtoc.3410","article-title":"In vitro Screening of Antileishmanial Activity of Natural Product Compounds: Determination of IC50, CC50 and SI Values","volume":"9","author":"Koutsoni","year":"2019","journal-title":"Bio-Protocol"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"e22153","DOI":"10.7554\/eLife.22153","article-title":"Structural basis for subtype-specific inhibition of the P2X7 receptor","volume":"5","author":"Karasawa","year":"2016","journal-title":"Elife"},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"1361","DOI":"10.1016\/j.ejmech.2017.10.033","article-title":"1,4-Naphthoquinones potently inhibiting P2X7 receptor activity","volume":"143","author":"Faria","year":"2018","journal-title":"Eur. J. Med. Chem."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"5421","DOI":"10.1046\/j.1432-1327.2000.01606.x","article-title":"Investigation of the Alamar Blue (resazurin) fluorescent dye for the assessment of mammalian cell cytotoxicity","volume":"267","author":"Wilson","year":"2000","journal-title":"Eur J Biochem."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1186\/1758-2946-4-17","article-title":"Avogadro: An advanced semantic chemical editor, visualization, and analysis platform","volume":"4","author":"Hanwell","year":"2012","journal-title":"J. Cheminform."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<490::AID-JCC1>3.0.CO;2-P","article-title":"Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94","volume":"17","author":"Halgren","year":"1996","journal-title":"J. Comput. Chem."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1007\/s00894-007-0233-4","article-title":"Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements","volume":"13","author":"Stewart","year":"2007","journal-title":"J. Mol. Model."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-012-1667-x","article-title":"Optimization of parameters for semiempirical methods VI: More modifications to the NDDO approximations and re-optimization of parameters","volume":"19","author":"Stewart","year":"2013","journal-title":"J. Mol. Model."},{"key":"ref_44","unstructured":"Stewart, J.J.P. (2022, July 15). Stewart computational chemistry. Available online: http:\/\/openmopac.net."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"D480","DOI":"10.1093\/nar\/gkaa1100","article-title":"UniProt: The universal protein knowledgebase in 2021","volume":"49","author":"Bateman","year":"2021","journal-title":"Nucleic Acids Res."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"4673","DOI":"10.1093\/nar\/22.22.4673","article-title":"CLUSTAL W: Improving the sensitivity of progressive multiple sequence alignment through sequence weighting, position-specific gap penalties and weight matrix choice","volume":"22","author":"Thompson","year":"1994","journal-title":"Nucleic Acids Res."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1107\/S0021889892009944","article-title":"PROCHECK: A program to check the stereochemical quality of protein structures","volume":"26","author":"Laskowski","year":"1993","journal-title":"J. Appl. Crystallogr."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"W174","DOI":"10.1093\/nar\/gkv342","article-title":"I-TASSER server: New development for protein structure and function predictions","volume":"43","author":"Yang","year":"2015","journal-title":"Nucleic Acids Res."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1002\/prot.340080302","article-title":"Automated docking of substrates to proteins by simulated annealing","volume":"8","author":"Goodsell","year":"1990","journal-title":"Proteins Struct. Funct. Bioinforma."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"Trott","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general Amber force field","volume":"25","author":"Wang","year":"2004","journal-title":"J. Comput. Chem."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular dynamics with coupling to an external bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","article-title":"MMPBSA.py: An efficient program for end-state free energy calculations","volume":"8","author":"Miller","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"52","DOI":"10.3389\/fphar.2018.00052","article-title":"The P2X7 receptor in inflammatory diseases: Angel or demon?","volume":"9","author":"Savio","year":"2018","journal-title":"Front. Pharmacol."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1007\/s11302-021-09796-5","article-title":"Involvement of P2X7 receptors in chronic pain disorders","volume":"18","author":"Ren","year":"2022","journal-title":"Purinergic Signal."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"124","DOI":"10.3389\/fnmol.2020.00124","article-title":"The P2X7 Receptor: Central Hub of Brain Diseases","volume":"13","author":"Andrejew","year":"2020","journal-title":"Front. Mol. Neurosci."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"e12960","DOI":"10.1111\/sji.12960","article-title":"The potential involvement of P2X7 receptor in COVID-19 pathogenesis: A new therapeutic target?","volume":"93","author":"Pacheco","year":"2021","journal-title":"Scand. J. Immunol."},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"337","DOI":"10.1096\/fj.09-138883","article-title":"The P2X7 purinergic receptor: From physiology to neurological disorders","volume":"24","author":"Skaper","year":"2010","journal-title":"FASEB J."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"793","DOI":"10.3389\/fphar.2020.00793","article-title":"P2X7 in Cancer: From Molecular Mechanisms to Therapeutics","volume":"11","author":"Lara","year":"2020","journal-title":"Front. Pharmacol."}],"container-title":["Molecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/1420-3049\/28\/2\/590\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,10]],"date-time":"2025-10-10T18:01:52Z","timestamp":1760119312000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/1420-3049\/28\/2\/590"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,1,6]]},"references-count":61,"journal-issue":{"issue":"2","published-online":{"date-parts":[[2023,1]]}},"alternative-id":["molecules28020590"],"URL":"https:\/\/doi.org\/10.3390\/molecules28020590","relation":{},"ISSN":["1420-3049"],"issn-type":[{"value":"1420-3049","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,1,6]]}}}