{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,31]],"date-time":"2026-10-31T01:59:00Z","timestamp":1793411940365,"version":"4.5.0"},"reference-count":24,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,10,1]],"date-time":"2026-10-01T00:00:00Z","timestamp":1790812800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2026,10]]},"DOI":"10.1016\/j.compbiolchem.2026.109164","type":"journal-article","created":{"date-parts":[[2026,6,5]],"date-time":"2026-06-05T15:46:19Z","timestamp":1780674379000},"page":"109164","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"P1","title":["Non-covalent engagement of the cGAMP-binding pocket by STING inhibitor H-151: Characterization by molecular docking, Gaussian accelerated molecular dynamics, and MM-GBSA free energy analysis"],"prefix":"10.1016","volume":"124","author":[{"given":"\u00c7a\u011fr\u0131","family":"\u00d6zkurt","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2026.109164_bib1","doi-asserted-by":"crossref","first-page":"61","DOI":"10.1007\/s00011-025-02016-5","article-title":"APOE4 impairs autophagy and A\u03b2 clearance by microglial cells","volume":"74","author":"Bassal","year":"2025","journal-title":"Inflamm. Res."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib2","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1186\/s13321-021-00548-6","article-title":"ProLIF: a library to encode molecular interactions as fingerprints","volume":"13","author":"Bouysset","year":"2021","journal-title":"J. Chemin.-."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib3","doi-asserted-by":"crossref","first-page":"3518","DOI":"10.1021\/acs.jmedchem.1c01986","article-title":"Discovery of Non-Nucleotide Small-Molecule STING Agonists via Chemotype Hybridization","volume":"65","author":"Cherney","year":"2022","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib4","doi-asserted-by":"crossref","first-page":"1936","DOI":"10.1038\/s12276-024-01295-y","article-title":"Blockade of STING activation alleviates microglial dysfunction and a broad spectrum of Alzheimer\u2019s disease pathologies","volume":"56","author":"Chung","year":"2024","journal-title":"Exp. Mol. Med."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib5","doi-asserted-by":"crossref","DOI":"10.1038\/srep42717","article-title":"SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib6","doi-asserted-by":"crossref","DOI":"10.3389\/fimmu.2023.1130423","article-title":"Function and regulation of cGAS-STING signaling in infectious diseases","volume":"14","author":"Du","year":"2023","journal-title":"Front. Immunol."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib7","doi-asserted-by":"crossref","first-page":"3891","DOI":"10.1021\/acs.jcim.1c00203","article-title":"AutoDock vina 1.2.0: new docking methods, expanded force field, and python bindings","volume":"61","author":"Eberhardt","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib8","doi-asserted-by":"crossref","DOI":"10.1016\/j.mam.2025.101444","article-title":"cGAS-STING signaling in Alzheimer\u2019s disease: microglial mechanisms and therapeutic opportunities","volume":"107","author":"Fazal","year":"2026","journal-title":"Mol. Asp. Med."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib9","doi-asserted-by":"crossref","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","article-title":"The MM\/PBSA and MM\/GBSA methods to estimate ligand-binding affinities","volume":"10","author":"Genheden","year":"2015","journal-title":"Expert. Opin. Drug. Discov."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib10","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1038\/s41586-018-0287-8","article-title":"Targeting STING with covalent small-molecule inhibitors","volume":"559","author":"Haag","year":"2018","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2026.109164_bib11","doi-asserted-by":"crossref","first-page":"388","DOI":"10.1016\/S1474-4422(15)70016-5","article-title":"Neuroinflammation in Alzheimer\u2019s disease","volume":"14","author":"Heneka","year":"2015","journal-title":"Lancet Neurol."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib12","doi-asserted-by":"crossref","first-page":"788","DOI":"10.1038\/nature08476","article-title":"STING regulates intracellular DNA-mediated, type I interferon-dependent innate immunity","volume":"461","author":"Ishikawa","year":"2009","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2026.109164_bib13","doi-asserted-by":"crossref","first-page":"557","DOI":"10.1038\/s41586-022-04559-7","article-title":"Activation of STING by targeting a pocket in the transmembrane domain","volume":"604","author":"Lu","year":"2022","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2026.109164_bib14","doi-asserted-by":"crossref","first-page":"W469","DOI":"10.1093\/nar\/gkae254","article-title":"Deep-PK: deep learning for small molecule pharmacokinetic and toxicity prediction","volume":"52","author":"Myung","year":"2024","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib15","doi-asserted-by":"crossref","first-page":"1931","DOI":"10.1016\/j.immuni.2025.05.023","article-title":"The R136S mutation in the APOE3 gene confers resilience against tau pathology via inhibition of the cGAS-STING-IFN pathway","volume":"58","author":"Naguib","year":"2025","journal-title":"Immunity"},{"key":"10.1016\/j.compbiolchem.2026.109164_bib16","doi-asserted-by":"crossref","DOI":"10.1063\/5.0014475","article-title":"Scalable molecular dynamics on CPU and GPU architectures with NAMD","volume":"153","author":"Phillips","year":"2020","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib17","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1021\/acs.jmedchem.5b00104","article-title":"pkCSM: predicting small-molecule pharmacokinetic and toxicity properties using graph-based signatures","volume":"58","author":"Pires","year":"2015","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib18","doi-asserted-by":"crossref","first-page":"586","DOI":"10.1038\/nm.4106","article-title":"Type I interferons and microbial metabolites of tryptophan modulate astrocyte activity and central nervous system inflammation via the aryl hydrocarbon receptor","volume":"22","author":"Rothhammer","year":"2016","journal-title":"Nat. Med."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib19","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1038\/s41586-019-0998-5","article-title":"Cryo-EM structures of STING reveal its mechanism of activation by cyclic GMP-AMP","volume":"567","author":"Shang","year":"2019","journal-title":"Nature"},{"key":"10.1016\/j.compbiolchem.2026.109164_bib20","doi-asserted-by":"crossref","DOI":"10.1016\/j.brainres.2025.149784","article-title":"Therapeutic modulation of cGAS-STING pathway in neurodegeneration","volume":"1864","author":"Sharma","year":"2025","journal-title":"Brain Res."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib21","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1038\/s43587-026-01087-1","article-title":"The glycolytic metabolite phosphoenolpyruvate restricts cGAS-driven inflammation to promote healthy aging","volume":"6","author":"Song","year":"2026","journal-title":"Nat. Aging"},{"key":"10.1016\/j.compbiolchem.2026.109164_bib22","doi-asserted-by":"crossref","first-page":"786","DOI":"10.1126\/science.1232458","article-title":"Cyclic GMP-AMP synthase is a cytosolic DNA sensor that activates the type I interferon pathway","volume":"339","author":"Sun","year":"2013","journal-title":"Science"},{"key":"10.1016\/j.compbiolchem.2026.109164_bib23","doi-asserted-by":"crossref","first-page":"737","DOI":"10.1038\/s41593-023-01315-6","article-title":"Tau activation of microglial cGAS-IFN reduces MEF2C-mediated cognitive resilience","volume":"26","author":"Udeochu","year":"2023","journal-title":"Nat. Neurosci."},{"key":"10.1016\/j.compbiolchem.2026.109164_bib24","doi-asserted-by":"crossref","first-page":"826","DOI":"10.1126\/science.1229963","article-title":"Cyclic GMP-AMP is an endogenous second messenger in innate immune signaling by cytosolic DNA","volume":"339","author":"Wu","year":"2013","journal-title":"Science"}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126002902?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126002902?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,6,18]],"date-time":"2026-06-18T20:20:47Z","timestamp":1781814047000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126002902"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10]]},"references-count":24,"alternative-id":["S1476927126002902"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109164","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2026,10]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Non-covalent engagement of the cGAMP-binding pocket by STING inhibitor H-151: Characterization by molecular docking, Gaussian accelerated molecular dynamics, and MM-GBSA free energy analysis","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109164","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109164"}}