{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T14:06:59Z","timestamp":1788876419418,"version":"build-2803163510"},"reference-count":56,"publisher":"American Chemical Society (ACS)","issue":"35","license":[{"start":{"date-parts":[[2026,8,25]],"date-time":"2026-08-25T00:00:00Z","timestamp":1787616000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001412","name":"Council of Scientific and Industrial Research, India","doi-asserted-by":"publisher","award":["21\/1193\/25\/EMR-II"],"award-info":[{"award-number":["21\/1193\/25\/EMR-II"]}],"id":[{"id":"10.13039\/501100001412","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100013225","name":"Academy of Scientific and Innovative Research","doi-asserted-by":"publisher","award":["NA"],"award-info":[{"award-number":["NA"]}],"id":[{"id":"10.13039\/501100013225","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,9,8]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Organophosphorus nerve agents exert their toxicity by irreversibly inhibiting acetylcholinesterase, disrupting neurotransmission in both the central and peripheral nervous systems. Consequently, rapid and reliable recognition of these agents is crucial for timely detection and mitigation. Herein, we investigate size-selective host\u2013guest interactions between a supramolecular pinwheel and a modeled tetracene-based host with G-series nerve agents as guests, using density functional theory (DFT) at the M06-2X-D3\/6-31+G(d) level. The computational results demonstrated that the G-series nerve agent Tabun (GA) exhibits stronger affinity and higher selectivity for encapsulation with the supramolecular pinwheel host. Similarly, Soman (GD) and Cyclosarin (GF) are effectively encapsulated within the electron-rich tetracene-based host cavity, with higher binding energies than those of the congener nerve agents. All host\u2013guest complexes are thermodynamically favorable. Stabilization arises from multiple noncovalent interactions, including C\u2013H\u00b7\u00b7\u00b7F, C\u2013H\u00b7\u00b7\u00b7O hydrogen bonding, C\u2013H\u00b7\u00b7\u00b7\u03c0 interactions, and van der Waals forces, along with structural complementarity between host and guest. Noncovalent interactions are characterized using molecular electrostatic potential (MESP) surface topography and atoms-in-molecules (AIM) analysis, in conjunction with the reduced density gradient (RDG) method for noncovalent interaction visualization. Energy decomposition analysis further elucidates the nature and contributions of interactions governing the stability of these encapsulated complexes.<\/jats:p>","DOI":"10.1021\/acsomega.6c05223","type":"journal-article","created":{"date-parts":[[2026,9,1]],"date-time":"2026-09-01T01:24:18Z","timestamp":1788225858000},"page":"52994-53009","source":"Crossref","is-referenced-by-count":0,"title":["Size Selective\nRecognition of G-Series Nerve\nAgents via Aryl\u2013C\u2013H Interactions with the Supramolecular\nPinwheel and Tetracene-Based Host: A Computational Study"],"prefix":"10.1021","volume":"11","author":[{"given":"Dipankar","family":"Das","sequence":"first","affiliation":[{"name":"CSIR-Central Salt & Marine Chemicals Research Institute , , , ,","place":["Bhavnagar, Gujarat, India, 364002"]},{"name":"Academy of Scientific and Innovative Research (AcSIR) , , ,","place":["Ghaziabad, Uttar Pradesh, India, 201002"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4436-3618","authenticated-orcid":true,"given":"Rabindranath","family":"Lo","sequence":"additional","affiliation":[{"name":"Czech Academy of Sciences , , Flemingovo na\u0301m. 542\/2 , ,","place":["Prague, Czech Republic, 6 160 00"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bishwajit","family":"Ganguly","sequence":"additional","affiliation":[{"name":"CSIR-Central Salt & Marine Chemicals Research Institute , , , ,","place":["Bhavnagar, Gujarat, India, 364002"]},{"name":"Academy of Scientific and Innovative Research (AcSIR) , , ,","place":["Ghaziabad, Uttar Pradesh, India, 201002"]},{"name":"CSIR-Central Glass and Ceramic Research Institute , ,","place":["Kolkata, India, 700032"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,8,25]]},"reference":[{"issue":"4","key":"2026090809101773100_cit1","doi-asserted-by":"publisher","first-page":"233","DOI":"10.1038\/s41583-023-00677-x","article-title":"Basal Forebrain\nCholinergic Signalling: Development, Connectivity and Roles in Cognition","volume":"24","author":"Ananth","year":"2023","journal-title":"Nat. Rev. Neurosci."},{"issue":"4","key":"2026090809101773100_cit2","doi-asserted-by":"publisher","first-page":"294","DOI":"10.1038\/35067589","article-title":"Acetylcholinesterase\u2500New\nRoles for an Old Actor","volume":"2","author":"Soreq","year":"2001","journal-title":"Nat. Rev. Neurosci."},{"issue":"1\u20133","key":"2026090809101773100_cit3","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1016\/j.cbi.2010.01.042","article-title":"Acetylcholinesterase: From 3D Structure\nto Function","volume":"187","author":"Dvir","year":"2010","journal-title":"Chem. Biol. Interact."},{"issue":"5022","key":"2026090809101773100_cit4","doi-asserted-by":"publisher","first-page":"872","DOI":"10.1126\/science.1678899","article-title":"Atomic Structure of Acetylcholinesterase\nfrom Torpedo Californica: A Prototypic Acetylcholine-Binding Protein","volume":"253","author":"Sussman","year":"1991","journal-title":"Science"},{"issue":"1","key":"2026090809101773100_cit5","doi-asserted-by":"publisher","first-page":"116","DOI":"10.1016\/j.neuron.2012.08.036","article-title":"Acetylcholine\nas a Neuromodulator:\nCholinergic Signaling Shapes Nervous System Function and Behavior","volume":"76","author":"Picciotto","year":"2012","journal-title":"Neuron"},{"issue":"5","key":"2026090809101773100_cit6","doi-asserted-by":"publisher","first-page":"873","DOI":"10.1021\/acschemneuro.8b00148","article-title":"Nerve Agents: What\nThey Are, How\nThey Work, How to Counter Them","volume":"9","author":"Costanzi","year":"2018","journal-title":"ACS Chem. Neurosci."},{"issue":"9","key":"2026090809101773100_cit7","doi-asserted-by":"publisher","first-page":"5345","DOI":"10.1021\/cr100193y","article-title":"Destruction\nand Detection of Chemical Warfare Agents","volume":"111","author":"Kim","year":"2011","journal-title":"Chem.\nRev."},{"issue":"12","key":"2026090809101773100_cit8","doi-asserted-by":"publisher","first-page":"1405","DOI":"10.1021\/acs.chemrestox.8b00294","article-title":"Structural\nInsights of Stereospecific Inhibition of Human Acetylcholinesterase\nby VX and Subsequent Reactivation by HI-6","volume":"31","author":"Bester","year":"2018","journal-title":"Chem.\nRes. Toxicol."},{"issue":"8","key":"2026090809101773100_cit9","doi-asserted-by":"publisher","first-page":"4465","DOI":"10.1039\/C9RA08599H","article-title":"Recent Developments on Oximes to Improve the Blood\nBrain Barrier Penetration for the Treatment of Organophosphorus Poisoning:\nA Review","volume":"10","author":"Norrrahim","year":"2020","journal-title":"RSC Adv."},{"issue":"1","key":"2026090809101773100_cit10","doi-asserted-by":"publisher","first-page":"51","DOI":"10.1016\/0163-7258(93)90066-M","article-title":"Organophosphate\nPoisoning","volume":"58","author":"Marrs","year":"1993","journal-title":"Pharmacol. 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Chem."},{"issue":"6","key":"2026090809101773100_cit14","doi-asserted-by":"publisher","first-page":"393","DOI":"10.1002\/(SICI)1099-1263(199811\/12)18:6&lt;393:AID-JAT528&gt;3.0.CO;2-0","article-title":"Review of Health\nConsequences from High-, Intermediate-\nand Low-Level Exposure to Organophosphorus Nerve Agents","volume":"18","author":"Brown","year":"1998","journal-title":"J. Appl. 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Mass Spectrom."},{"issue":"3","key":"2026090809101773100_cit17","doi-asserted-by":"publisher","first-page":"179","DOI":"10.1093\/jat\/bky085","article-title":"The Application of a Single-Column GC-MS-MS Method\nfor the Rapid Analysis of Chemical Warfare Agents and Breakdown Products","volume":"43","author":"Young","year":"2019","journal-title":"J. Anal. Toxicol."},{"issue":"1","key":"2026090809101773100_cit18","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-24647-y","article-title":"Precisely\nPredicting the 1H and 13C NMR Chemical Shifts in New Types of Nerve\nAgents and Building Spectra Database","volume":"12","author":"Jeong","year":"2022","journal-title":"Sci. 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