{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T19:27:58Z","timestamp":1780082878005,"version":"3.54.0"},"reference-count":62,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,5,1]],"date-time":"2026-05-01T00:00:00Z","timestamp":1777593600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100002383","name":"King Saud University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002383","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2026,5]]},"DOI":"10.1016\/j.jmgm.2026.109277","type":"journal-article","created":{"date-parts":[[2026,1,13]],"date-time":"2026-01-13T08:04:37Z","timestamp":1768291477000},"page":"109277","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":1,"special_numbering":"C","title":["Investigating the anti-Alzheimer potential of biogenic compounds from Zinc15 database as NMDA antagonist: An in-silico approach"],"prefix":"10.1016","volume":"144","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9064-2941","authenticated-orcid":false,"given":"Somdatta","family":"Chaudhari","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Asavari","family":"Shinde","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mukund","family":"Salunke","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shriram","family":"Bairagi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Azad","family":"Dhage","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pinkal","family":"Patel","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Vivek","family":"Rathod","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sandeep","family":"Pathare","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nojood","family":"Altwaijry","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohd Shahnawaz","family":"Khan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2026.109277_bib1","series-title":"Ageing and Dementia","first-page":"97","article-title":"The neuropathological diagnosis of Alzheimer disease","author":"Jellinger","year":"1998"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109277_bib2","doi-asserted-by":"crossref","first-page":"1265","DOI":"10.1161\/ATVBAHA.120.311911","article-title":"Vascular hypothesis of Alzheimer disease: topical review of mouse models","volume":"41","author":"Scheffer","year":"2021","journal-title":"Arterioscler. Thromb. Vasc. Biol."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109277_bib3","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.bmcl.2018.11.034","article-title":"New approaches for the treatment of Alzheimer's disease","volume":"29","author":"Fish","year":"2019","journal-title":"Bioorg. Med. Chem. Lett"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109277_bib4","article-title":"Theories of aging and the prevalence of Alzheimer's disease","volume":"2019","author":"Trevisan","year":"2019","journal-title":"BioMed Res. Int."},{"issue":"6","key":"10.1016\/j.jmgm.2026.109277_bib5","doi-asserted-by":"crossref","first-page":"746","DOI":"10.2174\/156720512801322564","article-title":"N-methyl D-aspartate (NMDA) receptor antagonists and memantine treatment for Alzheimer's disease, vascular dementia and Parkinson's disease","volume":"9","author":"Olivares","year":"2012","journal-title":"Curr. Alzheimer Res."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109277_bib6","doi-asserted-by":"crossref","first-page":"707","DOI":"10.1007\/s00213-012-2793-y","article-title":"Common influences of non-competitive NMDA receptor antagonists on the consolidation and reconsolidation of cocaine-cue memory","volume":"226","author":"Alaghband","year":"2013","journal-title":"Psychopharmacology (Berl)"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109277_bib7","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1016\/j.ejphar.2009.10.014","article-title":"Hippocampal NMDA receptors and anxiety: at the interface between cognition and emotion","volume":"626","author":"Barkus","year":"2010","journal-title":"Eur. J. Pharmacol."},{"issue":"8","key":"10.1016\/j.jmgm.2026.109277_bib8","doi-asserted-by":"crossref","first-page":"1351","DOI":"10.1111\/j.1460-9568.2011.07628.x","article-title":"Molecular basis of NMDA receptor functional diversity","volume":"33","author":"Paoletti","year":"2011","journal-title":"Eur. J. Neurosci."},{"issue":"7508","key":"10.1016\/j.jmgm.2026.109277_bib9","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1038\/nature13548","article-title":"NMDA receptor structures reveal subunit arrangement and pore architecture","volume":"511","author":"Lee","year":"2014","journal-title":"Nature"},{"issue":"6187","key":"10.1016\/j.jmgm.2026.109277_bib10","doi-asserted-by":"crossref","first-page":"992","DOI":"10.1126\/science.1251915","article-title":"Crystal structure of a heterotetrameric NMDA receptor ion channel","volume":"344","author":"Karakas","year":"2014","journal-title":"Science"},{"issue":"5965","key":"10.1016\/j.jmgm.2026.109277_bib11","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1038\/309261a0","article-title":"Voltage-dependent block by Mg2+ of NMDA responses in spinal cord neurones","volume":"309","author":"Mayer","year":"1984","journal-title":"Nature"},{"issue":"5950","key":"10.1016\/j.jmgm.2026.109277_bib12","doi-asserted-by":"crossref","first-page":"462","DOI":"10.1038\/307462a0","article-title":"Magnesium gates glutamate-activated channels in mouse central neurones","volume":"307","author":"Nowak","year":"1984","journal-title":"Nature"},{"issue":"6407","key":"10.1016\/j.jmgm.2026.109277_bib13","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1038\/361031a0","article-title":"A synaptic model of memory: long-term potentiation in the hippocampus","volume":"361","author":"Bliss","year":"1993","journal-title":"Nature"},{"issue":"2","key":"10.1016\/j.jmgm.2026.109277_bib14","doi-asserted-by":"crossref","first-page":"279","DOI":"10.1016\/j.neuron.2014.03.030","article-title":"Extrasynaptic NMDA receptor involvement in central nervous system disorders","volume":"82","author":"Parsons","year":"2014","journal-title":"Neuron"},{"issue":"6","key":"10.1016\/j.jmgm.2026.109277_bib15","article-title":"Donepezil for dementia due to Alzheimer's disease","author":"Birks","year":"2018","journal-title":"Cochrane Database Syst. Rev."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109277_bib16","article-title":"Memantine for dementia","author":"McShane","year":"2019","journal-title":"Cochrane Database Syst. Rev."},{"issue":"9","key":"10.1016\/j.jmgm.2026.109277_bib17","article-title":"Cholinesterase inhibitors for mild cognitive impairment","author":"Russ","year":"2012","journal-title":"Cochrane Database Syst. Rev."},{"issue":"127","key":"10.1016\/j.jmgm.2026.109277_bib18","first-page":"45","article-title":"The tolerability and safety of cholinesterase inhibitors in the treatment of dementia","author":"Inglis","year":"2002","journal-title":"Int J Clin Pract Suppl"},{"issue":"3","key":"10.1016\/j.jmgm.2026.109277_bib19","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1016\/j.jalz.2011.02.011","article-title":"Effects of Food and Drug Administration-approved medications for Alzheimer's disease on clinical progression","volume":"8","author":"Mielke","year":"2012","journal-title":"Alzheimer's Dement."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109277_bib20","article-title":"Memantine for dementia","volume":"2019","author":"McShane","year":"1996","journal-title":"Cochrane Database Syst. Rev."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109277_bib21","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0123289","article-title":"Memantine monotherapy for Alzheimer's disease: a systematic review and meta-analysis","volume":"10","author":"Matsunaga","year":"2015","journal-title":"PLoS One"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109277_bib22","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0123289","article-title":"Memantine monotherapy for Alzheimer's disease: a systematic review and meta-analysis","volume":"10","author":"Matsunaga","year":"2015","journal-title":"PLoS One"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109277_bib23","doi-asserted-by":"crossref","first-page":"444","DOI":"10.1016\/j.jalz.2013.12.018","article-title":"Health-care use and cost in dementia caregivers: longitudinal results from the Predictors Caregiver Study","volume":"11","author":"Zhu","year":"2015","journal-title":"Alzheimer's Dement."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109277_bib24","doi-asserted-by":"crossref","first-page":"329","DOI":"10.1001\/archneurol.2008.570","article-title":"Total and regional adiposity and cognitive change in older adults: the Health, Aging and Body Composition (ABC) study","volume":"66","author":"Kanaya","year":"2009","journal-title":"Arch. Neurol."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109277_bib25","doi-asserted-by":"crossref","first-page":"180","DOI":"10.1016\/j.jalz.2011.02.011","article-title":"Effects of Food and Drug Administration-approved medications for Alzheimer's disease on clinical progression","volume":"8","author":"Mielke","year":"2012","journal-title":"Alzheimer's Dement."},{"issue":"23","key":"10.1016\/j.jmgm.2026.109277_bib26","doi-asserted-by":"crossref","DOI":"10.3390\/ijms232314835","article-title":"The neuroprotective potentiality of flavonoids on Alzheimer's disease","volume":"23","author":"Calderaro","year":"2022","journal-title":"Int. J. Mol. Sci."},{"key":"10.1016\/j.jmgm.2026.109277_bib27","doi-asserted-by":"crossref","first-page":"27","DOI":"10.1016\/j.neuropharm.2013.07.004","article-title":"Therapeutics of Alzheimer's disease: past, present and future","volume":"76","author":"Anand","year":"2014","journal-title":"Neuropharmacology"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109277_bib28","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/ptr.1280","article-title":"Plants with traditional uses and activities, relevant to the management of Alzheimer's disease and other cognitive disorders","volume":"17","author":"Howes","year":"2003","journal-title":"Phytother Res.: An international journal devoted to pharmacological and toxicological evaluation of natural product derivatives"},{"key":"10.1016\/j.jmgm.2026.109277_bib29","series-title":"Investigating Antialzheimer Potential of Biogenic Compounds from Zinc 15 Database as NMDA Antagonist: a Insilico Approach","author":"Chaudhari","year":"2023"},{"key":"10.1016\/j.jmgm.2026.109277_bib30","doi-asserted-by":"crossref","DOI":"10.3389\/fphar.2024.1531288","article-title":"Mechanistic insight of curcumin: a potential pharmacological candidate for epilepsy","volume":"15","author":"Khatoon","year":"2025","journal-title":"Front. Pharmacol."},{"issue":"9","key":"10.1016\/j.jmgm.2026.109277_bib31","doi-asserted-by":"crossref","DOI":"10.3390\/biom12091310","article-title":"Ginsenoside and its therapeutic potential for cognitive impairment","volume":"12","author":"Feng","year":"2022","journal-title":"Biomolecules"},{"key":"10.1016\/j.jmgm.2026.109277_bib32","doi-asserted-by":"crossref","DOI":"10.3389\/fnagi.2014.00216","article-title":"Huperzine A: is it an effective disease-modifying drug for alzheimer's disease?","volume":"6","author":"Qian","year":"2014","journal-title":"Front. Aging Neurosci."},{"key":"10.1016\/j.jmgm.2026.109277_bib33","doi-asserted-by":"crossref","first-page":"2509","DOI":"10.2147\/NDT.S114846","article-title":"Role of berberine in Alzheimer's disease","volume":"12","author":"Cai","year":"2016","journal-title":"Neuropsychiatric Dis. Treat."},{"key":"10.1016\/j.jmgm.2026.109277_bib34","doi-asserted-by":"crossref","first-page":"218","DOI":"10.3389\/fnagi.2014.00218","article-title":"Neuroprotective effects of resveratrol in Alzheimer disease pathology","volume":"6","author":"Rege","year":"2014","journal-title":"Front. Aging Neurosci."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109277_bib35","doi-asserted-by":"crossref","first-page":"521","DOI":"10.3233\/JAD-170161","article-title":"Bryostatin effects on cognitive function and PKC\u025b in Alzheimer's Disease phase IIa and expanded access trials","volume":"58","author":"Nelson","year":"2017","journal-title":"J. Alzheimers Dis."},{"issue":"7","key":"10.1016\/j.jmgm.2026.109277_bib36","article-title":"Marine toxins, neurodegeneration and neuroprotection","volume":"3","author":"Novelli","year":"2011","journal-title":"Am. J. Neuroprio\u0142ec. Meuroregen"},{"key":"10.1016\/j.jmgm.2026.109277_bib37","doi-asserted-by":"crossref","first-page":"2096","DOI":"10.1007\/s11064-011-0533-z","article-title":"Protective effects of walnut extract against amyloid beta peptide-induced cell death and oxidative stress in PC12 cells","volume":"36","author":"Muthaiyah","year":"2011","journal-title":"Neurochem. Res."},{"key":"10.1016\/j.jmgm.2026.109277_bib38","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2019.127660","article-title":"Computational screening of promising beta-secretase 1 inhibitors through multi-step molecular docking and molecular dynamics simulations-pharmacoinformatics approach","volume":"1205","author":"Gupta","year":"2020","journal-title":"J. Mol. Struct."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109277_bib39","doi-asserted-by":"crossref","first-page":"983","DOI":"10.1016\/j.neuron.2016.01.016","article-title":"Positive allosteric modulators of GluN2A-containing NMDARs with distinct modes of action and impacts on circuit function","volume":"89","author":"Hackos","year":"2016","journal-title":"Neuron"},{"key":"10.1016\/j.jmgm.2026.109277_bib40","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2020.128271","article-title":"Identification of potential human COX-2 inhibitors using computational modeling and molecular dynamics simulations","volume":"1216","author":"Beura","year":"2020","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.jmgm.2026.109277_bib41","doi-asserted-by":"crossref","first-page":"627","DOI":"10.1007\/978-1-4939-7000-1_26","article-title":"Protein Data Bank (PDB): the single global macromolecular structure archive","author":"Burley","year":"2017","journal-title":"Protein crystallography: methods and protocols"},{"issue":"16","key":"10.1016\/j.jmgm.2026.109277_bib42","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"issue":"14","key":"10.1016\/j.jmgm.2026.109277_bib43","doi-asserted-by":"crossref","first-page":"5083","DOI":"10.1080\/07391102.2020.1784796","article-title":"In silico screening of glycogen synthase kinase-3\u03b2 targeted ligands against acetylcholinesterase and its probable relevance to Alzheimer's disease","volume":"39","author":"Jabir","year":"2021","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.jmgm.2026.109277_bib44","series-title":"Proceedings of the 2006 ACM\/IEEE Conference on Supercomputing","article-title":"Scalable algorithms for molecular dynamics simulations on commodity clusters","author":"Bowers","year":"2006"},{"key":"10.1016\/j.jmgm.2026.109277_bib45","first-page":"1","article-title":"Desmond performance on a cluster of multicore processors","volume":"1","author":"Chow","year":"2008","journal-title":"Simulation"},{"issue":"5","key":"10.1016\/j.jmgm.2026.109277_bib46","doi-asserted-by":"crossref","first-page":"1509","DOI":"10.1021\/ct900587b","article-title":"Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the OPLS force field","volume":"6","author":"Shivakumar","year":"2010","journal-title":"J. Chem. Theor. Comput."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109277_bib47","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."},{"issue":"4177","key":"10.1016\/j.jmgm.2026.109277_bib48","first-page":"10","article-title":"Constant pressure molecular dynamics algorithms","volume":"101","author":"Martyna","year":"1994","journal-title":"J. Chem. Phys."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109277_bib49","doi-asserted-by":"crossref","first-page":"2635","DOI":"10.1063\/1.463940","article-title":"Nos\u00e9\u2013Hoover chains: the canonical ensemble via continuous dynamics","volume":"97","author":"Martyna","year":"1992","journal-title":"J. Chem. Phys."},{"issue":"2\u20133","key":"10.1016\/j.jmgm.2026.109277_bib50","doi-asserted-by":"crossref","first-page":"73","DOI":"10.1016\/0010-4655(96)00016-1","article-title":"Ewald summation techniques in perspective: a survey","volume":"95","author":"Toukmaji","year":"1996","journal-title":"Comput. Phys. Commun."},{"key":"10.1016\/j.jmgm.2026.109277_bib51","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2023.137202","article-title":"Benzylpyrazolyl naphthoquinones as potential VEGFR-2, GPCR and PPAR inhibitors: synthesis, anti-cancer evaluation, molecular docking and DFT studies","volume":"1301","author":"Patil","year":"2024","journal-title":"J. Mol. Struct."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109277_bib52","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1080\/14786419.2023.2202398","article-title":"Exploration of limonoids for their broad spectrum antiviral potential via DFT, molecular docking and molecular dynamics simulation approach","volume":"38","author":"Rochlani","year":"2024","journal-title":"Nat. Prod. Res."},{"issue":"20","key":"10.1016\/j.jmgm.2026.109277_bib53","doi-asserted-by":"crossref","first-page":"10688","DOI":"10.1080\/07391102.2023.2258407","article-title":"Identification of hits as anti-obesity agents against human pancreatic lipase via docking, drug-likeness, in-silico ADME (T), pharmacophore, DFT, molecular dynamics, and MM\/PB (GB) SA analysis","volume":"42","author":"Choudhari","year":"2024","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.jmgm.2026.109277_bib54","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2023.137288","article-title":"Biological evaluation, molecular modeling and dynamic simulation of IDQ bulk and IDQNPs: Organo nano-bio interface in the medical field","volume":"1301","author":"Salunkhe","year":"2024","journal-title":"J. Mol. Struct."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109277_bib55","doi-asserted-by":"crossref","first-page":"297","DOI":"10.1021\/ct700248k","article-title":"Performance of B3LYP density functional methods for a large set of organic molecules","volume":"4","author":"Tirado-Rives","year":"2008","journal-title":"J. Chem. Theor. Comput."},{"issue":"18","key":"10.1016\/j.jmgm.2026.109277_bib56","doi-asserted-by":"crossref","first-page":"3297","DOI":"10.1039\/b508541a","article-title":"Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: design and assessment of accuracy","volume":"7","author":"Weigend","year":"2005","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109277_bib57","doi-asserted-by":"crossref","DOI":"10.1002\/wcms.1606","article-title":"Software update: the ORCA program system\u2014Version 5.0","volume":"12","author":"Neese","year":"2022","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109277_bib58","doi-asserted-by":"crossref","first-page":"1335","DOI":"10.1021\/acs.jchemed.0c00959","article-title":"Computational chemistry activities with Avogadro and ORCA","volume":"98","author":"Snyder","year":"2021","journal-title":"J. Chem. Educ."},{"key":"10.1016\/j.jmgm.2026.109277_bib59","doi-asserted-by":"crossref","DOI":"10.1016\/j.bmcl.2023.129551","article-title":"Design, synthesis and antitubercular assessment of 1, 2, 3-triazole incorporated thiazolylcarboxylate derivatives","volume":"97","author":"Bakale","year":"2024","journal-title":"Bioorg. Med. Chem. Lett"},{"issue":"6","key":"10.1016\/j.jmgm.2026.109277_bib63","doi-asserted-by":"crossref","first-page":"4157","DOI":"10.1080\/10406638.2023.2247117","article-title":"Synthesis, biological evaluation, and computational studies of 6-fluoro-3-(piperidin-4-yl)-1, 2-benzisoxazole sulfonamide conjugates","volume":"44","author":"Kilbile","year":"2024","journal-title":"Polycycl. Aromat. Compd."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109277_bib62","doi-asserted-by":"crossref","first-page":"1151","DOI":"10.1007\/s42250-023-00766-5","article-title":"Identification of potential hits against fungal lysine deacetylase Rpd3 via molecular docking, molecular dynamics simulation, DFT, in-silico ADMET and drug-likeness assessment","volume":"7","author":"Rathod","year":"2024","journal-title":"Chem. Afr."},{"key":"10.1016\/j.jmgm.2026.109277_bib60","article-title":"Structural characterization, DFT calculations, ADMET studies, antibiotic potentiating activity, evaluation of efflux pump inhibition and molecular docking of chalcone (E)-1-(2-hydroxy-3, 4, 6-trimethoxyphenyl)-3-(4-methoxyphenyl) prop-2-en-1-one","volume":"1227","author":"da Cunha Xavier","year":"2021","journal-title":"J. Mol. Struct."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326000033?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326000033?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T08:15:31Z","timestamp":1772525731000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326326000033"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5]]},"references-count":62,"alternative-id":["S1093326326000033"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109277","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,5]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Investigating the anti-Alzheimer potential of biogenic compounds from Zinc15 database as NMDA antagonist: An in-silico approach","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109277","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109277"}}