{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T16:16:59Z","timestamp":1788538619182,"version":"build-2803163510"},"reference-count":49,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"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":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2026,11]]},"DOI":"10.1016\/j.jmgm.2026.109544","type":"journal-article","created":{"date-parts":[[2026,8,14]],"date-time":"2026-08-14T15:59:41Z","timestamp":1786723181000},"page":"109544","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"C","title":["In silico approximation of the interactions of acetogenins isolated from the root of Annona purpurea with the mitochondrial complex I"],"prefix":"10.1016","volume":"148","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-0669-2214","authenticated-orcid":false,"given":"Jorge Santiago","family":"Chapula-Molina","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9828-9388","authenticated-orcid":false,"given":"Lisa Dalla","family":"Via","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4375-6217","authenticated-orcid":false,"given":"Hortensia","family":"Parra-Delgado","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2026.109544_b1","series-title":"\u00c1rboles de Minatitl\u00e1n, Colima: Gu\u00eda de usos tradicionales","author":"Ruiz Villareal","year":"2016"},{"issue":"7","key":"10.1016\/j.jmgm.2026.109544_b2","doi-asserted-by":"crossref","first-page":"2015","DOI":"10.1016\/S0031-9422(98)00376-8","article-title":"Two new 7-dehydroaporphine alkaloids and antiplatelet action aporphines from the leaves of Annona purpurea","volume":"49","author":"Chang","year":"1998","journal-title":"Phytochemistry"},{"issue":"06","key":"10.1016\/j.jmgm.2026.109544_b3","doi-asserted-by":"crossref","first-page":"425","DOI":"10.1055\/a-1111-9566","article-title":"Anti-amoebic activity of leaf extracts and aporphine alkaloids obtained from Annona purpurea","volume":"86","author":"D\u00edaz-God\u00ednez","year":"2020","journal-title":"Planta Med."},{"issue":"7","key":"10.1016\/j.jmgm.2026.109544_b4","article-title":"Configurational study of an aporphine alkaloid from Annona purpurea","volume":"13","author":"Ontiveros-Rodr\u00edguez","year":"2018","journal-title":"Nat. Prod. Commun."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109544_b5","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1186\/s11658-018-0082-4","article-title":"The norpurpureine alkaloid from Annona purpurea inhibits human platelet activation in vitro","volume":"23","author":"S\u00e1nchez","year":"2018","journal-title":"Cell. Mol. Biol. Lett."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109544_b6","doi-asserted-by":"crossref","first-page":"1379","DOI":"10.1002\/hlca.19930760324","article-title":"Novel acetogenins from the leaves of Annona purpurea","volume":"76","author":"Cepleanu","year":"1993","journal-title":"Helv. Chim. Acta"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109544_b7","doi-asserted-by":"crossref","first-page":"167","DOI":"10.1016\/j.foodchem.2010.02.034","article-title":"Screening of vegetables and fruits from Panama for rich sources of lutein and zeaxanthin","volume":"122","author":"Murillo","year":"2010","journal-title":"Food Chem."},{"issue":"8","key":"10.1016\/j.jmgm.2026.109544_b8","doi-asserted-by":"crossref","first-page":"1870","DOI":"10.3390\/ijms20081870","article-title":"Cytotoxic acetogenins from the roots of Annona purpurea","volume":"20","author":"Hern\u00e1ndez-Fuentes","year":"2019","journal-title":"Int. J. Mol. Sci."},{"issue":"04","key":"10.1016\/j.jmgm.2026.109544_b9","doi-asserted-by":"crossref","first-page":"322","DOI":"10.1055\/s-0030-1250406","article-title":"Annomontine, an alkaloid isolated from Annona purpurea , has anxiolytic-like effects in the elevated plus-maze","volume":"77","author":"Rej\u00f3n-Orantes","year":"2011","journal-title":"Planta Med."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109544_b10","first-page":"99","article-title":"In-vitro cytotoxicity\/anti-radical capability and structural characterization by GC-MS\/1H-13C-NMR of the leaves essential oils of young\/old trees of Annona purpurea Moc. & Sess\u00e9 ex Dunal from Repel\u00f3n (Atl\u00e1ntico, Colombia)","volume":"15","author":"Mu\u00f1oz-Acevedo","year":"2016","journal-title":"Bol. Latinoam. Caribe Plantas Med. Arom\u00e1t."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109544_b11","doi-asserted-by":"crossref","first-page":"823","DOI":"10.1016\/S0031-9422(98)00553-6","article-title":"Purpuracenin: a new cytotoxic adjacent bis-tetrahydrofuran annonaceous acetogenin from the seeds of Annona purpurea","volume":"50","author":"Ch\u00e1vez","year":"1999","journal-title":"Phytochemistry"},{"issue":"5","key":"10.1016\/j.jmgm.2026.109544_b12","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1021\/np970410+","article-title":"Purpurediolin and purpurenin, two new cytotoxic adjacent bis-tetrahydrofuran annonaceous acetogenins from the seeds of Annona purpurea","volume":"61","author":"Ch\u00e1vez","year":"1998","journal-title":"J. Nat. Prod."},{"issue":"6","key":"10.1016\/j.jmgm.2026.109544_b13","doi-asserted-by":"crossref","first-page":"746","DOI":"10.1021\/np990548n","article-title":"New alkaloids from Annona purpurea","volume":"63","author":"Chang","year":"2000","journal-title":"J. Nat. Prod."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109544_b14","doi-asserted-by":"crossref","first-page":"504","DOI":"10.1021\/np980406d","article-title":"Annonaceous acetogenins: Recent progress","volume":"62","author":"Alali","year":"1999","journal-title":"J. Nat. Prod."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109544_b15","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1039\/B500186M","article-title":"Acetogenins from annonaceae: recent progress in isolation, synthesis and mechanisms of action","volume":"22","author":"Bermejo","year":"2005","journal-title":"Nat. Prod. Rep."},{"key":"10.1016\/j.jmgm.2026.109544_b16","series-title":"Progress in the Chemistry of Organic Natural Products 101","doi-asserted-by":"crossref","first-page":"113","DOI":"10.1007\/978-3-319-22692-7_2","article-title":"Acetogenins from annonaceae","volume":"Vol. 101","author":"Liaw","year":"2016"},{"issue":"7","key":"10.1016\/j.jmgm.2026.109544_b17","doi-asserted-by":"crossref","first-page":"1087","DOI":"10.1016\/S0031-9422(97)00917-5","article-title":"Natural acetogenins from annonaceae, synthesis and mechanisms of action","volume":"48","author":"Carmen Zafra-Polo","year":"1998","journal-title":"Phytochemistry"},{"issue":"3","key":"10.1016\/j.jmgm.2026.109544_b18","doi-asserted-by":"crossref","DOI":"10.1016\/j.jbc.2022.101602","article-title":"Cryo-electron microscopy reveals how acetogenins inhibit mitochondrial respiratory complex I","volume":"298","author":"Grba","year":"2022","journal-title":"J. Biol. Chem."},{"issue":"S1","key":"10.1016\/j.jmgm.2026.109544_b19","doi-asserted-by":"crossref","first-page":"S11","DOI":"10.1186\/1472-6807-13-S1-S11","article-title":"DINC: A new AutoDock-based protocol for docking large ligands","volume":"13","author":"Dhanik","year":"2013","journal-title":"BMC Struct. Biol."},{"key":"10.1016\/j.jmgm.2026.109544_b20","doi-asserted-by":"crossref","DOI":"10.1002\/pro.70472","article-title":"Expanding the therapeutic landscape of PDE10A inhibition through alchemical absolute binding free energy calculations and in-vitro evaluation","volume":"35","author":"Sharma","year":"2026","journal-title":"Prot. Sci."},{"key":"10.1016\/j.jmgm.2026.109544_b21","doi-asserted-by":"crossref","first-page":"4415","DOI":"10.1039\/D5MD00361J","article-title":"EGFR AP : a predictive machine learning model for assessing small molecule activity against the epidermal growth factor receptor","volume":"16","author":"Gupta","year":"2025","journal-title":"RSC Med. Chem."},{"key":"10.1016\/j.jmgm.2026.109544_b22","doi-asserted-by":"crossref","DOI":"10.1016\/j.bbrc.2025.151575","article-title":"Determining the effect of natural compounds on mutations of pyrazinamidase in multidrug-resistant tuberculosis: Illuminating the dark tunnel","volume":"756","author":"Singh","year":"2025","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"10.1016\/j.jmgm.2026.109544_b23","doi-asserted-by":"crossref","DOI":"10.1016\/j.abb.2025.110643","article-title":"Decoding ROCK1 inhibition: A comprehensive computational analysis of key binding determinants for rational design of novel neurotherapeutics","volume":"775","author":"Gupta","year":"2026","journal-title":"Arch. Biochem. Biophys."},{"key":"10.1016\/j.jmgm.2026.109544_b24","doi-asserted-by":"crossref","first-page":"5216","DOI":"10.1021\/acs.jcim.5c00625","article-title":"Refining the trapping of therapeutic agent silybin A in functionalized \u03b2 - and \u03b3 -cyclodextrin cavitands for improved supramolecular complexation","volume":"65","author":"Kumar","year":"2025","journal-title":"J. Chem. Inf. Model."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109544_b25","doi-asserted-by":"crossref","first-page":"54","DOI":"10.1021\/acs.jcim.5b00603","article-title":"An automated strategy for binding-pose selection and docking assessment in structure-based drug design","volume":"56","author":"Ballante","year":"2016","journal-title":"J. Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2026.109544_b26","doi-asserted-by":"crossref","first-page":"429","DOI":"10.1146\/annurev-biophys-042910-155245","article-title":"Biomolecular simulation: A computational microscope for molecular biology","volume":"41","author":"Dror","year":"2012","journal-title":"Annu. Rev. Biophys."},{"issue":"13","key":"10.1016\/j.jmgm.2026.109544_b27","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF chimera\u2014A visualization system for exploratory research and analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"issue":"16","key":"10.1016\/j.jmgm.2026.109544_b28","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."},{"key":"10.1016\/j.jmgm.2026.109544_b29","series-title":"ChemDraw","author":"PerkinElmer Informatics","year":"2024"},{"key":"10.1016\/j.jmgm.2026.109544_b30","series-title":"User guide AutoDock version 4.2 updated for version 4.2.6","author":"Morris","year":"2014"},{"issue":"8","key":"10.1016\/j.jmgm.2026.109544_b31","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."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109544_b32","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":"2010","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.jmgm.2026.109544_b33","series-title":"The pymol molecular graphics system, version 2.6.2","author":"Schr\u00f6dinger","year":"2020"},{"issue":"11","key":"10.1016\/j.jmgm.2026.109544_b34","doi-asserted-by":"crossref","first-page":"3315","DOI":"10.1021\/jm051197e","article-title":"MolDock: A new technique for high-accuracy molecular docking","volume":"49","author":"Thomsen","year":"2006","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.jmgm.2026.109544_b35","series-title":"BIOVIA discovery studio, release 2024","author":"Syst\u00e8mes","year":"2023"},{"key":"10.1016\/j.jmgm.2026.109544_b36","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","article-title":"GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers","volume":"1\u20132","author":"Abraham","year":"2015","journal-title":"SoftwareX"},{"issue":"8","key":"10.1016\/j.jmgm.2026.109544_b37","doi-asserted-by":"crossref","first-page":"1950","DOI":"10.1002\/prot.22711","article-title":"Improved side-chain torsion potentials for the Amber ff99SB protein force field","volume":"78","author":"Lindorff-Larsen","year":"2010","journal-title":"Proteins: Struct. Funct. Bioinform."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109544_b38","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1186\/1756-0500-5-367","article-title":"ACPYPE - AnteChamber PYthon parser interfacE","volume":"5","author":"Sousa Da Silva","year":"2012","journal-title":"BMC Res. Notes"},{"key":"10.1016\/j.jmgm.2026.109544_b39","doi-asserted-by":"crossref","first-page":"6281","DOI":"10.1021\/acs.jctc.1c00645","article-title":"gmx_MMPBSA: A new tool to perform end-state free energy calculations with GROMACS","volume":"17","author":"Vald\u00e9s-Tresanco","year":"2021","journal-title":"J. Chem. Theory Comput."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109544_b40","doi-asserted-by":"crossref","first-page":"1038","DOI":"10.3390\/molecules23051038","article-title":"Is it reliable to take the molecular docking top scoring position as the best solution without considering available structural data?","volume":"23","author":"Ram\u00edrez","year":"2018","journal-title":"Molecules"},{"issue":"11","key":"10.1016\/j.jmgm.2026.109544_b41","doi-asserted-by":"crossref","first-page":"1840","DOI":"10.3390\/polym13111840","article-title":"Structural and energetic affinity of annocatacin B with ND1 subunit of the human mitochondrial respiratory complex I as a potential inhibitor: An in silico comparison study with the known inhibitor rotenone","volume":"13","author":"Febres-Molina","year":"2021","journal-title":"Polymers"},{"key":"10.1016\/j.jmgm.2026.109544_b42","doi-asserted-by":"crossref","first-page":"111","DOI":"10.1007\/s43450-023-00467-7","article-title":"Antitumor effects of annopurpuricin A, an acetogenin from the roots of Annona purpurea","volume":"34","author":"Hern\u00e1ndez-Fuentes","year":"2023","journal-title":"Rev. Bras. Farm."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109544_b43","doi-asserted-by":"crossref","first-page":"2758","DOI":"10.1038\/s41467-022-30506-1","article-title":"Cryo-EM structures define ubiquinone-10 binding to mitochondrial complex I and conformational transitions accompanying Q-site occupancy","volume":"13","author":"Chung","year":"2022","journal-title":"Nat. Commun."},{"issue":"4","key":"10.1016\/j.jmgm.2026.109544_b44","doi-asserted-by":"crossref","DOI":"10.1016\/j.bbabio.2025.149566","article-title":"Dynamic binding of acetogenin-type inhibitors to mitochondrial complex I revealed by photoaffinity labeling","volume":"1866","author":"Nishida","year":"2025","journal-title":"Biochim. Biophys. Acta (BBA) - Bioenerg."},{"key":"10.1016\/j.jmgm.2026.109544_b45","doi-asserted-by":"crossref","first-page":"1088","DOI":"10.3390\/ph15091088","article-title":"Binding of natural inhibitors to respiratory complex I","volume":"15","author":"Schiller","year":"2022","journal-title":"Pharmaceuticals"},{"issue":"7","key":"10.1016\/j.jmgm.2026.109544_b46","doi-asserted-by":"crossref","DOI":"10.1016\/j.jbc.2022.102075","article-title":"Diverse reaction behaviors of artificial ubiquinones in mitochondrial respiratory complex I","volume":"298","author":"Uno","year":"2022","journal-title":"J. Biol. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109544_b47","doi-asserted-by":"crossref","first-page":"6738","DOI":"10.1038\/s41598-023-33333-6","article-title":"Mechanism of rotenone binding to respiratory complex I depends on ligand flexibility","volume":"13","author":"Pereira","year":"2023","journal-title":"Sci. Rep."},{"key":"10.1016\/j.jmgm.2026.109544_b48","doi-asserted-by":"crossref","first-page":"354","DOI":"10.1038\/nature19095","article-title":"Structure of mammalian respiratory complex I","volume":"536","author":"Zhu","year":"2016","journal-title":"Nature"},{"key":"10.1016\/j.jmgm.2026.109544_b49","doi-asserted-by":"crossref","first-page":"406","DOI":"10.1038\/nature19794","article-title":"Atomic structure of the entire mammalian mitochondrial complex I","volume":"538","author":"Fiedorczuk","year":"2016","journal-title":"Nature"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326002706?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326002706?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T15:37:33Z","timestamp":1788536253000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326326002706"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,11]]},"references-count":49,"alternative-id":["S1093326326002706"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109544","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"In silico approximation of the interactions of acetogenins isolated from the root of Annona purpurea with the mitochondrial complex I","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.2026.109544","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":"109544"}}