{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T22:03:02Z","timestamp":1792015382861,"version":"4.4.0"},"reference-count":58,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T00:00:00Z","timestamp":1786320000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T00:00:00Z","timestamp":1786320000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"DOI":"10.1007\/s10822-026-00895-2","type":"journal-article","created":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T02:23:39Z","timestamp":1786328619000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["QSAR, molecular dynamics, and biological evaluation of novel myeloperoxidase inhibitors via ligand-based pharmacophore modeling as potential anticancer agents"],"prefix":"10.1007","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-9939-0804","authenticated-orcid":false,"given":"Maysoon Raed","family":"Alnajdawi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8353-8679","authenticated-orcid":false,"given":"Habibah A.","family":"Wahab","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6811-1792","authenticated-orcid":false,"given":"Belal O.","family":"Al-Najjar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7387-0598","authenticated-orcid":false,"given":"Ibrahim D.","family":"Aldeeb","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0009-4408-0560","authenticated-orcid":false,"given":"Mansour Al-Sayed","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9430-0255","authenticated-orcid":false,"given":"Ali","family":"Attiq","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7241-6302","authenticated-orcid":false,"given":"Waqas","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,8,10]]},"reference":[{"key":"895_CR1","doi-asserted-by":"publisher","DOI":"10.1016\/j.pharmthera.2021.108052","volume":"236","author":"P Valadez-Cosmes","year":"2022","unstructured":"Valadez-Cosmes P, Raftopoulou S, Mihalic ZN, Marsche G, Kargl J (2022) Myeloperoxidase: growing importance in cancer pathogenesis and potential drug target. Pharmacol Ther 236:108052","journal-title":"Pharmacol Ther"},{"key":"895_CR2","doi-asserted-by":"publisher","DOI":"10.3390\/antiox11112302","author":"SA Rizo-Tellez","year":"2022","unstructured":"Rizo-Tellez SA, Sekheri M, Filep JG (2022) Myeloperoxidase: regulation of neutrophil function and target for therapy. Antioxidants (Basel). https:\/\/doi.org\/10.3390\/antiox11112302","journal-title":"Antioxidants (Basel)"},{"issue":"20","key":"895_CR3","doi-asserted-by":"publisher","DOI":"10.3390\/ijms232012250","volume":"23","author":"JS Lockhart","year":"2022","unstructured":"Lockhart JS, Sumagin R (2022) Non-canonical functions of myeloperoxidase in immune regulation, tissue inflammation and cancer. Int J Mol Sci 23(20):12250","journal-title":"Int J Mol Sci"},{"issue":"32","key":"895_CR4","doi-asserted-by":"publisher","first-page":"4862","DOI":"10.2174\/1381612823666170704125420","volume":"23","author":"S Vols","year":"2017","unstructured":"Vols S, Sionov RV, Granot Z (2017) Always look on the bright side: anti-tumor functions of neutrophils. Curr Pharm Des 23(32):4862\u20134892","journal-title":"Curr Pharm Des"},{"issue":"8","key":"895_CR5","doi-asserted-by":"publisher","first-page":"1146","DOI":"10.1111\/cmi.12312","volume":"16","author":"WM Nauseef","year":"2014","unstructured":"Nauseef WM (2014) Myeloperoxidase in human neutrophil host defence. Cell Microbiol 16(8):1146\u20131155","journal-title":"Cell Microbiol"},{"issue":"11","key":"895_CR6","doi-asserted-by":"publisher","first-page":"1163","DOI":"10.4155\/fmc-2016-0031","volume":"8","author":"J Soubhye","year":"2016","unstructured":"Soubhye J, Meyer F, Furtm\u00fcller P, Obinger C, Dufrasne F, Antwerpen PV (2016) Characterization of chemical features of potent myeloperoxidase inhibitors. Future Med Chem 8(11):1163\u20131177","journal-title":"Future Med Chem"},{"key":"895_CR7","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2025.151578","author":"K Jannesar","year":"2025","unstructured":"Jannesar K, Soraya H (2025) MPO and its role in cancer, cardiovascular and neurological disorders: an update. Biochem Biophys Res Commun. https:\/\/doi.org\/10.1016\/j.bbrc.2025.151578","journal-title":"Biochem Biophys Res Commun"},{"key":"895_CR8","doi-asserted-by":"publisher","DOI":"10.1016\/j.redox.2021.102109","volume":"46","author":"AG Siraki","year":"2021","unstructured":"Siraki AG (2021) The many roles of myeloperoxidase: from inflammation and immunity to biomarkers, drug metabolism and drug discovery. Redox Biol 46:102109","journal-title":"Redox Biol"},{"issue":"13","key":"895_CR9","doi-asserted-by":"publisher","first-page":"957","DOI":"10.1089\/ars.2020.8030","volume":"32","author":"MJ Davies","year":"2020","unstructured":"Davies MJ, Hawkins CL (2020) The role of myeloperoxidase in biomolecule modification, chronic inflammation, and disease. Antioxid Redox Signal 32(13):957\u2013981","journal-title":"Antioxid Redox Signal"},{"key":"895_CR10","doi-asserted-by":"publisher","first-page":"388","DOI":"10.1016\/j.redox.2018.09.005","volume":"19","author":"T Nybo","year":"2018","unstructured":"Nybo T, Cai H, Chuang CY, Gamon LF, Rogowska-Wrzesinska A, Davies MJ (2018) Chlorination and oxidation of human plasma fibronectin by myeloperoxidase-derived oxidants, and its consequences for smooth muscle cell function. Redox Biol 19:388","journal-title":"Redox Biol"},{"issue":"1","key":"895_CR11","doi-asserted-by":"publisher","first-page":"666","DOI":"10.1038\/s41598-019-57299-6","volume":"10","author":"H Cai","year":"2020","unstructured":"Cai H, Chuang CY, Hawkins CL, Davies MJ (2020) Binding of myeloperoxidase to the extracellular matrix of smooth muscle cells and subsequent matrix modification. Sci Rep 10(1):666","journal-title":"Sci Rep"},{"issue":"2","key":"895_CR12","doi-asserted-by":"publisher","first-page":"33","DOI":"10.3390\/medsci6020033","volume":"6","author":"AA Khan","year":"2018","unstructured":"Khan AA, Alsahli MA, Rahmani AH (2018) Myeloperoxidase as an active disease biomarker: recent biochemical and pathological perspectives. Med Sci 6(2):33","journal-title":"Med Sci"},{"issue":"3","key":"895_CR13","doi-asserted-by":"publisher","first-page":"530","DOI":"10.3349\/ymj.2012.53.3.530","volume":"53","author":"Y Kim","year":"2012","unstructured":"Kim Y, Yoon S, Kim SJ, Kim JS, Cheong J-W, Min YH (2012) Myeloperoxidase expression in acute myeloid leukemia helps identifying patients to benefit from transplant. Yonsei Med J 53(3):530\u2013536","journal-title":"Yonsei Med J"},{"issue":"8","key":"895_CR14","doi-asserted-by":"publisher","DOI":"10.3390\/antiox12081587","volume":"12","author":"N Cosic-Mujkanovic","year":"2023","unstructured":"Cosic-Mujkanovic N, Valadez-Cosmes P, Maitz K, Lueger A, Mihalic ZN, Runtsch MC et al (2023) Myeloperoxidase alters lung cancer cell function to benefit their survival. Antioxidants (Basel) 12(8):1587","journal-title":"Antioxidants (Basel)"},{"issue":"6","key":"895_CR15","doi-asserted-by":"publisher","first-page":"2806","DOI":"10.21037\/tlcr-20-760","volume":"10","author":"C Aloe","year":"2021","unstructured":"Aloe C, Wang H, Vlahos R, Irving L, Steinfort D, Bozinovski S (2021) Emerging and multifaceted role of neutrophils in lung cancer. Transl Lung Cancer Res 10(6):2806","journal-title":"Transl Lung Cancer Res"},{"issue":"5","key":"895_CR16","doi-asserted-by":"publisher","first-page":"956","DOI":"10.1038\/leu.2008.8","volume":"22","author":"Y Sawayama","year":"2008","unstructured":"Sawayama Y, Miyazaki Y, Ando K, Horio K, Tsutsumi C, Imanishi D et al (2008) Expression of myeloperoxidase enhances the chemosensitivity of leukemia cells through the generation of reactive oxygen species and the nitration of protein. Leukemia 22(5):956\u2013964","journal-title":"Leukemia"},{"key":"895_CR17","doi-asserted-by":"crossref","unstructured":"Valadez-Cosmes P, Maitz K, Kindler O, Mujkanovic NC, Lueger A, Raftopoulou S et al (2023) Myeloperoxidase promotes a tumorigenic microenvironment in non-small cell lung cancer. bioRxiv. 2023.01. 28.526014","DOI":"10.1101\/2023.01.28.526014"},{"issue":"2","key":"895_CR18","doi-asserted-by":"publisher","first-page":"276","DOI":"10.1016\/j.ygyno.2009.11.004","volume":"116","author":"GM Saed","year":"2010","unstructured":"Saed GM, Ali-Fehmi R, Jiang ZL, Fletcher NM, Diamond MP, Abu-Soud HM, Munkarah AR (2010) Myeloperoxidase serves as a redox switch that regulates apoptosis in epithelial ovarian cancer. Gynecol Oncol 116(2):276\u2013281","journal-title":"Gynecol Oncol"},{"key":"895_CR19","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3897\/pharmacia.71.e131072","volume":"71","author":"MAS Ahmad","year":"2024","unstructured":"Ahmad MAS, Al-Najjar BO, Shakya A (2024) Novel glucokinase activators: a structure-based pharmacophore modeling, QSAR analysis, and molecular dynamics approach. Pharmacia 71:1\u20139","journal-title":"Pharmacia"},{"issue":"9","key":"895_CR20","first-page":"1340","volume":"6","author":"M Alqaraleh","year":"2024","unstructured":"Alqaraleh M, Kasabri V, Muhana F, Al-Najjar BO, Khleifat KM (2024) Evaluation of the antiproliferative activity and molecular docking of selected branched fatty acids. J Med Pharmaceut Chem Res 6(9):1340\u20131353","journal-title":"J Med Pharmaceut Chem Res"},{"key":"895_CR21","volume-title":"Design of myeloperoxidase inhibitors as new anti-inflammatory drugs: a in silico, in vitro and in vivo study","author":"IDA Matos","year":"2022","unstructured":"Matos IDA (2022) Design of myeloperoxidase inhibitors as new anti-inflammatory drugs: a in silico, in vitro and in vivo study. Universidade de S\u00e3o Paulo"},{"issue":"15","key":"895_CR22","doi-asserted-by":"publisher","first-page":"6563","DOI":"10.1021\/acs.jmedchem.7b00285","volume":"60","author":"J Soubhye","year":"2017","unstructured":"Soubhye J, Chikh Alard I, Aldib I, Pr\u00e9vost M, Gelbcke M, De Carvalho A et al (2017) Discovery of novel potent reversible and irreversible myeloperoxidase inhibitors using virtual screening procedure. J Med Chem 60(15):6563\u20136586","journal-title":"J Med Chem"},{"issue":"12","key":"895_CR23","doi-asserted-by":"publisher","first-page":"6408","DOI":"10.1021\/acs.jcim.0c00813","volume":"60","author":"IDA Matos","year":"2020","unstructured":"Matos IDA, da Costa Junior NB, Meotti FC (2020) Integration of an inhibitor-like rule and structure-based virtual screening for the discovery of novel myeloperoxidase inhibitors. J Chem Inform Model 60(12):6408\u20136418","journal-title":"J Chem Inform Model"},{"key":"895_CR24","doi-asserted-by":"publisher","DOI":"10.3389\/fphys.2020.00433","volume":"11","author":"S Chen","year":"2020","unstructured":"Chen S, Chen H, Du Q, Shen J (2020) Targeting myeloperoxidase (MPO) mediated oxidative stress and inflammation for reducing brain ischemia injury: potential application of natural compounds. Front Physiol 11:433","journal-title":"Front Physiol"},{"issue":"3","key":"895_CR25","doi-asserted-by":"publisher","first-page":"168","DOI":"10.2174\/138920021603150812120640","volume":"16","author":"T Lazarevic-Pasti","year":"2015","unstructured":"Lazarevic-Pasti T, Leskovac A, Vasic V (2015) Myeloperoxidase inhibitors as potential drugs. Curr Drug Metab 16(3):168\u2013190","journal-title":"Curr Drug Metab"},{"issue":"6\u20137","key":"895_CR26","doi-asserted-by":"publisher","first-page":"605","DOI":"10.1002\/minf.201100016","volume":"30","author":"A Malvezzi","year":"2011","unstructured":"Malvezzi A, Queiroz RF, de Rezende L, Augusto O, Amaral ATD (2011) MPO inhibitors selected by virtual screening. Mol Inform 30(6\u20137):605\u2013613","journal-title":"Mol Inform"},{"issue":"5","key":"895_CR27","doi-asserted-by":"publisher","DOI":"10.3390\/ph15050646","volume":"15","author":"D Giordano","year":"2022","unstructured":"Giordano D, Biancaniello C, Argenio MA, Facchiano A (2022) Drug design by pharmacophore and virtual screening approach. Pharmaceuticals (Basel) 15(5):646","journal-title":"Pharmaceuticals (Basel)"},{"issue":"2","key":"895_CR28","doi-asserted-by":"publisher","first-page":"728","DOI":"10.1021\/ci050410c","volume":"46","author":"S Toba","year":"2006","unstructured":"Toba S, Srinivasan J, Maynard AJ, Sutter J (2006) Using pharmacophore models to gain insight into structural binding and virtual screening: an application study with CDK2 and human DHFR. J Chem Inf Model 46(2):728\u2013735. https:\/\/doi.org\/10.1021\/ci050410c","journal-title":"J Chem Inf Model"},{"issue":"7","key":"895_CR29","doi-asserted-by":"publisher","first-page":"2534","DOI":"10.1021\/jm049092j","volume":"48","author":"N Triballeau","year":"2005","unstructured":"Triballeau N, Acher F, Brabet I, Pin J-P, Bertrand H-O (2005) Virtual screening workflow development guided by the \u201creceiver operating characteristic\u201d curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4. J Med Chem 48(7):2534\u20132547","journal-title":"J Med Chem"},{"issue":"16","key":"895_CR30","doi-asserted-by":"publisher","first-page":"11964","DOI":"10.1074\/jbc.275.16.11964","volume":"275","author":"TJ Fiedler","year":"2000","unstructured":"Fiedler TJ, Davey CA, Fenna RE (2000) X-ray crystal structure and characterization of halide-binding sites of human myeloperoxidase at 1.8 \u00c5 resolution. J Biol Chem 275(16):11964\u201311971","journal-title":"J Biol Chem"},{"issue":"6","key":"895_CR31","doi-asserted-by":"publisher","first-page":"838","DOI":"10.1038\/sj.bjp.0707358","volume":"152","author":"E Malle","year":"2007","unstructured":"Malle E, Furtm\u00fcller P, Sattler W, Obinger C (2007) Myeloperoxidase: a target for new drug development? Br J Pharmacol 152(6):838\u2013854","journal-title":"Br J Pharmacol"},{"issue":"8","key":"895_CR32","doi-asserted-by":"publisher","first-page":"861","DOI":"10.1016\/j.patrec.2005.10.010","volume":"27","author":"T Fawcett","year":"2006","unstructured":"Fawcett T (2006) An introduction to ROC analysis. Pattern Recognit Lett 27(8):861\u2013874","journal-title":"Pattern Recognit Lett"},{"issue":"1","key":"895_CR33","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1186\/s13040-017-0155-3","volume":"10","author":"D Chicco","year":"2017","unstructured":"Chicco D (2017) Ten quick tips for machine learning in computational biology. BioData Min 10(1):35","journal-title":"BioData Min"},{"key":"895_CR34","doi-asserted-by":"publisher","DOI":"10.3389\/fddsv.2024.1424402","volume":"4","author":"J Darlami","year":"2024","unstructured":"Darlami J, Sharma S (2024) The role of physicochemical and topological parameters in drug design. Front Drug Discov 4:1424402","journal-title":"Front Drug Discov"},{"issue":"8","key":"895_CR35","doi-asserted-by":"publisher","first-page":"1291","DOI":"10.1016\/j.drudis.2016.06.013","volume":"21","author":"AU Khan","year":"2016","unstructured":"Khan AU (2016) Descriptors and their selection methods in QSAR analysis: paradigm for drug design. Drug Discov Today 21(8):1291\u20131302","journal-title":"Drug Discov Today"},{"key":"895_CR36","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2018.01275","volume":"9","author":"BJ Neves","year":"2018","unstructured":"Neves BJ, Braga RC, Melo-Filho CC, Moreira-Filho JT, Muratov EN, Andrade CH (2018) QSAR-based virtual screening: advances and applications in drug discovery. Front Pharmacol 9:1275","journal-title":"Front Pharmacol"},{"issue":"2","key":"895_CR37","doi-asserted-by":"publisher","first-page":"206","DOI":"10.2174\/1573409911309020006","volume":"9","author":"V Aguiar-Pulido","year":"2013","unstructured":"Aguiar-Pulido V, Gestal M, Cruz-Monteagudo M, Rabu\u00f1al JR, Dorado J, Munteanu CR (2013) Evolutionary computation and QSAR research. Curr Comput Aided Drug Des 9(2):206\u2013225. https:\/\/doi.org\/10.2174\/1573409911309020006","journal-title":"Curr Comput Aided Drug Des"},{"issue":"1","key":"895_CR38","doi-asserted-by":"publisher","DOI":"10.1186\/s43141-021-00133-2","volume":"19","author":"OE Oyeneyin","year":"2021","unstructured":"Oyeneyin OE, Obadawo BS, Olanrewaju AA, Owolabi TO, Gbadamosi FA, Ipinloju N, Modamori HO (2021) Predicting the bioactivity of 2-alkoxycarbonylallyl esters as potential antiproliferative agents against pancreatic cancer (MiaPaCa-2) cell lines: GFA-based QSAR and ELM-based models with molecular docking. J Genet Eng Biotechnol 19(1):38. https:\/\/doi.org\/10.1186\/s43141-021-00133-2","journal-title":"J Genet Eng Biotechnol"},{"issue":"6","key":"895_CR39","doi-asserted-by":"publisher","first-page":"2513","DOI":"10.1016\/j.ejmech.2011.03.040","volume":"46","author":"BO Al-Najjar","year":"2011","unstructured":"Al-Najjar BO, Wahab HA, Muhammad TST, Shu-Chien AC, Noruddin NAA, Taha MO (2011) Discovery of new nanomolar peroxisome proliferator-activated receptor \u03b3 activators via elaborate ligand-based modeling. Eur J Med Chem 46(6):2513\u20132529","journal-title":"Eur J Med Chem"},{"issue":"10","key":"895_CR40","doi-asserted-by":"publisher","first-page":"2133","DOI":"10.1007\/s00044-016-1636-5","volume":"25","author":"M Yaeghoobi","year":"2016","unstructured":"Yaeghoobi M, Frimayanti N, Chee CF, Ikram KK, Najjar BO, Zain SM et al (2016) QSAR, in silico docking and in vitro evaluation of chalcone derivatives as potential inhibitors for H1N1 virus neuraminidase. Med Chem Res 25(10):2133\u20132142","journal-title":"Med Chem Res"},{"issue":"19","key":"895_CR41","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2024.e38383","volume":"10","author":"M Aloui","year":"2024","unstructured":"Aloui M, El Fadili M, Mujwar S, Er-Rahmani S, Abuelizz HA, Er-Rajy M et al (2024) Design of novel potent selective survivin inhibitors using 2D-QSAR modeling, molecular docking, molecular dynamics, and ADMET properties of new MX-106 hydroxyquinoline scaffold derivatives. Heliyon 10(19):e38383. https:\/\/doi.org\/10.1016\/j.heliyon.2024.e38383","journal-title":"Heliyon"},{"issue":"5","key":"895_CR42","doi-asserted-by":"publisher","first-page":"4791","DOI":"10.3390\/molecules17054791","volume":"17","author":"F Sahigara","year":"2012","unstructured":"Sahigara F, Mansouri K, Ballabio D, Mauri A, Consonni V, Todeschini R (2012) Comparison of different approaches to define the applicability domain of QSAR models. Molecules 17(5):4791\u20134810","journal-title":"Molecules"},{"issue":"6","key":"895_CR43","doi-asserted-by":"publisher","first-page":"2345","DOI":"10.1021\/ci700157b","volume":"47","author":"C R\u00fccker","year":"2007","unstructured":"R\u00fccker C, R\u00fccker G, Meringer M (2007) y-Randomization and its variants in QSPR\/QSAR. J Chem Inf Model 47(6):2345\u20132357","journal-title":"J Chem Inf Model"},{"key":"895_CR44","doi-asserted-by":"publisher","DOI":"10.1016\/j.heliyon.2021.e06605","author":"N Moussa","year":"2021","unstructured":"Moussa N, Hassan A, Gharaghani S (2021) Pharmacophore model, docking, QSAR, and molecular dynamics simulation studies of substituted cyclic imides and herbal medicines as COX-2 inhibitors. Heliyon. https:\/\/doi.org\/10.1016\/j.heliyon.2021.e06605","journal-title":"Heliyon"},{"issue":"4","key":"895_CR45","doi-asserted-by":"publisher","first-page":"1979","DOI":"10.1007\/s00044-012-0204-x","volume":"22","author":"A Al-Nadaf","year":"2013","unstructured":"Al-Nadaf A, Taha MO (2013) Ligand-based pharmacophore exploration and QSAR analysis of transition state analogues followed by in silico screening guide the discovery of new sub-micromolar \u03b2-secreatase inhibitors. Med Chem Res 22(4):1979\u20131997","journal-title":"Med Chem Res"},{"issue":"1","key":"895_CR46","doi-asserted-by":"publisher","DOI":"10.1186\/s13065-023-01110-1","volume":"18","author":"BM Qandeel","year":"2024","unstructured":"Qandeel BM, Mowafy S, Abouzid K, Farag NA (2024) Lead generation of UPPS inhibitors targeting MRSA: using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations. BMC Chem 18(1):14","journal-title":"BMC Chem"},{"key":"895_CR47","unstructured":"Collection ATC: Kasumi-1 (ATCC\u00ae CRL-2724\u2122). https:\/\/www.atcc.org\/products\/crl-2724 Accessed 2025."},{"issue":"2","key":"895_CR48","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1016\/j.abb.2005.09.017","volume":"445","author":"PG Furtm\u00fcller","year":"2006","unstructured":"Furtm\u00fcller PG, Zederbauer M, Jantschko W, Helm J, Bogner M, Jakopitsch C, Obinger C (2006) Active site structure and catalytic mechanisms of human peroxidases. Arch Biochem Biophys 445(2):199\u2013213. https:\/\/doi.org\/10.1016\/j.abb.2005.09.017","journal-title":"Arch Biochem Biophys"},{"issue":"16","key":"895_CR49","doi-asserted-by":"publisher","first-page":"7574","DOI":"10.1080\/07391102.2021.1900916","volume":"40","author":"VM Almeida","year":"2022","unstructured":"Almeida VM, Dias \u00caR, Souza BC, Cruz JN, Santos CB, Leite FH et al (2022) Methoxylated flavonols from Vellozia dasypus Seub ethyl acetate active myeloperoxidase extract: in vitro and in silico assays. J Biomol Struct Dyn 40(16):7574\u20137583","journal-title":"J Biomol Struct Dyn"},{"issue":"1","key":"895_CR50","doi-asserted-by":"publisher","first-page":"63","DOI":"10.18231\/j.jpbs.2021.008","volume":"9","author":"A Vadivelu","year":"2021","unstructured":"Vadivelu A (2021) Molecular docking studies of 1, 3, 4-thiadiazoles as myeloperoxidase inhibitors. J Pharmaceut Biol Sci 9(1):63\u201369","journal-title":"J Pharmaceut Biol Sci"},{"issue":"51","key":"895_CR51","doi-asserted-by":"publisher","first-page":"36636","DOI":"10.1074\/jbc.M113.507756","volume":"288","author":"LV Forbes","year":"2013","unstructured":"Forbes LV, Sj\u00f6gren T, Auch\u00e8re F, Jenkins DW, Thong B, Laughton D et al (2013) Potent reversible inhibition of myeloperoxidase by aromatic hydroxamates. J Biol Chem 288(51):36636\u201336647. https:\/\/doi.org\/10.1074\/jbc.M113.507756","journal-title":"J Biol Chem"},{"issue":"6","key":"895_CR52","doi-asserted-by":"publisher","first-page":"838","DOI":"10.1038\/sj.bjp.0707358","volume":"152","author":"E Malle","year":"2007","unstructured":"Malle E, Furtm\u00fcller PG, Sattler W, Obinger C (2007) Myeloperoxidase: a target for new drug development? Br J Pharmacol 152(6):838\u2013854. https:\/\/doi.org\/10.1038\/sj.bjp.0707358","journal-title":"Br J Pharmacol"},{"issue":"1-2","key":"895_CR53","doi-asserted-by":"publisher","first-page":"55","DOI":"10.1016\/0022-1759(83)90303-4","volume":"65","author":"T Mosmann","year":"1983","unstructured":"Mosmann T (1983) Rapid colorimetric assay for cellular growth and survival: application to proliferation and cytotoxicity assays. J Immunol Methods 65(1\u20132):55\u201363","journal-title":"J Immunol Methods"},{"issue":"1","key":"895_CR54","doi-asserted-by":"publisher","DOI":"10.1007\/s40203-024-00296-z","volume":"13","author":"JSD Tamang","year":"2025","unstructured":"Tamang JSD, Banerjee S, Ghosh B, Baidya SK, Jha T, Adhikari N (2025) Unveiling structural components of dibenzofuran-based MMP-12 inhibitors: a comparative classification-dependent analysis with molecular docking-based virtual screening and molecular dynamics simulation. In Silico Pharmacol 13(1):10","journal-title":"In Silico Pharmacol"},{"issue":"7","key":"895_CR55","doi-asserted-by":"publisher","first-page":"4291","DOI":"10.1021\/acs.jctc.1c00302","volume":"17","author":"C Lu","year":"2021","unstructured":"Lu C, Wu C, Ghoreishi D, Chen W, Wang L, Damm W et al (2021) OPLS4: improving force field accuracy on challenging regimes of chemical space. J Chem Theory Comput 17(7):4291\u20134300","journal-title":"J Chem Theory Comput"},{"issue":"4","key":"895_CR56","doi-asserted-by":"publisher","first-page":"2635","DOI":"10.1063\/1.463940","volume":"97","author":"GJ Martyna","year":"1992","unstructured":"Martyna GJ, Klein ML, Tuckerman M (1992) Nos\u00e9\u2013Hoover chains: the canonical ensemble via continuous dynamics. J Chem Phys 97(4):2635\u20132643","journal-title":"J Chem Phys"},{"issue":"4177","key":"895_CR57","first-page":"10","volume":"101","author":"GJ Martyna","year":"1994","unstructured":"Martyna GJ, Tobias DJ, Klein ML (1994) Constant pressure molecular dynamics algorithms. J Chem Phys 101(4177):10\u20131063","journal-title":"J Chem Phys"},{"issue":"3","key":"895_CR58","doi-asserted-by":"publisher","first-page":"170","DOI":"10.6026\/97320630018170","volume":"18","author":"S Ahmad","year":"2022","unstructured":"Ahmad S, Bhanu P, Kumar J, Pathak RK, Mallick D, Uttarkar A et al (2022) Molecular dynamics simulation and docking analysis of NF-\u03baB protein binding with sulindac acid. Bioinformation 18(3):170","journal-title":"Bioinformation"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00895-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-026-00895-2","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-026-00895-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,8,10]],"date-time":"2026-08-10T04:02:55Z","timestamp":1786334575000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-026-00895-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,8,10]]},"references-count":58,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["895"],"URL":"https:\/\/doi.org\/10.1007\/s10822-026-00895-2","relation":{},"ISSN":["1573-4951"],"issn-type":[{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,8,10]]},"assertion":[{"value":"10 March 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"12 July 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 August 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing Interests","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"200"}}