{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,13]],"date-time":"2026-05-13T05:50:06Z","timestamp":1778651406076,"version":"3.51.4"},"reference-count":47,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,5,1]],"date-time":"2025-05-01T00:00:00Z","timestamp":1746057600000},"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":["International Journal of Biological Macromolecules"],"published-print":{"date-parts":[[2025,5]]},"DOI":"10.1016\/j.ijbiomac.2025.141111","type":"journal-article","created":{"date-parts":[[2025,2,14]],"date-time":"2025-02-14T02:57:19Z","timestamp":1739501839000},"page":"141111","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":5,"special_numbering":"P1","title":["Identification of rheochrysin as a potential anti-cancer inhibitor of NAD(P) H quinone oxidoreductase 1 through ensemble virtual screening, molecular dynamics, MM-GBSA and DFT"],"prefix":"10.1016","volume":"307","author":[{"given":"Agneesh Pratim","family":"Das","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Richa","family":"Sharma","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Subhash M.","family":"Agarwal","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.ijbiomac.2025.141111_bb0005","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3389\/fphys.2017.00595","article-title":"Functions of NQO1 in cellular protection and CoQ10 metabolism and its potential role as a redox sensitive molecular switch","volume":"8","author":"Ross","year":"2017","journal-title":"Front Physiol"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0010","doi-asserted-by":"crossref","first-page":"663","DOI":"10.1016\/j.bbapap.2019.05.002","article-title":"NQO1: a target for the treatment of cancer and neurological diseases, and a model to understand loss of function disease mechanisms","volume":"1867","author":"Beaver","year":"2019","journal-title":"Biochim Biophys Acta, Proteins Proteomics"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0015","doi-asserted-by":"crossref","DOI":"10.1371\/journal.pone.0098551","article-title":"Identification of NAD(P)H quinone oxidoreductase activity in azoreductases from P. aeruginosa: azoreductases and NAD(P)H quinone oxidoreductases belong to the same FMN-dependent superfamily of enzymes","volume":"9","author":"Ryan","year":"2014","journal-title":"PLoS One"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0020","first-page":"1","article-title":"Roles of NAD (P) H-quinone oxidoreductase 1 (NQO1) on cancer progression and chemoresistance","volume":"2017","author":"Srijiwangsa","year":"2017","journal-title":"J Clin & Exp Oncol"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0025","doi-asserted-by":"crossref","first-page":"8846","DOI":"10.1073\/pnas.92.19.8846","article-title":"The three-dimensional structure of NAD(P)H:quinone reductase, a flavoprotein involved in cancer chemoprotection and chemotherapy: mechanism of the two-electron reduction","volume":"92","author":"Li","year":"1995","journal-title":"Proc Natl Acad Sci USA"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0030","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1002\/pro.5560030107","article-title":"A two-domain structure for the two subunits of NAD(P)H:quinone acceptor oxidoreductase","volume":"3","author":"Chen","year":"1994","journal-title":"Protein Sci"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0035","article-title":"The catalytic cycle of the antioxidant and cancer-associated human NQO1 enzyme: hydride transfer, conformational dynamics and functional cooperativity","volume":"9","author":"Anoz-Carbonell","year":"2020","journal-title":"Antioxidants (Basel, Switzerland)"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0040","doi-asserted-by":"crossref","DOI":"10.1016\/j.cbi.2021.109574","article-title":"Interactions of the antioxidant enzymes NAD(P)H: quinone oxidoreductase 1 (NQO1) and NRH: Quinone oxidoreductase 2 (NQO2) with pharmacological agents, endogenous biochemicals and environmental contaminants","volume":"345","author":"Rashid","year":"2021","journal-title":"Chem Biol Interact"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0045","doi-asserted-by":"crossref","first-page":"6372","DOI":"10.1021\/bi0600087","article-title":"The crystal structure of NAD(P)H quinone oxidoreductase 1 in complex with its potent inhibitor dicoumarol","volume":"45","author":"Asher","year":"2006","journal-title":"Biochemistry"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0050","doi-asserted-by":"crossref","first-page":"246","DOI":"10.1016\/S0891-5849(00)00310-5","article-title":"Immunodetection of NAD(P)H:quinone oxidoreductase 1 (NQO1) in human tissues","volume":"29","author":"Siegel","year":"2000","journal-title":"Free Radic Biol Med"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0055","doi-asserted-by":"crossref","first-page":"609","DOI":"10.5483\/BMBRep.2015.48.11.190","article-title":"Implications of NQO1 in cancer therapy","volume":"48","author":"Oh","year":"2015","journal-title":"BMB Rep"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0060","doi-asserted-by":"crossref","first-page":"3145","DOI":"10.1038\/sj.onc.1202237","article-title":"Nrf2 and Nrf1 in association with Jun proteins regulate antioxidant response element-mediated expression and coordinated induction of genes encoding detoxifying enzymes","volume":"17","author":"Venugopal","year":"1998","journal-title":"Oncogene"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0065","doi-asserted-by":"crossref","first-page":"2589","DOI":"10.3892\/or.2014.3494","article-title":"NAD(P)H:quinone oxidoreductase-1 overexpression predicts poor prognosis in small cell lung cancer","volume":"32","author":"Cui","year":"2014","journal-title":"Oncol Rep"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0070","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/1471-2407-14-414","article-title":"NQO1 overexpression is associated with poor prognosis in squamous cell carcinoma of the uterine cervix","volume":"14","author":"Ma","year":"2014","journal-title":"BMC Cancer"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0075","article-title":"Elucidation of increased cervical cancer risk due to polymorphisms in XRCC1 (R399Q and R194W), ERCC5 (D1104H), and NQO1 (P187S)","author":"Das","year":"2022","journal-title":"Reprod Sci"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0080","doi-asserted-by":"crossref","first-page":"244","DOI":"10.1186\/s12885-015-1271-4","article-title":"High expression of NQO1 is associated with poor prognosis in serous ovarian carcinoma","volume":"15","author":"Cui","year":"2015","journal-title":"BMC Cancer"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0085","doi-asserted-by":"crossref","first-page":"12","DOI":"10.1038\/s42003-019-0720-z","article-title":"Attenuation of NAD[P]H:quinone oxidoreductase 1 aggravates prostate cancer and tumor cell plasticity through enhanced TGF\u03b2 signaling","volume":"3","author":"Thapa","year":"2020","journal-title":"Commun Biol"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0090","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1186\/1756-9966-33-14","article-title":"Clinical implications of high NQO1 expression in breast cancers","volume":"33","author":"Yang","year":"2014","journal-title":"J Exp Clin Cancer Res"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0095","doi-asserted-by":"crossref","first-page":"1563","DOI":"10.21873\/anticanres.14916","article-title":"NQO1 as a marker of chemosensitivity and prognosis for colorectal liver metastasis","volume":"41","author":"Hirose","year":"2021","journal-title":"Anticancer Res"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0100","doi-asserted-by":"crossref","first-page":"714","DOI":"10.1124\/mol.64.3.714","article-title":"Biochemical, cytotoxic, and genotoxic effects of ES936, a mechanism-based inhibitor of NAD(P)H:quinone oxidoreductase 1, in cellular systems","volume":"64","author":"Dehn","year":"2003","journal-title":"Mol Pharmacol"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0105","doi-asserted-by":"crossref","first-page":"82","DOI":"10.1016\/j.gene.2014.01.056","article-title":"Ensemble docking and molecular dynamics identify knoevenagel curcumin derivatives with potent anti-EGFR activity","volume":"539","author":"Yadav","year":"2014","journal-title":"Gene"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0110","doi-asserted-by":"crossref","first-page":"5362","DOI":"10.1021\/acs.jcim.1c00511","article-title":"Improving structure-based virtual screening with ensemble docking and machine learning","volume":"61","author":"Ricci-Lopez","year":"2021","journal-title":"J Chem Inf Model"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0115","doi-asserted-by":"crossref","first-page":"410","DOI":"10.1038\/s41598-021-04448-5","article-title":"Ensemble learning from ensemble docking: revisiting the optimum ensemble size problem","volume":"12","author":"Mohammadi","year":"2022","journal-title":"Sci Rep"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0120","doi-asserted-by":"crossref","first-page":"2271","DOI":"10.1016\/j.bpj.2018.02.038","article-title":"Ensemble docking in drug discovery","volume":"114","author":"Amaro","year":"2018","journal-title":"Biophys J"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0125","doi-asserted-by":"crossref","first-page":"e4740","DOI":"10.1002\/pro.4740","article-title":"A systematic pipeline of protein structure selection for computer-aided drug discovery: a case study on T790M\/L858R mutant EGFR structures","author":"Das","year":"2023","journal-title":"Protein Sci"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0130","doi-asserted-by":"crossref","first-page":"659","DOI":"10.1016\/S0969-2126(01)00636-0","article-title":"Structure-based development of anticancer drugs: complexes of NAD(P)H:quinone oxidoreductase 1 with chemotherapeutic quinones","volume":"9","author":"Faig","year":"2001","journal-title":"Structure"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0135","unstructured":"Schr\u00f6dinger Release 2021-1: Protein Preparation Wizard; Epik, Schr\u00f6dinger, LLC, New York, NY, 2021; Impact, Schr\u00f6dinger, LLC, New York, NY; Prime, Schr\u00f6dinger, LLC, New York, NY., (2021)."},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0140","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1007\/s10822-013-9644-8","article-title":"Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments","volume":"27","author":"Sastry","year":"2013","journal-title":"J Comput Aided Mol Des"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0145","doi-asserted-by":"crossref","first-page":"16779","DOI":"10.1039\/D2RA00373B","article-title":"Computational identification of natural product inhibitors against EGFR double mutant (T790M\/L858R) by integrating ADMET, machine learning, molecular docking and a dynamics approach","volume":"12","author":"Agarwal","year":"2022","journal-title":"RSC Adv"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0150","series-title":"Schr\u00f6dinger Release 2021-1: LigPrep","year":"2021"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0155","series-title":"Schr\u00f6dinger Release 2021-1: Glide","year":"2021"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0160","doi-asserted-by":"crossref","first-page":"7106","DOI":"10.1021\/acs.jctc.1c00810","article-title":"Efficient exploration of chemical space with docking and deep learning","volume":"17","author":"Yang","year":"2021","journal-title":"J Chem Theory Comput"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0165","doi-asserted-by":"crossref","first-page":"4528","DOI":"10.1021\/acsomega.3c07338","article-title":"Machine learning, molecular docking, and dynamics-based computational identification of potential inhibitors against lung cancer","volume":"9","author":"Das","year":"2024","journal-title":"ACS Omega"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0170","unstructured":"Schr\u00f6dinger Release 2021-1: Desmond Molecular Dynamics System, D. E. Shaw Research, New York, NY, 2021. Maestro-Desmond Interoperability Tools, Schr\u00f6dinger, New York, NY., (2021)."},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0175","series-title":"Proc. 2006 ACM\/IEEE Conf. Supercomput., Association for Computing Machinery, New York, NY, USA","article-title":"Scalable algorithms for molecular dynamics simulations on commodity clusters","author":"Bowers","year":"2006"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0180","doi-asserted-by":"crossref","first-page":"17091","DOI":"10.1039\/D4RA02396J","article-title":"Superalkali nature of the Si(9)M(5) (M = Li, Na, and K) Zintl clusters: a theoretical study on electronic structure and dynamic nonlinear optical properties","volume":"14","author":"Ahsin","year":"2024","journal-title":"RSC Adv"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0185","doi-asserted-by":"crossref","DOI":"10.1080\/14686996.2024.2357064","article-title":"Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides","volume":"25","author":"Ahsin","year":"2024","journal-title":"Sci Technol Adv Mater"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0190","doi-asserted-by":"crossref","first-page":"559","DOI":"10.1002\/pca.2767","article-title":"Pharmacokinetic profiling of anticancer phytocompounds using computational approach","volume":"29","author":"Sharma","year":"2018","journal-title":"Phytochem Anal"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0195","doi-asserted-by":"crossref","DOI":"10.1042\/BSR20180459","article-title":"NAD(P)H quinone oxidoreductase (NQO1): an enzyme which needs just enough mobility, in just the right places","volume":"39","author":"Pey","year":"2019","journal-title":"Biosci Rep"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0200","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1080\/17460441.2018.1403419","article-title":"Molecular dynamics simulations and novel drug discovery","volume":"13","author":"Liu","year":"2018","journal-title":"Expert Opin Drug Discov"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0205","doi-asserted-by":"crossref","first-page":"1129","DOI":"10.1016\/j.neuron.2018.08.011","article-title":"Molecular dynamics simulation for all","volume":"99","author":"Hollingsworth","year":"2018","journal-title":"Neuron"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0210","doi-asserted-by":"crossref","first-page":"125","DOI":"10.1016\/j.cplett.2012.07.016","article-title":"Analysis of surface structures of hydrogen bonding in protein\u2013ligand interactions using the alpha shape model","volume":"545","author":"Zhou","year":"2012","journal-title":"Chem Phys Lett"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0215","doi-asserted-by":"crossref","first-page":"1970","DOI":"10.1039\/C7MD00381A","article-title":"A systematic analysis of atomic protein-ligand interactions in the PDB","volume":"8","author":"Ferreira de Freitas","year":"2017","journal-title":"Medchemcomm"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0220","doi-asserted-by":"crossref","first-page":"9478","DOI":"10.1021\/acs.chemrev.9b00055","article-title":"End-point binding free energy calculation with MM\/PBSA and MM\/GBSA: strategies and applications in drug design","volume":"119","author":"Wang","year":"2019","journal-title":"Chem Rev"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0225","doi-asserted-by":"crossref","first-page":"2794","DOI":"10.1002\/prot.23106","article-title":"The VSGB 2.0 model: a next generation energy model for high resolution protein structure modeling","volume":"79","author":"Li","year":"2011","journal-title":"Proteins"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0230","doi-asserted-by":"crossref","first-page":"24504","DOI":"10.1038\/s41598-024-75527-6","article-title":"Investigate the binding of pesticides with the TLR4 receptor protein found in mammals and zebrafish using molecular docking and molecular dynamics simulations","volume":"14","author":"Yadav","year":"2024","journal-title":"Sci Rep"},{"key":"10.1016\/j.ijbiomac.2025.141111_bb0235","doi-asserted-by":"crossref","first-page":"7749","DOI":"10.1038\/s41598-024-58485-x","article-title":"A combination of virtual screening, molecular dynamics simulation, MM\/PBSA, ADMET, and DFT calculations to identify a potential DPP4 inhibitor","volume":"14","author":"Zare","year":"2024","journal-title":"Sci Rep"}],"container-title":["International Journal of Biological Macromolecules"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0141813025016605?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0141813025016605?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,7,18]],"date-time":"2025-07-18T17:42:08Z","timestamp":1752860528000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0141813025016605"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,5]]},"references-count":47,"alternative-id":["S0141813025016605"],"URL":"https:\/\/doi.org\/10.1016\/j.ijbiomac.2025.141111","relation":{},"ISSN":["0141-8130"],"issn-type":[{"value":"0141-8130","type":"print"}],"subject":[],"published":{"date-parts":[[2025,5]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Identification of rheochrysin as a potential anti-cancer inhibitor of NAD(P) H quinone oxidoreductase 1 through ensemble virtual screening, molecular dynamics, MM-GBSA and DFT","name":"articletitle","label":"Article Title"},{"value":"International Journal of Biological Macromolecules","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.ijbiomac.2025.141111","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"141111"}}