{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,18]],"date-time":"2026-03-18T02:06:10Z","timestamp":1773799570337,"version":"3.50.1"},"reference-count":33,"publisher":"Public Library of Science (PLoS)","issue":"1","license":[{"start":{"date-parts":[[2017,1,25]],"date-time":"2017-01-25T00:00:00Z","timestamp":1485302400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.plosone.org"],"crossmark-restriction":false},"short-container-title":["PLoS ONE"],"DOI":"10.1371\/journal.pone.0170846","type":"journal-article","created":{"date-parts":[[2017,1,25]],"date-time":"2017-01-25T19:40:22Z","timestamp":1485373222000},"page":"e0170846","update-policy":"https:\/\/doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":20,"title":["Novel PARP-1 Inhibitor Scaffolds Disclosed by a Dynamic Structure-Based Pharmacophore Approach"],"prefix":"10.1371","volume":"12","author":[{"given":"Salete J.","family":"Baptista","sequence":"first","affiliation":[]},{"given":"Maria M. C.","family":"Silva","sequence":"additional","affiliation":[]},{"given":"Elisabetta","family":"Moroni","sequence":"additional","affiliation":[]},{"given":"Massimiliano","family":"Meli","sequence":"additional","affiliation":[]},{"given":"Giorgio","family":"Colombo","sequence":"additional","affiliation":[]},{"given":"Teresa C. P.","family":"Dinis","sequence":"additional","affiliation":[]},{"given":"Jorge A. R.","family":"Salvador","sequence":"additional","affiliation":[]}],"member":"340","published-online":{"date-parts":[[2017,1,25]]},"reference":[{"issue":"12","key":"ref1","doi-asserted-by":"crossref","first-page":"1219","DOI":"10.1002\/cmdc.201500391","article-title":"Concepts and Molecular Aspects in the Polypharmacology of PARP-1 Inhibitors","volume":"11","author":"D Passeri","year":"2016","journal-title":"ChemMedChem"},{"issue":"3","key":"ref2","doi-asserted-by":"crossref","first-page":"644","DOI":"10.1002\/med.21300","article-title":"Poly(ADP-ribose) polymerase 1 (PARP1) in atherosclerosis: from molecular mechanisms to therapeutic implications","volume":"34","author":"S Xu","year":"2014","journal-title":"Med Res Rev"},{"issue":"4","key":"ref3","doi-asserted-by":"crossref","first-page":"678","DOI":"10.1002\/med.21339","article-title":"Deciphering the insights of poly(ADP-ribosylation) in tumor progression","volume":"35","author":"MI Rodriguez","year":"2015","journal-title":"Med Res Rev"},{"issue":"1","key":"ref4","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1615\/CritRevEukaryotGeneExpr.2013006875","article-title":"Review of poly (ADP-ribose) polymerase (PARP) mechanisms of action and rationale for targeting in cancer and other diseases","volume":"24","author":"J Morales","year":"2014","journal-title":"Critical reviews in eukaryotic gene expression"},{"key":"ref5","doi-asserted-by":"crossref","unstructured":"Scott CL, Swisher EM, Kaufmann SH. Poly (ADP-ribose) polymerase inhibitors: recent advances and future development. Journal of clinical oncology: official journal of the American Society of Clinical Oncology. 2015;33(12):1397\u2013406. Epub 2015\/03\/18. PubMed Central PMCID: PMCPmc4517072.","DOI":"10.1200\/JCO.2014.58.8848"},{"issue":"12","key":"ref6","doi-asserted-by":"crossref","first-page":"e0144287","DOI":"10.1371\/journal.pone.0144287","article-title":"Poly(ADP-Ribosyl)ation Affects Histone Acetylation and Transcription","volume":"10","author":"L Verdone","year":"2015","journal-title":"PLoS One"},{"issue":"12","key":"ref7","doi-asserted-by":"crossref","first-page":"4561","DOI":"10.1021\/jm100012m","article-title":"Evolution of poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors. From concept to clinic","volume":"53","author":"DV Ferraris","year":"2010","journal-title":"J Med Chem"},{"issue":"1","key":"ref8","first-page":"201","article-title":"Review: Inhibition of poly(ADP-ribosyl)ation in cancer: Old and new paradigms revisited","volume":"1846","author":"B Lupo","year":"2014","journal-title":"Biochim Biophys Acta"},{"issue":"6","key":"ref9","doi-asserted-by":"crossref","first-page":"1217","DOI":"10.1016\/j.mam.2013.01.006","article-title":"Therapeutic applications of PARP inhibitors: anticancer therapy and beyond","volume":"34","author":"NJ Curtin","year":"2013","journal-title":"Molecular aspects of medicine"},{"issue":"1","key":"ref10","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1016\/j.maturitas.2015.01.015","article-title":"Review: PARP inhibitors: A new era of targeted therapy","volume":"81","author":"S Tangutoori","year":"2015","journal-title":"Maturitas"},{"issue":"2","key":"ref11","doi-asserted-by":"crossref","first-page":"e1053594","DOI":"10.1080\/23723556.2015.1053594","article-title":"Trial watch\u2014inhibiting PARP enzymes for anticancer therapy","volume":"3","author":"A Sistigu","year":"2016","journal-title":"Molecular & cellular oncology"},{"issue":"19","key":"ref12","doi-asserted-by":"crossref","first-page":"4257","DOI":"10.1158\/1078-0432.CCR-15-0887","article-title":"FDA Approval Summary: Olaparib Monotherapy in Patients with Deleterious Germline BRCA-Mutated Advanced Ovarian Cancer Treated with Three or More Lines of Chemotherapy","volume":"21","author":"G Kim","year":"2015","journal-title":"Clinical cancer research: an official journal of the American Association for Cancer Research"},{"issue":"2","key":"ref13","doi-asserted-by":"crossref","first-page":"e0118187","DOI":"10.1371\/journal.pone.0118187","article-title":"Vasoactivity of rucaparib, a PARP-1 inhibitor, is a complex process that involves myosin light chain kinase, P2 receptors, and PARP itself","volume":"10","author":"CM McCrudden","year":"2015","journal-title":"PLoS One"},{"issue":"6","key":"ref14","doi-asserted-by":"crossref","first-page":"1913","DOI":"10.1002\/jps.23952","article-title":"PARP Inhibitors as P-glyoprotein Substrates","volume":"103","author":"D Lawlor","year":"2014","journal-title":"Journal of pharmaceutical sciences"},{"issue":"1","key":"ref15","doi-asserted-by":"crossref","first-page":"334","DOI":"10.1124\/pr.112.007336","article-title":"Computational methods in drug discovery","volume":"66","author":"G Sliwoski","year":"2014","journal-title":"Pharmacological reviews"},{"issue":"20","key":"ref16","doi-asserted-by":"crossref","first-page":"6237","DOI":"10.1021\/jm800562d","article-title":"Target flexibility: an emerging consideration in drug discovery and design","volume":"51","author":"P Cozzini","year":"2008","journal-title":"J Med Chem"},{"issue":"11","key":"ref17","doi-asserted-by":"crossref","first-page":"2100","DOI":"10.1021\/jm990322h","article-title":"Developing a dynamic pharmacophore model for HIV-1 integrase","volume":"43","author":"HA Carlson","year":"2000","journal-title":"J Med Chem"},{"issue":"41","key":"ref18","doi-asserted-by":"crossref","first-page":"13276","DOI":"10.1021\/ja0469378","article-title":"Incorporating protein flexibility in structure-based drug discovery: using HIV-1 protease as a test case","volume":"126","author":"KL Meagher","year":"2004","journal-title":"Journal of the American Chemical Society"},{"issue":"42","key":"ref19","doi-asserted-by":"crossref","first-page":"12809","DOI":"10.1021\/ja073687x","article-title":"Small molecule inhibitors of the MDM2-p53 interaction discovered by ensemble-based receptor models","volume":"129","author":"AL Bowman","year":"2007","journal-title":"Journal of the American Chemical Society"},{"issue":"26","key":"ref20","doi-asserted-by":"crossref","first-page":"7721","DOI":"10.1021\/jm060836y","article-title":"Small-molecule targeting of heat shock protein 90 chaperone function: rational identification of a new anticancer lead","volume":"49","author":"M Meli","year":"2006","journal-title":"J Med Chem"},{"issue":"10","key":"ref21","doi-asserted-by":"crossref","first-page":"4268","DOI":"10.1039\/c2ra00911k","article-title":"Ligand selection from the analysis of protein conformational substates: new leads targeting the N-terminal domain of Hsp90","volume":"2","author":"A Genoni","year":"2012","journal-title":"RSC Advances"},{"issue":"12","key":"ref22","doi-asserted-by":"crossref","first-page":"8733","DOI":"10.1074\/jbc.M109.085605","article-title":"Non-peptidic thrombospondin-1 mimics as fibroblast growth factor-2 inhibitors: an integrated strategy for the development of new antiangiogenic compounds","volume":"285","author":"G Colombo","year":"2010","journal-title":"The Journal of biological chemistry"},{"issue":"3","key":"ref23","doi-asserted-by":"crossref","first-page":"712","DOI":"10.1002\/prot.21123","article-title":"Comparison of multiple Amber force fields and development of improved protein backbone parameters","volume":"65","author":"V Hornak","year":"2006","journal-title":"Proteins"},{"issue":"9","key":"ref24","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","article-title":"Development and testing of a general amber force field","volume":"25","author":"J Wang","year":"2004","journal-title":"Journal of computational chemistry"},{"issue":"2","key":"ref25","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":"WL Jorgensen","year":"1983","journal-title":"The Journal of Chemical Physics"},{"issue":"12","key":"ref26","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","article-title":"method for Ewald sums in large systems","volume":"98","author":"T Darden","year":"1993","journal-title":"The Journal of Chemical Physics"},{"issue":"3","key":"ref27","doi-asserted-by":"crossref","first-page":"435","DOI":"10.1021\/ct700301q","article-title":"GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation","volume":"4","author":"B Hess","year":"2008","journal-title":"Journal of chemical theory and computation"},{"issue":"1\u20133","key":"ref28","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(00)00129-0","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"46","author":"CA Lipinski","year":"2001","journal-title":"Advanced drug delivery reviews"},{"issue":"12","key":"ref29","doi-asserted-by":"crossref","first-page":"2615","DOI":"10.1021\/jm020017n","article-title":"Molecular properties that influence the oral bioavailability of drug candidates","volume":"45","author":"DF Veber","year":"2002","journal-title":"J Med Chem"},{"issue":"45","key":"ref30","doi-asserted-by":"crossref","first-page":"11225","DOI":"10.1021\/ja9621760","article-title":"Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids","volume":"118","author":"WL Jorgensen","year":"1996","journal-title":"Journal of the American Chemical Society"},{"issue":"1\u20133","key":"ref31","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/S0014-5793(03)01362-0","article-title":"Inhibitor-induced structural change of the active site of human poly(ADP-ribose) polymerase","volume":"556","author":"T Kinoshita","year":"2004","journal-title":"FEBS letters"},{"issue":"17","key":"ref32","doi-asserted-by":"crossref","first-page":"4151","DOI":"10.1021\/jm0499256","article-title":"Rational approaches to discovery of orally active and brain-penetrable quinazolinone inhibitors of poly(ADP-ribose)polymerase","volume":"47","author":"K Hattori","year":"2004","journal-title":"J Med Chem"},{"issue":"2","key":"ref33","doi-asserted-by":"crossref","first-page":"e56284","DOI":"10.1371\/journal.pone.0056284","article-title":"New approaches of PARP-1 inhibitors in human lung cancer cells and cancer stem-like cells by some selected anthraquinone-derived small molecules","volume":"8","author":"YR Lee","year":"2013","journal-title":"PLoS One"}],"container-title":["PLOS ONE"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/dx.plos.org\/10.1371\/journal.pone.0170846","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,5,9]],"date-time":"2020-05-09T03:01:52Z","timestamp":1588993312000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0170846"}},"subtitle":[],"editor":[{"given":"Alessio","family":"Lodola","sequence":"first","affiliation":[]}],"short-title":[],"issued":{"date-parts":[[2017,1,25]]},"references-count":33,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2017,1,25]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pone.0170846","relation":{},"ISSN":["1932-6203"],"issn-type":[{"value":"1932-6203","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,1,25]]}}}