{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,26]],"date-time":"2026-09-26T15:34:48Z","timestamp":1790436888493,"version":"4.1.0"},"reference-count":51,"publisher":"Springer Science and Business Media LLC","issue":"12","license":[{"start":{"date-parts":[[2018,11,10]],"date-time":"2018-11-10T00:00:00Z","timestamp":1541808000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"funder":[{"name":"Behbahan Faculty of Medical Sciences","award":["9523"],"award-info":[{"award-number":["9523"]}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2018,12]]},"DOI":"10.1007\/s00894-018-3858-6","type":"journal-article","created":{"date-parts":[[2018,11,10]],"date-time":"2018-11-10T02:20:37Z","timestamp":1541816437000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":34,"title":["In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment"],"prefix":"10.1007","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1251-6704","authenticated-orcid":false,"given":"Vahid","family":"Zarezade","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marzie","family":"Abolghasemi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fakher","family":"Rahim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ali","family":"Veisi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mohammad","family":"Behbahani","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2018,11,10]]},"reference":[{"issue":"6","key":"3858_CR1","doi-asserted-by":"publisher","first-page":"408","DOI":"10.3322\/caac.20134","volume":"61","author":"C DeSantis","year":"2011","unstructured":"DeSantis C, Siegel R, Bandi P, Jemal A (2011) Breast cancer statistics, 2011. CA Cancer J Clin. 61(6):408\u2013418. \n                    https:\/\/doi.org\/10.3322\/caac.20134","journal-title":"CA Cancer J Clin."},{"issue":"1","key":"3858_CR2","doi-asserted-by":"publisher","first-page":"60","DOI":"10.1186\/s13058-015-0560-9","volume":"17","author":"A Toss","year":"2015","unstructured":"Toss A, Cristofanilli M (2015) Molecular characterization and targeted therapeutic approaches in breast cancer. Breast Cancer Res 17(1):60. \n                    https:\/\/doi.org\/10.1186\/s13058-015-0560-9","journal-title":"Breast Cancer Res"},{"issue":"15","key":"3858_CR3","doi-asserted-by":"publisher","first-page":"6994","DOI":"10.1073\/pnas.0912708107","volume":"107","author":"ML Gatza","year":"2010","unstructured":"Gatza ML, Lucas JE, Barry WT, Kim JW, Wang Q, D. Crawford M, B. Datto M, Kelley M, Mathey-Prevot B, Potti A, Nevins JR (2010) A pathway-based classification of human breast cancer. Proc Natl Acad Sci USA 107(15):6994\u20136999. \n                    https:\/\/doi.org\/10.1073\/pnas.0912708107","journal-title":"Proc Natl Acad Sci USA"},{"issue":"19","key":"3858_CR4","doi-asserted-by":"publisher","first-page":"3831","DOI":"10.1016\/j.jmb.2016.06.020","volume":"428","author":"SL Grimm","year":"2016","unstructured":"Grimm SL, Hartig SM, Edwards DP (2016) Progesterone receptor signaling mechanisms. J Mol Biol 428(19):3831\u20133849. \n                    https:\/\/doi.org\/10.1016\/j.jmb.2016.06.020","journal-title":"J Mol Biol"},{"issue":"1","key":"3858_CR5","doi-asserted-by":"publisher","first-page":"10","DOI":"10.1186\/1471-2199-13-10","volume":"13","author":"HA Abdel-Hafiz","year":"2012","unstructured":"Abdel-Hafiz HA, Horwitz KB (2012) Control of progesterone receptor transcriptional synergy by SUMOylation and deSUMOylation. BMC Mol Biol 13(1):10. \n                    https:\/\/doi.org\/10.1186\/1471-2199-13-10","journal-title":"BMC Mol Biol"},{"issue":"5","key":"3858_CR6","doi-asserted-by":"publisher","first-page":"197","DOI":"10.1186\/bcr452","volume":"4","author":"E Anderson","year":"2002","unstructured":"Anderson E (2002) Progesterone receptors - animal models and cell signaling in breast cancer: the role of oestrogen and progesterone receptors in human mammary development and tumorigenesis. Breast Cancer Res 4(5):197. \n                    https:\/\/doi.org\/10.1186\/bcr452","journal-title":"Breast Cancer Res"},{"issue":"10","key":"3858_CR7","doi-asserted-by":"publisher","first-page":"7313","DOI":"10.1074\/jbc.275.10.7313","volume":"275","author":"DL Bain","year":"2000","unstructured":"Bain DL, Franden MA, McManaman JL, Takimoto GS, Horwitz KB (2000) The N-terminal region of the human progesterone A-receptor: structural analysis and the influence of the dna binding domain. J Biol Chem 275(10):7313\u20137320. \n                    https:\/\/doi.org\/10.1074\/jbc.275.10.7313","journal-title":"J Biol Chem"},{"issue":"0","key":"3858_CR8","doi-asserted-by":"publisher","first-page":"95","DOI":"10.1387\/ijdb.140069mw","volume":"58","author":"M Wetendorf","year":"2014","unstructured":"Wetendorf M, Demayo FJ (2014) Progesterone receptor signaling in the initiation of pregnancy and preservation of a healthy uterus. Int J Dev Biol 58(0):95\u2013106. \n                    https:\/\/doi.org\/10.1387\/ijdb.140069mw","journal-title":"Int J Dev Biol"},{"issue":"6","key":"3858_CR9","doi-asserted-by":"publisher","first-page":"509","DOI":"10.1021\/mp0500418","volume":"2","author":"H Li","year":"2005","unstructured":"Li H, Fidler ML, Lim CS (2005) Effect of initial subcellular localization of progesterone receptor on import kinetics and transcriptional activity. Mol Pharm 2(6):509\u2013518. \n                    https:\/\/doi.org\/10.1021\/mp0500418","journal-title":"Mol Pharm"},{"issue":"9","key":"3858_CR10","doi-asserted-by":"publisher","first-page":"1045","DOI":"10.1080\/14728222.2016.1180368","volume":"20","author":"A Wagenfeld","year":"2016","unstructured":"Wagenfeld A, Saunders PTK, Whitaker L, Critchley HOD (2016) Selective progesterone receptor modulators (SPRMs): progesterone receptor action, mode of action on the endometrium and treatment options in gynecological therapies. Expert Opin Ther Targets 20(9):1045\u20131054. \n                    https:\/\/doi.org\/10.1080\/14728222.2016.1180368","journal-title":"Expert Opin Ther Targets"},{"issue":"4","key":"3858_CR11","doi-asserted-by":"publisher","first-page":"266","DOI":"10.4103\/0253-7613.16581","volume":"37","author":"C Girish","year":"2005","unstructured":"Girish C, Jayanthi M, Sivaraman G (2005) Asoprisnil: A selective progesterone receptor modulator. Indian J Pharmacol 37(4):266","journal-title":"Indian J Pharmacol"},{"issue":"2","key":"3858_CR12","doi-asserted-by":"publisher","first-page":"436","DOI":"10.1097\/00003081-199606000-00017","volume":"39","author":"A Robbins","year":"1996","unstructured":"Robbins A, Spitz IM (1996) Mifepristone: clinical pharmacology. Clin Obstet Gynecol 39(2):436\u2013450","journal-title":"Clin Obstet Gynecol"},{"issue":"10\u201313","key":"3858_CR13","doi-asserted-by":"publisher","first-page":"981","DOI":"10.1016\/j.steroids.2003.08.007","volume":"68","author":"IM Spitz","year":"2003","unstructured":"Spitz IM (2003) Progesterone antagonists and progesterone receptor modulators: an overview. Steroids 68(10\u201313):981\u2013993. \n                    https:\/\/doi.org\/10.1016\/j.steroids.2003.08.007","journal-title":"Steroids"},{"key":"3858_CR14","unstructured":"Buss A (2010) Chiral centers. In: Natural product chemistry for drug discovery. RSC, London, p 37"},{"issue":"3","key":"3858_CR15","doi-asserted-by":"publisher","first-page":"403","DOI":"10.1016\/S0022-2836(05)80360-2","volume":"215","author":"SF Altschul","year":"1990","unstructured":"Altschul SF, Gish W, Miller W, Myers EW, Lipman DJ (1990) Basic local alignment search tool. J Mol Biol 215(3):403\u2013410. \n                    https:\/\/doi.org\/10.1016\/S0022-2836(05)80360-2","journal-title":"J Mol Biol"},{"key":"3858_CR16","doi-asserted-by":"publisher","first-page":"50","DOI":"10.1002\/(SICI)1097-0134(1997)1+<50::AID-PROT8>3.0.CO;2-S","volume":"1","author":"R Sanchez","year":"1997","unstructured":"Sanchez R, Sali A (1997) Evaluation of comparative protein structure modeling by MODELLER-3. Proteins Suppl 1:50\u201358","journal-title":"Proteins Suppl"},{"issue":"1","key":"3858_CR17","doi-asserted-by":"publisher","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"91","author":"HJC Berendsen","year":"1995","unstructured":"Berendsen HJC, van der Spoel D, van Drunen R (1995) GROMACS: a message-passing parallel molecular dynamics implementation. Comput Phys Commun 91(1):43\u201356. \n                    https:\/\/doi.org\/10.1016\/0010-4655(95)00042-E","journal-title":"Comput Phys Commun"},{"issue":"1","key":"3858_CR18","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"NM O'Boyle","year":"2011","unstructured":"O'Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) Open babel: an open chemical toolbox. Journal of Cheminformatics 3(1):33. \n                    https:\/\/doi.org\/10.1186\/1758-2946-3-33","journal-title":"Journal of Cheminformatics"},{"issue":"2","key":"3858_CR19","doi-asserted-by":"publisher","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comb Chem 31(2):455\u2013461. \n                    https:\/\/doi.org\/10.1002\/jcc.21334","journal-title":"J Comb Chem"},{"issue":"suppl_2","key":"3858_CR20","doi-asserted-by":"publisher","first-page":"W738","DOI":"10.1093\/nar\/gkl065","volume":"34","author":"MA Miteva","year":"2006","unstructured":"Miteva MA, Violas S, Montes M, Gomez D, Tuffery P, Villoutreix BO (2006) FAF-drugs: free ADME\/tox filtering of compound collections. Nucleic Acids Res 34(suppl_2):W738\u2013W744. \n                    https:\/\/doi.org\/10.1093\/nar\/gkl065","journal-title":"Nucleic Acids Res"},{"issue":"16","key":"3858_CR21","doi-asserted-by":"publisher","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"GM Morris","year":"2009","unstructured":"Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ (2009) AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J Comput Chem 30(16):2785\u20132791. \n                    https:\/\/doi.org\/10.1002\/jcc.21256","journal-title":"J Comput Chem"},{"issue":"2","key":"3858_CR22","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","volume":"25","author":"J Wang","year":"2006","unstructured":"Wang J, Wang W, Kollman PA, Case DA (2006) Automatic atom type and bond type perception in molecular mechanical calculations. J Mol Graph Model 25(2):247\u2013260. \n                    https:\/\/doi.org\/10.1016\/j.jmgm.2005.12.005","journal-title":"J Mol Graph Model"},{"issue":"9","key":"3858_CR23","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2004","unstructured":"Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) Development and testing of a general amber force field. J Comput Chem 25(9):1157\u20131174. \n                    https:\/\/doi.org\/10.1002\/jcc.20035","journal-title":"J Comput Chem"},{"issue":"16","key":"3858_CR24","doi-asserted-by":"publisher","first-page":"1623","DOI":"10.1002\/jcc.10128","volume":"23","author":"A Jakalian","year":"2002","unstructured":"Jakalian A, Jack DB, Bayly CI (2002) Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. J Comput Chem 23(16):1623\u20131641. \n                    https:\/\/doi.org\/10.1002\/jcc.10128","journal-title":"J Comput Chem"},{"key":"3858_CR25","doi-asserted-by":"publisher","first-page":"193","DOI":"10.1007\/978-1-62703-658-0_11","volume":"1084","author":"CC David","year":"2014","unstructured":"David CC, Jacobs DJ (2014) Principal component analysis: a method for determining the essential dynamics of proteins. Methods Mol Biol 1084:193\u2013226. \n                    https:\/\/doi.org\/10.1007\/978-1-62703-658-0_11","journal-title":"Methods Mol Biol"},{"issue":"10","key":"3858_CR26","doi-asserted-by":"publisher","first-page":"e77453","DOI":"10.1371\/journal.pone.0077453","volume":"8","author":"A Kumar","year":"2013","unstructured":"Kumar A, Rajendran V, Sethumadhavan R, Purohit R (2013) Molecular dynamic simulation reveals damaging impact of RAC1 F28L mutation in the switch I region. PLoS One 8(10):e77453. \n                    https:\/\/doi.org\/10.1371\/journal.pone.0077453","journal-title":"PLoS One"},{"key":"3858_CR27","doi-asserted-by":"publisher","first-page":"5868","DOI":"10.1038\/srep05868","volume":"4","author":"GPD C","year":"2014","unstructured":"C GPD, B R, Chakraborty C, N N, Ali SK, Zhu H (2014) Structural signature of the G719S-T790M double mutation in the EGFR kinase domain and its response to inhibitors. Sci Rep 4:5868. \n                    https:\/\/doi.org\/10.1038\/srep05868","journal-title":"Sci Rep"},{"key":"3858_CR28","unstructured":"The PyMOL Molecular Graphics System, Version 2.0, Schr\u00f6dinger, LLC"},{"issue":"5","key":"3858_CR29","doi-asserted-by":"publisher","first-page":"449","DOI":"10.1517\/17460441.2015.1032936","volume":"10","author":"S Genheden","year":"2015","unstructured":"Genheden S, Ryde U (2015) The MM\/PBSA and MM\/GBSA methods to estimate ligand-binding affinities. Expert Opin Drug Discovery 10(5):449\u2013461. \n                    https:\/\/doi.org\/10.1517\/17460441.2015.1032936","journal-title":"Expert Opin Drug Discovery"},{"issue":"7","key":"3858_CR30","doi-asserted-by":"publisher","first-page":"1951","DOI":"10.1021\/ci500020m","volume":"54","author":"R Kumari","year":"2014","unstructured":"Kumari R, Kumar R, Lynn A (2014) g_mmpbsa\u2014a GROMACS tool for high-throughput MM-PBSA calculations. J Chem Inf Model 54(7):1951\u20131962. \n                    https:\/\/doi.org\/10.1021\/ci500020m","journal-title":"J Chem Inf Model"},{"issue":"18","key":"3858_CR31","doi-asserted-by":"publisher","first-page":"10037","DOI":"10.1073\/pnas.181342398","volume":"98","author":"NA Baker","year":"2001","unstructured":"Baker NA, Sept D, Joseph S, Holst MJ, McCammon JA (2001) Electrostatics of nanosystems: application to microtubules and the ribosome. Proc Natl Acad Sci USA 98(18):10037\u201310041. \n                    https:\/\/doi.org\/10.1073\/pnas.181342398","journal-title":"Proc Natl Acad Sci USA"},{"issue":"9","key":"3858_CR32","doi-asserted-by":"publisher","first-page":"1511","DOI":"10.1002\/pro.5560020916","volume":"2","author":"C Colovos","year":"1993","unstructured":"Colovos C, Yeates TO (1993) Verification of protein structures: patterns of nonbonded atomic interactions. Protein Sci 2(9):1511\u20131519. \n                    https:\/\/doi.org\/10.1002\/pro.5560020916","journal-title":"Protein Sci"},{"issue":"5016","key":"3858_CR33","doi-asserted-by":"publisher","first-page":"164","DOI":"10.1126\/science.1853201","volume":"253","author":"J Bowie","year":"1991","unstructured":"Bowie J, Luthy R, Eisenberg D (1991) A method to identify protein sequences that fold into a known three-dimensional structure. Science 253(5016):164\u2013170. \n                    https:\/\/doi.org\/10.1126\/science.1853201","journal-title":"Science"},{"issue":"6","key":"3858_CR34","doi-asserted-by":"publisher","first-page":"365","DOI":"10.1016\/j.phrs.2009.01.017","volume":"59","author":"S Nobili","year":"2009","unstructured":"Nobili S, Lippi D, Witort E, Donnini M, Bausi L, Mini E, Capaccioli S (2009) Natural compounds for cancer treatment and prevention. Pharmacol Res 59(6):365\u2013378. \n                    https:\/\/doi.org\/10.1016\/j.phrs.2009.01.017","journal-title":"Pharmacol Res"},{"issue":"Supplement C","key":"3858_CR35","doi-asserted-by":"publisher","first-page":"180","DOI":"10.1016\/j.jtbi.2017.03.010","volume":"420","author":"M Karami","year":"2017","unstructured":"Karami M, Jalali C, Mirzaie S (2017) Combined virtual screening, MMPBSA, molecular docking and dynamics studies against deadly anthrax: an in silico effort to inhibit bacillus anthracis nucleoside hydrolase. J Theor Biol 420(Supplement C):180\u2013189. \n                    https:\/\/doi.org\/10.1016\/j.jtbi.2017.03.010","journal-title":"J Theor Biol"},{"issue":"Supplement C","key":"3858_CR36","doi-asserted-by":"publisher","first-page":"65","DOI":"10.1016\/j.jmgm.2012.10.008","volume":"39","author":"H Park","year":"2013","unstructured":"Park H, Park SY, Ryu SE (2013) Homology modeling and virtual screening approaches to identify potent inhibitors of slingshot phosphatase 1. J Mol Graph Model 39(Supplement C):65\u201370. \n                    https:\/\/doi.org\/10.1016\/j.jmgm.2012.10.008","journal-title":"J Mol Graph Model"},{"issue":"1","key":"3858_CR37","doi-asserted-by":"publisher","first-page":"63","DOI":"10.1007\/s12539-014-0189-x","volume":"6","author":"P Manivannan","year":"2014","unstructured":"Manivannan P, Muralitharan G (2014) Molecular modeling of abc transporter system\u2014permease proteins from Microcoleus chthonoplastes PCC 7420 for effective binding against secreted aspartyl proteinases in Candida albicans\u2014a therapeutic intervention. Interdisciplinary Sciences: Computational Life Sciences 6(1):63\u201370. \n                    https:\/\/doi.org\/10.1007\/s12539-014-0189-x","journal-title":"Interdisciplinary Sciences: Computational Life Sciences"},{"issue":"5","key":"3858_CR38","doi-asserted-by":"publisher","first-page":"741","DOI":"10.1002\/jat.3302","volume":"36","author":"IA Sheikh","year":"2016","unstructured":"Sheikh IA (2016) Stereoselectivity and the potential endocrine disrupting activity of di-(2-ethylhexyl)phthalate (DEHP) against human progesterone receptor: a computational perspective. J Appl Toxicol 36(5):741\u2013747. \n                    https:\/\/doi.org\/10.1002\/jat.3302","journal-title":"J Appl Toxicol"},{"issue":"6","key":"3858_CR39","doi-asserted-by":"publisher","first-page":"836","DOI":"10.1002\/jat.3221","volume":"36","author":"MK Sarath Josh","year":"2016","unstructured":"Sarath Josh MK, Pradeep S, Vijayalekshmy Amma KS, Sudha Devi R, Balachandran S, Sreejith MN, Benjamin S (2016) Human ketosteroid receptors interact with hazardous phthalate plasticizers and their metabolites: an in silico study. J Appl Toxicol 36(6):836\u2013843. \n                    https:\/\/doi.org\/10.1002\/jat.3221","journal-title":"J Appl Toxicol"},{"key":"3858_CR40","doi-asserted-by":"publisher","unstructured":"Jadhav A, Dash R, Hirwani R, Abdin M (2017) Sequence and structure insights of kazal type thrombin inhibitor protein: studied with phylogeny, homology modeling and dynamic MM\/GBSA studies. Int J Biol Macromol. \n                    https:\/\/doi.org\/10.1016\/j.ijbiomac.2017.11.020","DOI":"10.1016\/j.ijbiomac.2017.11.020"},{"issue":"11","key":"3858_CR41","doi-asserted-by":"publisher","first-page":"e0165824","DOI":"10.1371\/journal.pone.0165824","volume":"11","author":"L Zheng","year":"2016","unstructured":"Zheng L, Lin VC, Mu Y (2016) Exploring flexibility of progesterone receptor ligand binding domain using molecular dynamics. PLoS One 11(11):e0165824. \n                    https:\/\/doi.org\/10.1371\/journal.pone.0165824","journal-title":"PLoS One"},{"key":"3858_CR42","doi-asserted-by":"publisher","unstructured":"John A, Sivashanmugam M, Umashankar V, Natarajan SK (2016) Virtual screening, molecular dynamics, and binding free energy calculations on human carbonic anhydrase IX catalytic domain for deciphering potential leads. J Biomol Struct Dyn 1\u201314. \n                    https:\/\/doi.org\/10.1080\/07391102.2016.1207565","DOI":"10.1080\/07391102.2016.1207565"},{"issue":"3","key":"3858_CR43","doi-asserted-by":"publisher","first-page":"802","DOI":"10.1016\/j.bbamem.2010.12.004","volume":"1808","author":"M Shahlaei","year":"2011","unstructured":"Shahlaei M, Madadkar-Sobhani A, Mahnam K, Fassihi A, Saghaie L, Mansourian M (2011) Homology modeling of human CCR5 and analysis of its binding properties through molecular docking and molecular dynamics simulation. Biochim Biophys Acta Biomembr 1808(3):802\u2013817. \n                    https:\/\/doi.org\/10.1016\/j.bbamem.2010.12.004","journal-title":"Biochim Biophys Acta Biomembr"},{"issue":"3","key":"3858_CR44","doi-asserted-by":"publisher","first-page":"1600060","DOI":"10.1002\/minf.201600060","volume":"36","author":"S Sepehri","year":"2017","unstructured":"Sepehri S, Saghaie L, Fassihi A (2017) Anti-HIV-1 activity prediction of novel Gp41 inhibitors using structure-based virtual screening and molecular dynamics simulation. Molecular Informatics 36(3):1600060. \n                    https:\/\/doi.org\/10.1002\/minf.201600060","journal-title":"Molecular Informatics"},{"issue":"11","key":"3858_CR45","doi-asserted-by":"publisher","first-page":"2399","DOI":"10.1080\/07391102.2015.1117397","volume":"34","author":"Z Fakhar","year":"2016","unstructured":"Fakhar Z, Naiker S, Alves CN, Govender T, Maguire GEM, Lameira J, Lamichhane G, Kruger HG, Honarparvar B (2016) A comparative modeling and molecular docking study on Mycobacterium tuberculosis targets involved in peptidoglycan biosynthesis. J Biomol Struct Dyn 34(11):2399\u20132417. \n                    https:\/\/doi.org\/10.1080\/07391102.2015.1117397","journal-title":"J Biomol Struct Dyn"},{"issue":"1","key":"3858_CR46","doi-asserted-by":"publisher","first-page":"25","DOI":"10.1007\/s00894-016-3192-9","volume":"23","author":"X Yang","year":"2017","unstructured":"Yang X, Lu J, Ying M, Mu J, Li P, Liu Y (2017) Docking and molecular dynamics studies on triclosan derivatives binding to FabI. J Mol Model 23(1):25. \n                    https:\/\/doi.org\/10.1007\/s00894-016-3192-9","journal-title":"J Mol Model"},{"issue":"4","key":"3858_CR47","doi-asserted-by":"publisher","first-page":"391","DOI":"10.1080\/10799893.2017.1298129","volume":"37","author":"S Verma","year":"2017","unstructured":"Verma S, Singh A, Kumari A, Tyagi C, Goyal S, Jamal S, Grover A (2017) Natural polyphenolic inhibitors against the antiapoptotic BCL-2. J Recept Signal Transduct Res 37(4):391\u2013400. \n                    https:\/\/doi.org\/10.1080\/10799893.2017.1298129","journal-title":"J Recept Signal Transduct Res"},{"issue":"Supplement C","key":"3858_CR48","doi-asserted-by":"publisher","first-page":"224","DOI":"10.1016\/j.compbiolchem.2017.04.002","volume":"68","author":"SP Singh","year":"2017","unstructured":"Singh SP, Gupta D (2017) Discovery of potential inhibitor against human acetylcholinesterase: a molecular docking and molecular dynamics investigation. Comput Biol Chem 68(Supplement C):224\u2013230. \n                    https:\/\/doi.org\/10.1016\/j.compbiolchem.2017.04.002","journal-title":"Comput Biol Chem"},{"issue":"1","key":"3858_CR49","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1007\/s11120-016-0292-4","volume":"131","author":"V Zobnina","year":"2017","unstructured":"Zobnina V, Lambreva MD, Rea G, Campi G, Antonacci A, Scognamiglio V, Giardi MT, Polticelli F (2017) The plastoquinol\u2013plastoquinone exchange mechanism in photosystem II: insight from molecular dynamics simulations. Photosynth Res 131(1):15\u201330. \n                    https:\/\/doi.org\/10.1007\/s11120-016-0292-4","journal-title":"Photosynth Res"},{"issue":"8","key":"3858_CR50","doi-asserted-by":"publisher","first-page":"5576","DOI":"10.1039\/C7SC00980A","volume":"8","author":"R Aguayo-Ortiz","year":"2017","unstructured":"Aguayo-Ortiz R, Chavez-Garcia C, Straub JE, Dominguez L (2017) Characterizing the structural ensemble of [gamma]-secretase using a multiscale molecular dynamics approach. Chem Sci 8(8):5576\u20135584. \n                    https:\/\/doi.org\/10.1039\/C7SC00980A","journal-title":"Chem Sci"},{"issue":"8","key":"3858_CR51","doi-asserted-by":"publisher","first-page":"180","DOI":"10.1007\/s00894-016-3056-3","volume":"22","author":"SA Saadhali","year":"2016","unstructured":"Saadhali SA, Hassan S, Hanna LE, Ranganathan UD, Kumar V (2016) Homology modeling, substrate docking, and molecular simulation studies of mycobacteriophage Che12 lysin A. J Mol Model 22(8):180. \n                    https:\/\/doi.org\/10.1007\/s00894-016-3056-3","journal-title":"J Mol Model"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-018-3858-6\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-018-3858-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-018-3858-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,11,9]],"date-time":"2019-11-09T19:07:38Z","timestamp":1573326458000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-018-3858-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,11,10]]},"references-count":51,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2018,12]]}},"alternative-id":["3858"],"URL":"https:\/\/doi.org\/10.1007\/s00894-018-3858-6","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,11,10]]},"assertion":[{"value":"20 June 2018","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"12 October 2018","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 November 2018","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Compliance with ethical standards"}},{"value":"None Declared.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"337"}}