{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,2]],"date-time":"2025-07-02T18:35:47Z","timestamp":1751481347656},"reference-count":65,"publisher":"Public Library of Science (PLoS)","issue":"5","license":[{"start":{"date-parts":[[2015,5,1]],"date-time":"2015-05-01T00:00:00Z","timestamp":1430438400000},"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.0123996","type":"journal-article","created":{"date-parts":[[2015,5,1]],"date-time":"2015-05-01T18:15:43Z","timestamp":1430504143000},"page":"e0123996","update-policy":"http:\/\/dx.doi.org\/10.1371\/journal.pone.corrections_policy","source":"Crossref","is-referenced-by-count":5,"title":["Novel Non-Peptide Inhibitors against SmCL1 of Schistosoma mansoni: In Silico Elucidation, Implications and Evaluation via Knowledge Based Drug Discovery"],"prefix":"10.1371","volume":"10","author":[{"given":"Atif","family":"Zafar","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sabahuddin","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Asim","family":"Rizvi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Masood","family":"Ahmad","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"340","published-online":{"date-parts":[[2015,5,1]]},"reference":[{"key":"ref1","doi-asserted-by":"crossref","first-page":"95","DOI":"10.1016\/j.actatropica.2009.11.012","article-title":"Parasites and poverty: the case of schistosomiasis","volume":"113","author":"CH King","year":"2010","journal-title":"Acta Trop"},{"key":"ref2","doi-asserted-by":"crossref","first-page":"733","DOI":"10.1016\/S1473-3099(10)70099-2","article-title":"Schistosomiasis elimination: lessons from the past guide the future","volume":"10","author":"DJ Gray","year":"2010","journal-title":"Lancet Infect Dis"},{"key":"ref3","doi-asserted-by":"crossref","first-page":"1561","DOI":"10.1016\/S0140-6736(05)66457-4","article-title":"Reassessment of the cost of chronic helmintic infection: a meta-analysis of disability-related outcomes in endemic schistosomiasis","volume":"365","author":"CH King","year":"2005","journal-title":"Lancet"},{"key":"ref4","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1016\/S0065-308X(08)60388-7","article-title":"<italic>Schistosoma mansoni<\/italic>: cercaria to schistosomule","volume":"12","author":"MA Stirewalt","year":"1974","journal-title":"Adv Parasitol"},{"key":"ref5","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1186\/1756-3305-4-203","article-title":"Insights into the functional biology of schistosomes","volume":"4","author":"AJ Walker","year":"2011","journal-title":"Parasit Vectors"},{"key":"ref6","doi-asserted-by":"crossref","first-page":"1106","DOI":"10.1016\/S0140-6736(06)69440-3","article-title":"Human schistosomiasis","volume":"368","author":"B Gryseels","year":"2006","journal-title":"Lancet"},{"key":"ref7","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1128\/IAI.67.1.368-374.1999","article-title":"Recombinant expression and localization of <italic>Schistosoma mansoni<\/italic> cathepsin L1 support its role in the degradation of host haemoglobin","volume":"67","author":"CP Brady","year":"1999","journal-title":"Infect Immun"},{"key":"ref8","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1016\/0169-4758(95)80045-X","article-title":"Digestion of haemoglobin by schistosomes: 35 years on","volume":"11","author":"JP Dalton","year":"1995","journal-title":"Parasitol Today"},{"key":"ref9","doi-asserted-by":"crossref","first-page":"1328","DOI":"10.1128\/IAI.64.4.1328-1334.1996","article-title":"Characterization of the cathepsin-like cysteine proteinases of <italic>Schistosoma mansoni<\/italic>","volume":"64","author":"JP Dalton","year":"1996","journal-title":"Infect Immun"},{"key":"ref10","doi-asserted-by":"crossref","first-page":"334","DOI":"10.1016\/0169-4758(88)90002-6","article-title":"Schistosome proteases","volume":"4","author":"JH McKerrow","year":"1988","journal-title":"Parasitol Today"},{"key":"ref11","doi-asserted-by":"crossref","first-page":"433","DOI":"10.1016\/j.cbpa.2007.05.031","article-title":"Chemotherapy of schistosomiasis: present and future","volume":"11","author":"CR Caffrey","year":"2007","journal-title":"Curr Opin Chem Biol"},{"key":"ref12","doi-asserted-by":"crossref","first-page":"S35","DOI":"10.1517\/17460441.2.S1.S35","article-title":"Praziquantel resistance","volume":"2","author":"SS Botros","year":"2007","journal-title":"Expert Opin Drug Discov"},{"issue":"7","key":"ref13","doi-asserted-by":"crossref","first-page":"e478","DOI":"10.1371\/journal.pntd.0000478","article-title":"Drug discovery for schistosomiasis: hit and lead compounds identified in a library of known drugs by medium-throughput phenotypic screening","volume":"3","author":"MH Abdulla","year":"2009","journal-title":"PLoS Negl Trop Dis"},{"issue":"2","key":"ref14","doi-asserted-by":"crossref","first-page":"e4413","DOI":"10.1371\/journal.pone.0004413","article-title":"A comparative chemogenomics strategy to predict potential drug targets in the metazoan pathogen, <italic>Schistosoma mansoni<\/italic>","volume":"4","author":"CR Caffrey","year":"2009","journal-title":"PLoS One"},{"key":"ref15","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1016\/0166-6851(96)02703-X","article-title":"Cysteine protease inhibitors block schistosome haemoglobin degradation in vitro and decrease worm burden and egg production in vivo","volume":"81","author":"MM Wasilewski","year":"1996","journal-title":"Mol Biochem Parasitol"},{"key":"ref16","doi-asserted-by":"crossref","first-page":"11","DOI":"10.1016\/0166-6851(94)90091-4","article-title":"Adult <italic>Schistosoma mansoni<\/italic> express cathepsin L proteinase activity","volume":"67","author":"AM Smith","year":"1994","journal-title":"Mol Biochem Parasitol"},{"issue":"1","key":"ref17","doi-asserted-by":"crossref","first-page":"e14","DOI":"10.1371\/journal.pmed.0040014","article-title":"Schistosomiasis mansoni: novel chemotherapy using a cysteine protease inhibitor","volume":"4","author":"MH Abdulla","year":"2007","journal-title":"Plos Med"},{"key":"ref18","doi-asserted-by":"crossref","first-page":"859","DOI":"10.1007\/s10822-013-9685-z","article-title":"Novel anti-plasmodial hits identified by virtual screening of the ZINC database","volume":"27","author":"G Mugumbate","year":"2013","journal-title":"J Comput Aided Mol Des"},{"key":"ref19","doi-asserted-by":"crossref","first-page":"319","DOI":"10.1016\/0003-2697(89)90602-7","article-title":"Calculation of protein extinction coefficients from amino acid sequence data","volume":"182","author":"SC Gill","year":"1989","journal-title":"Anal Biochem"},{"key":"ref20","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1093\/protein\/4.2.155","article-title":"Correlation between stability of a protein and its dipeptide composition: a novel approach for predicting in vivo stability of a protein from its primary sequence","volume":"4","author":"K Guruprasad","year":"1990","journal-title":"Protein Eng"},{"key":"ref21","first-page":"1895","article-title":"Thermostability and aliphatic index of globular proteins","volume":"88","author":"A Ikai","year":"1980","journal-title":"J Biochem"},{"key":"ref22","doi-asserted-by":"crossref","first-page":"105","DOI":"10.1016\/0022-2836(82)90515-0","article-title":"A simple method for displaying the hydropathic character of a protein","volume":"157","author":"J Kyte","year":"1982","journal-title":"J Mol Biol"},{"key":"ref23","first-page":"571","article-title":"The proteomics protocols handbook","author":"E Gasteiger","year":"2005"},{"key":"ref24","first-page":"681","article-title":"SOPMA: significant improvements in protein secondary structure prediction by consensus prediction from multiple alignments","volume":"11","author":"C Geourjon","year":"1995","journal-title":"Comput Appl Biosci"},{"key":"ref25","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1016\/S0022-2836(05)80360-2","article-title":"Basic local alignment search tool","volume":"215","author":"SF Altschul","year":"1990","journal-title":"J Mol Biol"},{"key":"ref26","doi-asserted-by":"crossref","first-page":"W13","DOI":"10.1093\/nar\/gkr245","article-title":"T-Coffee: a web server for the multiple sequence alignment of protein and RNA sequences using structural information and homology extension","volume":"39","author":"P Di Tommaso","year":"2011","journal-title":"Nucleic Acids Res"},{"key":"ref27","doi-asserted-by":"crossref","first-page":"779","DOI":"10.1006\/jmbi.1993.1626","article-title":"Comparative protein modelling by satisfaction of spatial restraints","volume":"234","author":"A Sali","year":"1993","journal-title":"J Mol Biol"},{"key":"ref28","doi-asserted-by":"crossref","first-page":"3497","DOI":"10.1093\/nar\/gkg500","article-title":"Multiple sequence alignment with the Clustal series of programs","volume":"31","author":"R Chenna","year":"2003","journal-title":"Nucleic Acids Res"},{"key":"ref29","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1002\/prot.340170404","article-title":"Recognition of errors in three-dimensional structures of proteins","volume":"17","author":"MJ Sippl","year":"1993","journal-title":"Proteins"},{"key":"ref30","doi-asserted-by":"crossref","first-page":"W407","DOI":"10.1093\/nar\/gkm290","article-title":"ProSA-web: interactive web service for the recognition of errors in three-dimensional structures of proteins","volume":"35","author":"M Wiederstein","year":"2007","journal-title":"Nucleic Acids Res"},{"key":"ref31","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1107\/S0021889892009944","article-title":"PROCHECK: a program to check the stereochemical quality of protein structures","volume":"26","author":"RA Laskowski","journal-title":"J Appl Crystallogr"},{"key":"ref32","doi-asserted-by":"crossref","first-page":"1073","DOI":"10.1110\/ps.0236803","article-title":"Can correct protein models be identified?","volume":"12","author":"B Wallner","year":"2003","journal-title":"Protein Sci"},{"key":"ref33","doi-asserted-by":"crossref","first-page":"35","DOI":"10.1186\/1472-6807-9-35","article-title":"QMEANclust: estimation of protein model quality by combining a composite scoring function with structural density information","volume":"9","author":"P Benkert","year":"2009","journal-title":"BMC Struct Biol"},{"key":"ref34","doi-asserted-by":"crossref","first-page":"702","DOI":"10.1002\/prot.20264","article-title":"Scoring function for automated assessment of protein structure template quality","volume":"57","author":"Y Zhang","year":"2004","journal-title":"Proteins"},{"key":"ref35","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","article-title":"Zinc\u2014a free database of commercially available compounds for virtual screening","volume":"45","author":"JJ Irwin","year":"2005","journal-title":"J Chem Inf Model"},{"key":"ref36","first-page":"47","article-title":"Bioactive Compound Design. Possibilities for Industrial Use","author":"DA Filimonov","year":"1996"},{"key":"ref37","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1186\/1758-2946-5-20","article-title":"Extracting and connecting chemical structures from text sources using chemicalize.org","volume":"5","author":"C Southan","year":"2013","journal-title":"J Cheminform"},{"key":"ref38","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":"GM Morris","year":"2009","journal-title":"J Comput Chem"},{"key":"ref39","first-page":"57","article-title":"Python: a programming language for software integration and development","volume":"17","author":"MF Sanner","year":"1999","journal-title":"J Mol Graph Model"},{"key":"ref40","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":"EF Pettersen","year":"2004","journal-title":"J Comput Chem"},{"key":"ref41","unstructured":"DeLano WL. The PyMol molecular graphic system. DeLano Scientific, Palo Alto; 1997."},{"key":"ref42","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1016\/j.patrec.2005.10.010","article-title":"An introduction to ROC analysis","volume":"27","author":"T Fawcett","year":"2006","journal-title":"Pattern Recognition Letters"},{"key":"ref43","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","article-title":"GROMACS: a message-passing parallel molecular dynamics implementation","volume":"91","author":"HJC Berendsen","year":"1995","journal-title":"Comp Phys Commun"},{"key":"ref44","doi-asserted-by":"crossref","first-page":"1355","DOI":"10.1107\/S0907444904011679","article-title":"PRODRG: a tool for high-throughput crystallography of protein-ligand complexes","volume":"60","author":"AW Schuttelkopf","year":"2004","journal-title":"Acta Crystallogr D Biol Crystallogr"},{"key":"ref45","doi-asserted-by":"crossref","first-page":"3596","DOI":"10.1021\/jp984217f","article-title":"The GROMOS Biomolecular Simulation Program Package","volume":"103","author":"WRP Scott","year":"1999","journal-title":"J Phys Chem A"},{"key":"ref46","first-page":"331","article-title":"Intermolecular Forces","author":"HJC Berendsen","year":"1981"},{"key":"ref47","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1021\/ci049885e","article-title":"LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters","volume":"45","author":"G Wolber","year":"2005","journal-title":"J Chem Inf Model"},{"key":"ref48","doi-asserted-by":"crossref","first-page":"241","DOI":"10.1016\/j.pt.2004.03.004","article-title":"Blood \u2018n\u2019 guts: an update on schistosome digestive peptidases","volume":"20","author":"CR Caffrey","year":"2004","journal-title":"Trends Parasitol"},{"key":"ref49","doi-asserted-by":"crossref","first-page":"39316","DOI":"10.1074\/jbc.M607128200","article-title":"A multienzyme network functions in intestinal protein digestion by a platyhelminth parasite","volume":"281","author":"M Delcroix","year":"2006","journal-title":"J Biol Chem"},{"key":"ref50","doi-asserted-by":"crossref","first-page":"990","DOI":"10.1110\/ps.073344908","article-title":"Using multiple templates to improve quality of homology models in automated homology modeling","volume":"17","author":"P Larsson","year":"2008","journal-title":"Protein Sci"},{"key":"ref51","doi-asserted-by":"crossref","first-page":"823","DOI":"10.1007\/s10822-013-9682-2","article-title":"Toward the discovery of inhibitors of babesipian-1, a <italic>Babesia bigemina<\/italic> cysteine protease: in vitro evaluation, homology modeling and molecular docking studies","volume":"27","author":"B P\u00e9rez","year":"2013","journal-title":"J Comput Aided Mol Des"},{"key":"ref52","doi-asserted-by":"crossref","first-page":"2507","DOI":"10.1110\/ps.062416606","article-title":"Statistical potential for assessment and prediction of protein structures","volume":"15","author":"MY Shen","year":"2006","journal-title":"Protein Sci"},{"key":"ref53","doi-asserted-by":"crossref","first-page":"396","DOI":"10.1016\/S0076-6879(97)77022-8","article-title":"VERIFY3D: assessment of protein models with three-dimensional profiles","volume":"277","author":"D Eisenberg","year":"1997","journal-title":"Methods Enzymol"},{"key":"ref54","doi-asserted-by":"crossref","first-page":"929","DOI":"10.1038\/218929a0","article-title":"Structure of papain","volume":"218","author":"J Drenth","year":"1968","journal-title":"Nature"},{"key":"ref55","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1016\/S0969-2126(00)00173-8","article-title":"A target within the target: probing cruzain\u2019s P1&apos; site to define structural determinants for the Chagas\u2019 disease protease","volume":"8","author":"LS Brinen","year":"2000","journal-title":"Structure"},{"key":"ref56","doi-asserted-by":"crossref","first-page":"W349","DOI":"10.1093\/nar\/gkt381","article-title":"Scalable web services for the PSIPRED Protein Analysis Workbench","volume":"41","author":"DW Buchan","year":"2013","journal-title":"Nucleic Acids Res"},{"key":"ref57","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0166-6851(01)00438-8","article-title":"Cysteine proteases of parasitic organisms","volume":"120","author":"M Sajid","year":"2002","journal-title":"Mol Biochem Parasitol"},{"key":"ref58","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1016\/S0065-308X(08)60243-2","article-title":"Proteinases and associated genes of parasitic helminths","volume":"43","author":"J Tort","year":"1999","journal-title":"Adv Parasitol"},{"key":"ref59","doi-asserted-by":"crossref","first-page":"46","DOI":"10.1006\/abbi.2000.1905","article-title":"Molecular modelling and substrate specificity of discrete cruzipain-like and cathepsin L-like cysteine proteinases of the human blood fluke <italic>Schistosoma mansoni<\/italic>","volume":"380","author":"CP Brady","year":"2000","journal-title":"Arch Biochem Biophys"},{"key":"ref60","doi-asserted-by":"crossref","first-page":"e1000528","DOI":"10.1371\/journal.pcbi.1000528","article-title":"High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations","volume":"5","author":"N Okimoto","year":"2009","journal-title":"PLos Comput Biol"},{"key":"ref61","doi-asserted-by":"crossref","first-page":"1849","DOI":"10.3923\/pjbs.2013.1849.1861","article-title":"Overview on cysteine protease inhibitors as chemotherapy for Schistosomiasis mansoni in mice and also its effect on the parasitological and immunological profile","volume":"16","author":"A Farid","year":"2013","journal-title":"Pak J Biol Sci"},{"key":"ref62","doi-asserted-by":"crossref","first-page":"2418","DOI":"10.1021\/np500453x","article-title":"Structures and Bioactivities of Dihydrochalcones from Metrodorea stipularis","volume":"77","author":"MC Burger","year":"2014","journal-title":"J Nat Prod"},{"key":"ref63","doi-asserted-by":"crossref","first-page":"e2370","DOI":"10.1371\/journal.pntd.0002370","article-title":"Non-peptide cruzain inhibitors with trypanocidal activity discovered by virtual screening and in vitro assay","volume":"7","author":"HJ Wiggers","year":"2013","journal-title":"PLoS Negl Trop Dis"},{"key":"ref64","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1002\/cmdc.201300354","article-title":"Structural design, synthesis and structure-activity relationships of thiazolidinones with enhanced anti-<italic>Trypanosoma cruzi<\/italic> activity","volume":"9","author":"DR Moreira","year":"2014","journal-title":"ChemMedChem"},{"key":"ref65","doi-asserted-by":"crossref","first-page":"142","DOI":"10.1016\/j.ejmech.2013.04.022","article-title":"Design, synthesis and biological evaluation of new aryl thiosemicarbazone as antichagasic candidates","volume":"67","author":"L Blau","year":"2013","journal-title":"Eur J Med Chem"}],"container-title":["PLOS ONE"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/dx.plos.org\/10.1371\/journal.pone.0123996","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,9,1]],"date-time":"2020-09-01T18:00:14Z","timestamp":1598983214000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pone.0123996"}},"subtitle":[],"editor":[{"given":"Paul","family":"Taylor","sequence":"first","affiliation":[],"role":[{"role":"editor","vocabulary":"crossref"}]}],"short-title":[],"issued":{"date-parts":[[2015,5,1]]},"references-count":65,"journal-issue":{"issue":"5","published-online":{"date-parts":[[2015,5,1]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pone.0123996","relation":{},"ISSN":["1932-6203"],"issn-type":[{"value":"1932-6203","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,5,1]]}}}