{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,6,27]],"date-time":"2024-06-27T08:30:53Z","timestamp":1719477053188},"reference-count":16,"publisher":"Bentham Science Publishers Ltd.","issue":"1","license":[{"start":{"date-parts":[[2017,11,30]],"date-time":"2017-11-30T00:00:00Z","timestamp":1512000000000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/legalcode"}],"content-domain":{"domain":["openmedicinalchemistryjournal.com","benthamopen.com"],"crossmark-restriction":true},"short-container-title":["TOMCJ"],"published-print":{"date-parts":[[2017,11,30]]},"abstract":"\n Introduction:<\/jats:title>\n Ebola Virus Disease (EVD) is caused by Ebola virus, which is often accompanied by fatal hemorrhagic fever upon infection in humans. This virus has caused the majority of deaths in human. There are no proper vaccinations and medications available for EVD. It is pivoting the attraction of scientist to develop the potent vaccination or novel lead to inhibit Ebola virus.<\/jats:p>\n <\/jats:sec>\n \n Methods & Materials:<\/jats:title>\n In the present study, we developed 3D-QSAR and the pharmacophoric model from the previous reported potent compounds for the Ebola virus.<\/jats:p>\n <\/jats:sec>\n \n Results & Discussion:<\/jats:title>\n Results & Discussion: The pharmacophoric model AAAP.116 was generated with better survival value and selectivity. Moreover, the 3D-QSAR model also showed the best r2 value 0.99 using PLS factor. Thereby, we found the higher F value, which demonstrated the statistical significance of both the models. Furthermore, homological modeling and molecular docking study were performed to analyze the affinity of the potent lead. This showed the best binding energy and bond formation with targeted protein.<\/jats:p>\n <\/jats:sec>\n \n Conclusion:<\/jats:title>\n Finally, all the results of this study concluded that 3D-QSAR and Pharmacophore models may be helpful to search potent lead for EVD treatment in future.<\/jats:p>\n <\/jats:sec>","DOI":"10.2174\/1874104501711010127","type":"journal-article","created":{"date-parts":[[2017,12,1]],"date-time":"2017-12-01T07:01:47Z","timestamp":1512111707000},"page":"127-137","update-policy":"http:\/\/dx.doi.org\/10.2174\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Molecular Docking, Pharmacophore, and 3D-QSAR Approach: Can Adenine Derivatives Exhibit Significant Inhibitor Towards Ebola Virus?"],"prefix":"10.2174","volume":"11","author":[{"given":"Amit","family":"Rai","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mohamed H.","family":"Aboumanei","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Suraj P.","family":"Verma","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sachidanand","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Vinit","family":"Raj","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"965","reference":[{"key":"ref1","doi-asserted-by":"publisher","first-page":"2083","DOI":"10.1007\/s00705-010-0814-x","volume":"155","author":"Kuhn J.H.","year":"2010","unstructured":"Kuhn JH, Becker S, Ebihara H, et al. \n Proposal for a revised taxonomy of the family Filoviridae: Classification, names of taxa and viruses, and virus abbreviations. \n Arch Virol \n 2010; \n 155\n (12)\n : 2083-103.","journal-title":"Arch. Virol."},{"key":"ref2","doi-asserted-by":"publisher","first-page":"387","DOI":"10.1126\/science.1092528","volume":"303","author":"Leroy E.M.","year":"2004","unstructured":"Leroy EM, Rouquet P, Formenty P, et al. \n Multiple Ebola virus transmission events and rapid decline of central African wildlife. \n Science \n 2004; \n 303\n (5656)\n : 387-90.","journal-title":"Science"},{"key":"ref3","doi-asserted-by":"publisher","first-page":"39","DOI":"10.1016\/S1286-4579(00)00287-2","volume":"2","author":"Gonzalez J.P.","year":"2000","unstructured":"Gonzalez JP, Nakoune E, Slenczka W, Vidal P, Morvan JM. \n Ebola and Marburg virus antibody prevalence in selected populations of the Central African Republic. \n Microbes Infect \n 2000; \n 2\n (1)\n : 39-44.","journal-title":"Microbes Infect."},{"key":"ref4","doi-asserted-by":"publisher","first-page":"12746","DOI":"10.1073\/pnas.1507442112","volume":"112","author":"Murray K.A.","year":"2015","unstructured":"Murray KA, Preston N, Allen T, Zambrana-Torrelio C, Hosseini PR, Daszak P. \n Global biogeography of human infectious diseases. \n Proc Natl Acad Sci USA \n 2015; \n 112\n (41)\n : 12746-51.","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"ref5","doi-asserted-by":"publisher","first-page":"e141","DOI":"10.1371\/journal.pbio.0020141","volume":"2","author":"Guernier V.","year":"2004","unstructured":"Guernier V, Hochberg ME, Gu\u00e9gan J-F. \n Ecology drives the worldwide distribution of human diseases. \n PLoS Biol \n 2004; \n 2\n (6)\n : e141.","journal-title":"PLoS Biol."},{"key":"ref6","doi-asserted-by":"publisher","first-page":"1544","DOI":"10.1644\/06-MAMM-A-280R1.1","volume":"88","author":"Peterson A.T.","year":"2007","unstructured":"Peterson AT, Pape\u015f M, Carroll DS, Leirs H, Johnson KM. \n Mammal taxa constituting potential coevolved reservoirs of filoviruses. \n J Mammal \n 2007; \n 88\n (6)\n : 1544-54.","journal-title":"J. Mammal."},{"key":"ref7","doi-asserted-by":"publisher","unstructured":"Peterson A T, Bauer J T, Mills J N. \n Ecologic and Geographic Distribution of Filovirus Disease \n 2004; \n 10","DOI":"10.3201\/eid1001.030125"},{"key":"ref8","doi-asserted-by":"publisher","first-page":"1005","DOI":"10.1016\/j.micinf.2005.04.006","volume":"7","author":"Pourrut X.","year":"2005","unstructured":"Pourrut X, Kumulungui B, Wittmann T, et al. \n The natural history of Ebola virus in Africa. \n Microbes Infect \n 2005; \n 7\n (7-8)\n : 1005-14.","journal-title":"Microbes Infect."},{"key":"ref9","doi-asserted-by":"publisher","first-page":"735","DOI":"10.1111\/j.1466-8238.2008.00411.x","volume":"17","author":"Real R.","year":"2008","unstructured":"Real R, Olivero J, Vargas JM. \n Using chorotypes to deconstruct biogeographical and biodiversity patterns: The case of breeding waterbirds in Europe. \n Glob Ecol Biogeogr \n 2008; \n 17\n (6)\n : 735-46.","journal-title":"Glob. Ecol. Biogeogr."},{"key":"ref10","doi-asserted-by":"publisher","first-page":"S240","DOI":"10.1086\/514316","volume":"179","author":"Huggins J.","year":"1999","unstructured":"Huggins J, Zhang Z-X, Bray M. \n Antiviral drug therapy of filovirus infections: S-adenosylhomocysteine hydrolase inhibitors inhibit Ebola virus in vitro and in a lethal mouse model. \n J Infect Dis \n 1999; \n 179\n (Suppl. 1)\n : S240-7.","journal-title":"J. Infect. Dis."},{"key":"ref11","doi-asserted-by":"publisher","first-page":"3478","DOI":"10.1007\/s00044-012-0349-7","volume":"22","author":"Deora G.S.","year":"2013","unstructured":"Deora GS, Joshi P, Rathore V, Kumar KL, Ohlyan R, Kandale A. \n Pharmacophore modeling and 3D QSAR analysis of isothiazolidinedione derivatives as PTP1B inhibitors. \n Med Chem Res \n 2013; \n 22\n (7)\n : 3478-84.","journal-title":"Med. Chem. Res."},{"key":"ref12","doi-asserted-by":"publisher","first-page":"10509","DOI":"10.1021\/ja9718937","volume":"119","author":"Hopfinger A.J.","year":"1997","unstructured":"Hopfinger AJ, Wang S, Tokarski JS, et al. \n Construction of 3D-QSAR Models Using the 4D-QSAR Analysis Formalism. \n J Am Chem Soc \n 1997; \n 119\n (43)\n : 10509-24.","journal-title":"J. Am. Chem. Soc."},{"key":"ref13","doi-asserted-by":"publisher","first-page":"621","DOI":"10.2217\/fvl.09.56","volume":"4","author":"Lee J.E.","year":"2009","unstructured":"Lee JE, Saphire EO. \n Ebolavirus glycoprotein structure and mechanism of entry. \n Future Virol \n 2009; \n 4\n (6)\n : 621-35.","journal-title":"Future Virol."},{"key":"ref14","doi-asserted-by":"publisher","unstructured":"Biasini M, Bienert S, Waterhouse A, et al. \n SWISS-MODEL: Modelling protein tertiary and quaternary structure using evolutionary information. \n Nucleic Acids Res \n 2014; \n 42\n \n \n (Web Server issue), W252-8.","DOI":"10.1093\/nar\/gku340"},{"key":"ref15","doi-asserted-by":"publisher","first-page":"141","DOI":"10.4103\/0250-474X.103846","volume":"74","author":"Kirubakaran P.","year":"2012","unstructured":"Kirubakaran P, Muthusamy K, Singh KH, Nagamani S. \n Ligand-based pharmacophore modeling; atom-based 3D-QSAR analysis and molecular docking studies of phosphoinositide-dependent kinase-1 inhibitors. \n Indian J Pharm Sci \n 2012; \n 74\n (2)\n : 141-51.","journal-title":"Indian J. Pharm. Sci."},{"key":"ref16","unstructured":"Morris G, Goodsell D, Pique M, Lindstrom W, Huey R, Forli S. \n AutoDock 42 user guide: The Scripps Research Institute \n 2009."}],"container-title":["The Open Medicinal Chemistry Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/openmedicinalchemistryjournal.com\/contents\/volumes\/V11\/TOMCJ-11-127\/TOMCJ-11-127.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/openmedicinalchemistryjournal.com\/contents\/volumes\/V11\/TOMCJ-11-127\/TOMCJ-11-127.xml","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/openmedicinalchemistryjournal.com\/contents\/volumes\/V11\/TOMCJ-11-127\/TOMCJ-11-127.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,4,15]],"date-time":"2019-04-15T00:36:04Z","timestamp":1555288564000},"score":1,"resource":{"primary":{"URL":"https:\/\/openmedicinalchemistryjournal.com\/VOLUME\/11\/PAGE\/127\/"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,11,30]]},"references-count":16,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2017,11,30]]}},"alternative-id":["TOMCJ-11-127"],"URL":"https:\/\/doi.org\/10.2174\/1874104501711010127","relation":{},"ISSN":["1874-1045"],"issn-type":[{"value":"1874-1045","type":"print"}],"subject":[],"published":{"date-parts":[[2017,11,30]]},"assertion":[{"value":"Peer Reviewed","order":0,"name":"review_status","label":"Review Status","group":{"name":"peer_review_details","label":"Peer Review Details"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review Process","group":{"name":"peer_review_details","label":"Peer Review Details"}},{"value":"Checked with iThenticate","order":0,"name":"screening_status","label":"Screening Status","group":{"name":"plagiarism_screening","label":"Plagiarism Screening"}},{"value":"2017-08-21","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2017-11-01","order":1,"name":"revised","label":"Revised","group":{"name":"publication_history","label":"Publication History"}},{"value":"2017-11-11","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2017-11-30","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}