{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,3]],"date-time":"2025-10-03T22:28:55Z","timestamp":1759530535207},"reference-count":45,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2012,1,30]],"date-time":"2012-01-30T00:00:00Z","timestamp":1327881600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Chem Biol Drug Des"],"published-print":{"date-parts":[[2012,4]]},"abstract":"<jats:p>In addition to catalytic action, snake venom phospholipase A<jats:sub>2<\/jats:sub> induces several pharmacological effects including neurotoxicity, cardiotoxicity as well as anti\u2010coagulant and anti\u2010platelet aggregation effects. Therefore, strategy to identify dual inhibitor for this enzyme will be of much importance in medical research. In this paper, structure\u2010based pharmacophore mapping, molecular docking, protein\u2013ligand interaction fingerprints, binding energy calculations, and binding affinity predictions were employed in a virtual screening strategy to identify new hits for dual inhibition of anti\u2010coagulation and inflammation of phospholipase A<jats:sub>2<\/jats:sub>. A structure\u2010based pharmacophore map was modeled which comprised of important interactions as observed in co\u2010crystal of phospholipase A<jats:sub>2<\/jats:sub> and its dual inhibitor indomethacin. The generated model was used to retrieve molecules from ChemBridge, a free database of commercially available compounds. A total of 381 molecules mapped on the developed pharmacophore model from ChemBridge database. The hits retrieved were further screened by molecular docking, protein\u2013ligand interaction fingerprints, binding energy calculations, and binding affinity predictions using Genetic Optimization for Ligand Docking and <jats:sc>moe<\/jats:sc>. Based on these results, 32 chemo\u2010types molecules were predicted as potential lead scaffolds for developing novel, potent and structurally diverse dual inhibitor of phospholipase A<jats:sub>2.<\/jats:sub><\/jats:p>","DOI":"10.1111\/j.1747-0285.2011.01281.x","type":"journal-article","created":{"date-parts":[[2011,12,3]],"date-time":"2011-12-03T16:49:17Z","timestamp":1322930957000},"page":"431-441","source":"Crossref","is-referenced-by-count":7,"title":["A Novel Pharmacophore Model to Identify Leads for Simultaneous Inhibition of Anti\u2010coagulation and Anti\u2010inflammatory Activities of Snake Venom Phospholipase A<sub>2<\/sub>"],"prefix":"10.1111","volume":"79","author":[{"given":"Abdul","family":"Wadood","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Syed Abid","family":"Ali","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rabia","family":"Sattar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Muhammad Arif","family":"Lodhi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zaheer","family":"Ul\u2010Haq","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2012,1,30]]},"reference":[{"key":"e_1_2_7_2_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0968-0004(96)20031-3"},{"key":"e_1_2_7_3_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biochem.69.1.145"},{"key":"e_1_2_7_4_2","first-page":"307","volume-title":"The Enzymes","author":"Dennis E.A.","year":"1983"},{"key":"e_1_2_7_5_2","doi-asserted-by":"crossref","first-page":"14402","DOI":"10.1016\/S0021-9258(18)47808-8","article-title":"Structure\u2010function relationships of phospholipases. The anticoagulant region of phospholipases A2","volume":"262","author":"Kini R.M.","year":"1987","journal-title":"J Biol Chem"},{"key":"e_1_2_7_6_2","doi-asserted-by":"publisher","DOI":"10.1023\/A:1011002606505"},{"key":"e_1_2_7_7_2","doi-asserted-by":"publisher","DOI":"10.1006\/abbi.1999.1345"},{"key":"e_1_2_7_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.toxicon.2005.02.018"},{"key":"e_1_2_7_9_2","doi-asserted-by":"publisher","DOI":"10.1038\/347689a0"},{"key":"e_1_2_7_10_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.1948070"},{"key":"e_1_2_7_11_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444901014524"},{"key":"e_1_2_7_12_2","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.2001.4550"},{"key":"e_1_2_7_13_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444901013543"},{"key":"e_1_2_7_14_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444901018170"},{"key":"e_1_2_7_15_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M200263200"},{"key":"e_1_2_7_16_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-291X(02)02833-4"},{"key":"e_1_2_7_17_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444903014598"},{"key":"e_1_2_7_18_2","doi-asserted-by":"publisher","DOI":"10.1107\/S090744490302208X"},{"key":"e_1_2_7_19_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1742-4658.2005.04547.x"},{"key":"e_1_2_7_20_2","doi-asserted-by":"publisher","DOI":"10.1021\/bi0258593"},{"key":"e_1_2_7_21_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(02)00473-4"},{"key":"e_1_2_7_22_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.20970"},{"key":"e_1_2_7_23_2","doi-asserted-by":"publisher","DOI":"10.1038\/nsb0695-458"},{"key":"e_1_2_7_24_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444902013720"},{"key":"e_1_2_7_25_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M206130200"},{"key":"e_1_2_7_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/bi035076x"},{"key":"e_1_2_7_27_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.2274788"},{"key":"e_1_2_7_28_2","doi-asserted-by":"publisher","DOI":"10.1021\/bi0483561"},{"key":"e_1_2_7_29_2","doi-asserted-by":"publisher","DOI":"10.1080\/10611860400024078"},{"key":"e_1_2_7_30_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444906003660"},{"key":"e_1_2_7_31_2","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444905029604"},{"key":"e_1_2_7_32_2","doi-asserted-by":"publisher","DOI":"10.1042\/bj3390607"},{"key":"e_1_2_7_33_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0002-9343(97)00203-9"},{"key":"e_1_2_7_34_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pharmtox.38.1.97"},{"key":"e_1_2_7_35_2","doi-asserted-by":"publisher","DOI":"10.1016\/0005-2744(76)90329-6"},{"key":"e_1_2_7_36_2","doi-asserted-by":"publisher","DOI":"10.1016\/B978-0-08-024952-0.50019-3"},{"key":"e_1_2_7_37_2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1432-1033.1980.tb04982.x"},{"key":"e_1_2_7_38_2","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.271.7.3548"},{"key":"e_1_2_7_39_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.75.6.2955"},{"key":"e_1_2_7_40_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF01986409"},{"key":"e_1_2_7_41_2","doi-asserted-by":"publisher","DOI":"10.3109\/00365529509093231"},{"key":"e_1_2_7_42_2","doi-asserted-by":"publisher","DOI":"10.1016\/S1359-6446(02)02483-2"},{"key":"e_1_2_7_43_2","doi-asserted-by":"publisher","DOI":"10.1002\/jmr.960"},{"key":"e_1_2_7_44_2","doi-asserted-by":"publisher","DOI":"10.1021\/ci049885e"},{"key":"e_1_2_7_45_2","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1996.0897"},{"key":"e_1_2_7_46_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20933"}],"container-title":["Chemical Biology &amp; Drug Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1111%2Fj.1747-0285.2011.01281.x","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1111\/j.1747-0285.2011.01281.x","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,14]],"date-time":"2023-10-14T11:45:38Z","timestamp":1697283938000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1111\/j.1747-0285.2011.01281.x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,1,30]]},"references-count":45,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2012,4]]}},"alternative-id":["10.1111\/j.1747-0285.2011.01281.x"],"URL":"https:\/\/doi.org\/10.1111\/j.1747-0285.2011.01281.x","archive":["Portico"],"relation":{},"ISSN":["1747-0277","1747-0285"],"issn-type":[{"value":"1747-0277","type":"print"},{"value":"1747-0285","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,1,30]]}}}