{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T18:19:51Z","timestamp":1788977991038,"version":"build-2803163510"},"reference-count":54,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2017,11,24]],"date-time":"2017-11-24T00:00:00Z","timestamp":1511481600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001503","name":"Indian Council of Agricultural Research","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001503","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J of Cellular Biochemistry"],"published-print":{"date-parts":[[2018,3]]},"abstract":"<jats:sec><jats:label\/><jats:p>Sterol 14\u03b1\u2010Demethylase Cytochrome P450 (CYP51) protein involved in ergosterol biosynthesis pathways turn out to be a crucial target for the fungicidal compound. However, the recognition mechanism and dynamic behavior of CYP51 in wheat leaf rust pathogen, <jats:italic>Puccinia triticina<\/jats:italic>, is still obscure. Previously, a mutation at position 134 (Y134F) was reported in five European isolates of <jats:italic>P. triticina<\/jats:italic>, conversely, structural basis of this mutation remains unclear. To address this problem, three\u2010dimensional structure of CYP51 protein from <jats:italic>P. triticina<\/jats:italic> was successfully built using homology modeling approach. To assess the protein structure stability, wild and mutant\u2010type CYP51 proteins bound with azole fungicide was subjected to 50\u2009ns molecular dynamics (MD) simulations run. Observably, the comparative protein\u2010ligand interaction analysis and binding free energy results revealed that impact of the mutation on the thermodynamics and conformational stability of the CYP51 protein was negligible. In addition, we carried out structure\u2010based virtual screening and identified potent novel fungicidal compounds from four different databases and libraries. Consequently, through MD simulation and thermodynamic integration, four novel compounds such as CoCoCo54211 (CoCoCo database), ZINC04089470 (ZINC database), Allyl pyrocatechol 3,4 diacetate (Natural compound library), and 9\u2010octadecenoic acid (Traditional Chinese Medicine database) has been predicted as potent fungicidal compound against CYP51 with XPGlide docking score of \u221211.41, \u221213.64, \u22127.40, and \u22126.55\u2009kcal\/mol, respectively. These compounds were found to form hydrogen bonds with heme group of CYP51, subsequently disturbing the stability and survival of fungus and can be used to control leaf rust in wheat.<\/jats:p><\/jats:sec>","DOI":"10.1002\/jcb.26422","type":"journal-article","created":{"date-parts":[[2017,10,5]],"date-time":"2017-10-05T14:01:07Z","timestamp":1507212067000},"page":"2588-2603","source":"Crossref","is-referenced-by-count":17,"title":["Structural insights into impact of Y134F mutation and discovery of novel fungicidal compounds against CYP51 in <i>Puccinia triticina<\/i>"],"prefix":"10.1002","volume":"119","author":[{"given":"Bharati","family":"Pandey","sequence":"first","affiliation":[{"name":"Plant Biotechnology Unit ICAR\u2010Indian Institute of Wheat Barley Research Karnal Haryana 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