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Methyl benzoates are used as precursors in the synthesis of aminobenzohydrazides used as LPO inhibitors. For this purpose, LPO was purified in a single step using sepharose\u20104B\u2010l\u2010tyrosine\u2010sulfanilamide affinity gel chromatography with a yield of 9.91\u2009% from cow milk. Also, some inhibition parameters including the half maximal inhibitory concentration (IC<jats:sub>50<\/jats:sub>) value and an inhibition constant (K<jats:sub>i<\/jats:sub>) values of methyl benzoates were determined. These compounds inhibited LPO with K<jats:sub>i<\/jats:sub> values ranging from 0.033\u00b10.004 to 1540.011\u00b1460.020\u2005\u03bcM. Compound <jats:bold>1\u2009a<\/jats:bold> (methyl 2\u2010amino\u20103\u2010bromobenzoate) showed the best inhibition (K<jats:sub>i<\/jats:sub>=0.033\u00b10.004\u2005\u03bcM). The most potent inhibitor (<jats:bold>1\u2009a<\/jats:bold>) showed with a docking score of \u22123.36\u2005kcal\/mol and an MM\u2010GBSA value of \u221225.05\u2005kcal\/mol, of these methyl benzoate derivatives (<jats:bold>1\u2009a<\/jats:bold>\u2013<jats:bold>16\u2009a<\/jats:bold>) series are established H\u2010bond within the binding cavity with residues Asp108 (distance of 1.79\u2005\u00c5), Ala114 (distance of 2.64\u2005\u00c5), and His351 (distance of 2.12\u2005\u00c5).<\/jats:p>","DOI":"10.1002\/cbdv.202300687","type":"journal-article","created":{"date-parts":[[2023,7,10]],"date-time":"2023-07-10T09:05:00Z","timestamp":1688979900000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Screening of <i>in Vitro<\/i> Inhibition of Lactoperoxidase Enzyme by Methyl Benzoate Derivatives with Molecular Docking Studies"],"prefix":"10.1002","volume":"20","author":[{"given":"Nurg\u00fcl","family":"Abul","sequence":"first","affiliation":[{"name":"Department of Chemistry Faculty of Science Atat\u00fcrk University  Erzurum 25240 Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Serpil","family":"Gerni","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science Atat\u00fcrk University  Erzurum 25240 Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"I\u015f\u0131l Nihan","family":"Korkmaz","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science Atat\u00fcrk University  Erzurum 25240 Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3216-1098","authenticated-orcid":false,"given":"Yeliz","family":"Demir","sequence":"additional","affiliation":[{"name":"Department of Pharmacy Services Nihat Delibalta G\u00f6le Vocational High School Ardahan University  Ardahan 75700 Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hasan","family":"\u00d6zdemir","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science Atat\u00fcrk University  Erzurum 25240 Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u0130lhami","family":"G\u00fcl\u00e7in","sequence":"additional","affiliation":[{"name":"Department of Chemistry Faculty of Science Atat\u00fcrk University  Erzurum 25240 Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2023,7,25]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules22060793"},{"key":"e_1_2_9_2_1","doi-asserted-by":"crossref","DOI":"10.1111\/jfbc.13132","volume":"44","author":"K\u00f6ksal Z.","year":"2020","journal-title":"J. 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