{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,28]],"date-time":"2026-09-28T21:09:10Z","timestamp":1790629750513,"version":"4.1.0"},"reference-count":71,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2018,10,10]],"date-time":"2018-10-10T00:00:00Z","timestamp":1539129600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"name":"Sciene Engineering and Research Board (SERB)","award":["YSS\/2014\/000282"],"award-info":[{"award-number":["YSS\/2014\/000282"]}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J of Cellular Biochemistry"],"published-print":{"date-parts":[[2019,2]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p><jats:italic>Chlamydia trachomatis<\/jats:italic> (C.t) is a gram\u2010negative obligate intracellular bacteria, which is a major causative of infectious blindness and sexually transmitted diseases. A surge in multidrug resistance among chlamydial species has posed a challenge to adopt alternative drug targeting strategies. Recently, in C.t, L,L\u2010diaminopimelate aminotransferase (CtDAP\u2010AT) is proven to be a potential drug target due its essential role in cell survival and host nonspecificity. Hence, in this study, a multilevel precision\u2010based virtual screening of CtDAP\u2010AT was performed to identify potential inhibitors, wherein, an integrative stringent scoring and filtration were performed by coupling, glide docking score, binding free energy, ADMET (absorption, distribution, metabolism, and excretion, toxicity) prediction, density functional theory (quantum mechanics), and molecular dynamics simulation (molecular mechanics). On cumulative analysis, NSC_5485 (1,3\u2010bis((7\u2010chloro\u20104\u2010quinolinyl)amino)\u20102\u2010propanol) was found to be the most potential lead, as it showed higher order significance in terms of binding affinity, bonded interactions, favorable ADMET, chemical reactivity, and greater stabilization during complex formation. This is the first report on prioritization of small molecules from National Cancer Institute (NCI) and Maybridge data sets (341\u2009519 compounds) towards targeting CtDAP\u2010AT. Thus, the proposed compound shall aid in effective combating of a broad spectrum of C.t infections as it surpassed all the levels of prioritization.<\/jats:p>","DOI":"10.1002\/jcb.27553","type":"journal-article","created":{"date-parts":[[2018,10,10]],"date-time":"2018-10-10T04:39:54Z","timestamp":1539146394000},"page":"2271-2288","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":17,"title":["Identification of potential drugs targeting L,L\u2010diaminopimelate aminotransferase of <i>Chlamydia trachomatis<\/i>: An integrative pharmacoinformatics approach"],"prefix":"10.1002","volume":"120","author":[{"given":"Anupriya","family":"Sadhasivam","sequence":"first","affiliation":[{"name":"Centre for Bioinformatics, Kamalnayan Bajaj Institute for Research in Vision and Ophthalmology, Vision Research Foundation, SankaraNethralaya Chennai Tamil Nadu 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