{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T13:48:26Z","timestamp":1790776106576,"version":"4.1.0"},"reference-count":61,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2021,10,21]],"date-time":"2021-10-21T00:00:00Z","timestamp":1634774400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001411","name":"Indian Council of Medical Research","doi-asserted-by":"publisher","award":["ISRM\/11(30)\/2019"],"award-info":[{"award-number":["ISRM\/11(30)\/2019"]}],"id":[{"id":"10.13039\/501100001411","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J of Cellular Biochemistry"],"published-print":{"date-parts":[[2022,2]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    The emergence of multidrug\u2010resistant strains of\n                    <jats:italic>Candida albicans<\/jats:italic>\n                    has become a global threat mostly due to co\u2010infection with immune\u2010compromised patients leading to invasive candidiasis. The life\u2010threatening form of the disease can be managed quickly and effectively by drug repurposing. Thus, the study used in silico approaches to evaluate Food and Drug Administration (FDA) approved drugs against three drug targets\u2014TRR1, TOM40, and YHB1. The tertiary structures of three drug targets were modeled, refined, and evaluated for their structural integrity based on PROCHECK, ERRAT, and PROSA. High\u2010throughput virtual screening of FDA\u2010approved drugs (8815), interaction analysis, and energy profiles had revealed that DB01102 (Arbutamine), DB01611 (Hydroxychloroquine), and DB09319 (Carindacillin) exhibited better binding affinity with TRR1, TOM40, and YHB1, respectively. Notably, the molecular dynamic simulation explored that Gln45, Thr119, and Asp288 of TRR1; Thr107 and Ser121 of TOM40; Arg193, Glu213, and Ser228 of YHB1 are crucial residues for stable drug\u2010target interaction. Additionally, it also prioritized Arbutamine\u2010TRR1 as the best drug\u2010target complex based on MM\u2010PBSA (\u221252.72\u2009kcal\/mol), RMSD (2.43\u2009\u00c5), and radius of gyration (\u221221.49\u2009\u00c5) analysis. In\u2010depth, PCA results supported the findings of molecular dynamic simulations. Interestingly, the conserved region (&gt;70%) among the TRR1 sequences from pathogenic\n                    <jats:italic>Candida<\/jats:italic>\n                    species indicated the effectiveness of Arbutamine against multiple species of\n                    <jats:italic>Candida<\/jats:italic>\n                    as well. Thus, the study dispenses new insight and enriches the understanding of developing an advanced technique to consider potential antifungals against\n                    <jats:italic>C. albicans<\/jats:italic>\n                    . Nonetheless, a detailed experimental validation is needed to investigate the efficacy of Arbutamin against life\u2010threatening candidiasis.\n                  <\/jats:p>","DOI":"10.1002\/jcb.30163","type":"journal-article","created":{"date-parts":[[2021,10,21]],"date-time":"2021-10-21T10:31:52Z","timestamp":1634812312000},"page":"289-305","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":22,"title":["Target\u2010based drug repurposing against\n                    <i>Candida albicans<\/i>\n                    \u2014A computational modeling, docking, and molecular dynamic simulations study"],"prefix":"10.1002","volume":"123","author":[{"given":"Rashi","family":"Verma","sequence":"first","affiliation":[{"name":"Department of Biosciences Jamia Millia Islamia  New Delhi India"},{"name":"Biomedical Informatics Centre Indian Council of Medical Research  New Delhi India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dibyabhaba","family":"Pradhan","sequence":"additional","affiliation":[{"name":"Computational Genomics Centre, All India Institute of Medical Sciences Indian Council of Medical Research  New Delhi India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arnab","family":"Nayek","sequence":"additional","affiliation":[{"name":"Department of Biochemistry All India Institute of Medical Sciences  New Delhi India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Harpreet","family":"Singh","sequence":"additional","affiliation":[{"name":"Computational Genomics Centre, All India Institute of Medical Sciences Indian Council of Medical Research  New Delhi India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arun Kumar","family":"Jain","sequence":"additional","affiliation":[{"name":"Biomedical Informatics Centre Indian Council of Medical Research  New Delhi India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Luqman Ahmad","family":"Khan","sequence":"additional","affiliation":[{"name":"Department of Biosciences Jamia Millia Islamia  New Delhi India"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2021,10,21]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpeds.2012.11.089"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1093\/jac\/dkx444"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.4317\/jced.51798"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1155\/2016\/8758461"},{"issue":"4","key":"e_1_2_10_6_1","article-title":"Antifungal drug resistance among Candida albicans and non\u2010albicans Candida species isolates from a Tertiary Care Centre at Allahabad","volume":"3","author":"Chakraborty A","year":"2017","journal-title":"Journal of Antimicrobial Agents"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1586\/eri.13.29"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2021.104555"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-89627-0"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1772109"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cmpb.2020.105494"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-86712-2"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/biof.1159"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.2174\/1574892814666190514104035"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2020.1791958"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.00609-19"},{"issue":"3","key":"e_1_2_10_17_1","first-page":"336","article-title":"Repurposing of the tamoxifen metabolites to combat infections by multidrug\u2010resistant Gram\u2010negative Bacilli","volume":"10","author":"Mir\u00f3\u2010Canturri A","year":"2021","journal-title":"Antibiotics (Basel, Switzerland)"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cmi.2020.05.016"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1007\/s10989-019-10010-9"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-020-04600-4"},{"key":"e_1_2_10_21_1","doi-asserted-by":"crossref","unstructured":"RudrapalM KhairnarSJ JadhavAG. 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