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A molecule that plays a key role in pathogenic organisms is trehalose and recently has been an interest in the metabolism of this molecule for drug development. The trehalose\u20106\u2010phosphate synthase (TPS1) is an enzyme responsible for the biosynthesis of trehalose\u20106\u2010phosphate (T6P) in the TPS1\/TPS2 pathway, which results in the formation of trehalose. Studies carried out by our group demonstrated the inhibitory capacity of T6P in the TPS1 enzyme from\n                    <jats:italic>Saccharomyces cerevisiae<\/jats:italic>\n                    , preventing the synthesis of trehalose. By in silico techniques, we compiled sequences and experimentally determined structures of TPS1. Sequence alignments and molecular modeling were performed. The generated structures were submitted in validation of algorithms, aligned structurally and analyzed evolutionarily. Molecular docking methodology was applied to analyze the interaction between T6P and TPS1 and ADMET properties of T6P were analyzed. The results demonstrated the models created presented sequence and structural similarities with experimentally determined structures. With the molecular docking, a cavity in the protein surface was identified and the molecule T6P was interacting with the residues TYR\u201040, ALA\u201041, MET\u201042, and PHE\u2010372, indicating the possible uncompetitive inhibition mechanism provided by this ligand, which can be useful in directing the molecular design of inhibitors. In ADMET analyses, T6P had acceptable risk values compared with other compounds from World Drug Index. Therefore, these results may present a promising strategy to explore to develop a broad\u2010spectrum antibiotic of this specific target with selectivity, potency, and reduced side effects, leading to a new way to treat infectious diseases like tuberculosis and candidiasis.\n                  <\/jats:p>","DOI":"10.1002\/jcb.29347","type":"journal-article","created":{"date-parts":[[2019,9,3]],"date-time":"2019-09-03T03:00:35Z","timestamp":1567479635000},"page":"1114-1125","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Trehalose synthesis inhibitor: A molecular in silico drug design"],"prefix":"10.1002","volume":"121","author":[{"given":"Lucas Machado","family":"Gon\u00e7alves","sequence":"first","affiliation":[{"name":"Bioinformatics and Computational Biology Group Federal University of Rio de Janeiro \u2010 UNIRIO  RJ Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Eduardo Thomaz Vasconcelos","family":"Trevisol","sequence":"additional","affiliation":[{"name":"Bioinformatics and Computational Biology Group Federal University of Rio de Janeiro \u2010 UNIRIO  RJ Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"B\u00e1rbara","family":"de Azevedo Abrahim Vieira","sequence":"additional","affiliation":[{"name":"Faculty of Pharmacy Federal University of Rio de Janeiro \u2010 UFRJ  RJ Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1684-3830","authenticated-orcid":false,"given":"Joelma Freire","family":"De Mesquita","sequence":"additional","affiliation":[{"name":"Bioinformatics and Computational Biology Group Federal University of Rio de Janeiro \u2010 UNIRIO  RJ Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2019,9,3]]},"reference":[{"key":"e_1_2_8_1_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41598\u2010017\u201002220\u20102"},{"key":"e_1_2_8_1_3_1","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/cwg047"},{"key":"e_1_2_8_1_4_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.142314099"},{"key":"e_1_2_8_1_5_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00294\u2010014\u20100450\u20101"},{"key":"e_1_2_8_1_6_1","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1506289112"},{"key":"e_1_2_8_1_7_1","doi-asserted-by":"publisher","DOI":"10.1080\/21505594.2016.1216295"},{"key":"e_1_2_8_1_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.abb.2004.02.014"},{"key":"e_1_2_8_1_9_1","doi-asserted-by":"publisher","DOI":"10.1007\/s12010\u2010016\u20102258\u20106"},{"key":"e_1_2_8_1_10_1","doi-asserted-by":"publisher","DOI":"10.1093\/bib\/bby061"},{"key":"e_1_2_8_1_11_1","doi-asserted-by":"publisher","DOI":"10.1007\/978\u20101\u20104939\u20106634\u20109_5"},{"key":"e_1_2_8_1_12_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2014.10.001"},{"key":"e_1_2_8_1_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/J.IJBIOMAC.2008.01.011"},{"key":"e_1_2_8_1_14_1","unstructured":"2014 Universidade Federal do Rio Grande do Sul H Verli Bioinform\u00e1tica da biologia \u00e0 flexibilidade molecular"},{"issue":"2","key":"e_1_2_8_1_15_1","first-page":"55","article-title":"Modeling the interaction of Trehalose\u20106\u2010Phosphate synthase and UDP\u2010glucose bycomputational methods","volume":"3","author":"Sarvanan J","year":"2014","journal-title":"Ind J Bioinform Biotechnol"},{"key":"e_1_2_8_1_16_1","doi-asserted-by":"publisher","DOI":"10.1128\/AEM.00557\u201007"},{"key":"e_1_2_8_1_17_1","doi-asserted-by":"publisher","DOI":"10.1128\/mBio.00643\u201017"},{"key":"e_1_2_8_1_18_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gku989"},{"key":"e_1_2_8_1_19_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"e_1_2_8_1_20_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkn201"},{"key":"e_1_2_8_1_21_1","doi-asserted-by":"publisher","DOI":"10.1107\/S090744490102056X"},{"key":"e_1_2_8_1_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1074\u20105521(02)00292\u20102"},{"key":"e_1_2_8_1_23_1","doi-asserted-by":"publisher","DOI":"10.1038\/msb.2011.75"},{"key":"e_1_2_8_1_24_1","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.2000.4042"},{"key":"e_1_2_8_1_25_1","doi-asserted-by":"publisher","DOI":"10.1186\/1471\u20102164\u201011\u2010610"},{"key":"e_1_2_8_1_26_1","doi-asserted-by":"crossref","unstructured":"EswarN WebbB Marti\u2010RenomMa et al. 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