{"data":{"id":"10.6084/m9.figshare.1305597.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.1305597.v1","prefix":"10.6084","suffix":"m9.figshare.1305597.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Soumi Sengupta","affiliation":[],"nameIdentifiers":[]},{"name":"Debjani Roy","affiliation":[],"nameIdentifiers":[]},{"name":"Sanghamitra Bandyopadhyay","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Structural insight into \u003ci\u003eMycobacterium tuberculosis\u003c/i\u003e maltosyl transferase inhibitors: pharmacophore-based virtual screening, docking, and molecular dynamics simulations"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2015,"subjects":[{"subject":"Information and Computing Sciences"},{"subject":"Biological Sciences"},{"subject":"Immunology"},{"subject":"FOS: Clinical medicine","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Clinical medicine","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Chemistry"},{"subject":"Biotechnology"},{"subject":"Pharmacology"},{"subject":"Cell Biology"},{"subject":"Biochemistry"},{"subject":"Biophysics"}],"contributors":[],"dates":[{"date":"2015-02-11","dateType":"Created"},{"date":"2016-01-19","dateType":"Updated"},{"date":"2015","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1080/07391102.2014.1003602","relatedIdentifierType":"DOI"},{"relationType":"IsIdenticalTo","relatedIdentifier":"10.6084/m9.figshare.1305597","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["459776 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"description":"Pharmacophore-based virtual screening, subsequent docking, and molecular dynamics (MD) simulations have been done to identify potential inhibitors of maltosyl transferase of \u003ci\u003eMycobacterium tuberculosis\u003c/i\u003e (mtb GlgE). Ligand and structure-based pharmacophore models representing its primary binding site (pbs) and unique secondary binding site 2 (sbs2), respectively, were constructed based on the three dimensional structure of mtb GlgE. These pharmacophore models were further used for screening of ZINC and antituberculosis compounds database (ATD). Virtually screened molecules satisfying Lipinski’s rule of five were then analyzed using docking studies and have identified 23 molecules with better binding affinity than its natural substrate, maltose. Four top scoring ligands from ZINC and ATD that either binds to pbs or sbs2 have been subjected to 10 ns each MD simulations and binding free energy calculations. Results of these studies have confirmed stable protein ligand binding. Results reported in the article are likely to be helpful in antitubercular therapeutic development 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