{"id":"https://openalex.org/W2346041995","doi":"https://doi.org/10.1021/acs.jcim.6b00056","title":"Benzothiazole Derivative as a Novel<i>Mycobacterium tuberculosis</i>Shikimate Kinase Inhibitor: Identification and Elucidation of Its Allosteric Mode of Inhibition","display_name":"Benzothiazole Derivative as a Novel<i>Mycobacterium tuberculosis</i>Shikimate Kinase Inhibitor: Identification and Elucidation of Its Allosteric Mode of Inhibition","publication_year":2016,"publication_date":"2016-05-05","ids":{"openalex":"https://openalex.org/W2346041995","doi":"https://doi.org/10.1021/acs.jcim.6b00056","mag":"2346041995","pmid":"https://pubmed.ncbi.nlm.nih.gov/27149193"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00056","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00056","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040795565","display_name":"Rukmankesh Mehra","orcid":"https://orcid.org/0000-0001-6010-1514"},"institutions":[{"id":"https://openalex.org/I4210108071","display_name":"Indian Institute of Integrative Medicine","ror":"https://ror.org/01zw2nq07","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210108071","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Rukmankesh Mehra","raw_affiliation_strings":["Discovery Informatics Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India"],"affiliations":[{"raw_affiliation_string":"Discovery Informatics Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069655623","display_name":"Vikrant Singh Rajput","orcid":"https://orcid.org/0000-0003-1346-865X"},"institutions":[{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]},{"id":"https://openalex.org/I4210108071","display_name":"Indian Institute of Integrative Medicine","ror":"https://ror.org/01zw2nq07","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210108071","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vikrant Singh Rajput","raw_affiliation_strings":["Academy of Scientific and Innovative Research, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","Clinical Microbiology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India"],"affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071","https://openalex.org/I99364266"]},{"raw_affiliation_string":"Clinical Microbiology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108763149","display_name":"Monika Gupta","orcid":null},"institutions":[{"id":"https://openalex.org/I4210108071","display_name":"Indian Institute of Integrative Medicine","ror":"https://ror.org/01zw2nq07","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210108071","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Monika Gupta","raw_affiliation_strings":["Discovery Informatics Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India"],"affiliations":[{"raw_affiliation_string":"Discovery Informatics Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5105416912","display_name":"Reena Chib","orcid":null},"institutions":[{"id":"https://openalex.org/I4210108071","display_name":"Indian Institute of Integrative Medicine","ror":"https://ror.org/01zw2nq07","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210108071","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Reena Chib","raw_affiliation_strings":["Clinical Microbiology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India"],"affiliations":[{"raw_affiliation_string":"Clinical Microbiology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100706992","display_name":"Amit Kumar","orcid":"https://orcid.org/0000-0002-5913-4308"},"institutions":[{"id":"https://openalex.org/I4210108071","display_name":"Indian Institute of Integrative Medicine","ror":"https://ror.org/01zw2nq07","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210108071","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Amit Kumar","raw_affiliation_strings":["Discovery Informatics Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India"],"affiliations":[{"raw_affiliation_string":"Discovery Informatics Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000099440","display_name":"Priya Wazir","orcid":null},"institutions":[{"id":"https://openalex.org/I4210108071","display_name":"Indian Institute of Integrative Medicine","ror":"https://ror.org/01zw2nq07","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210108071","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Priya Wazir","raw_affiliation_strings":["Instrumentation Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India"],"affiliations":[{"raw_affiliation_string":"Instrumentation Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012791508","display_name":"Inshad Ali Khan","orcid":"https://orcid.org/0000-0003-4445-199X"},"institutions":[{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]},{"id":"https://openalex.org/I4210108071","display_name":"Indian Institute of Integrative Medicine","ror":"https://ror.org/01zw2nq07","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210108071","https://openalex.org/I4210134808","https://openalex.org/I66760702"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Inshad Ali Khan","raw_affiliation_strings":["Academy of Scientific and Innovative Research, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","Clinical Microbiology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India"],"affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071","https://openalex.org/I99364266"]},{"raw_affiliation_string":"Clinical Microbiology Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075493785","display_name":"Amit Nargotra","orcid":"https://orcid.org/0000-0003-3561-219X"},"institutions":[{"id":"https://openalex.org/I4210108071","display_name":"Indian Institute of Integrative Medicine","ror":"https://ror.org/01zw2nq07","country_code":"IN","type":"facility","lineage":["https://openalex.org/I2799351866","https://openalex.org/I4210108071","https://openalex.org/I4210134808","https://openalex.org/I66760702"]},{"id":"https://openalex.org/I99364266","display_name":"Academy of Scientific and Innovative Research","ror":"https://ror.org/053rcsq61","country_code":"IN","type":"education","lineage":["https://openalex.org/I99364266"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Amit Nargotra","raw_affiliation_strings":["Academy of Scientific and Innovative Research, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","Discovery Informatics Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India"],"affiliations":[{"raw_affiliation_string":"Academy of Scientific and Innovative Research, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071","https://openalex.org/I99364266"]},{"raw_affiliation_string":"Discovery Informatics Division, CSIR-Indian Institute of Integrative Medicine, Canal Road, Jammu 180001, India","institution_ids":["https://openalex.org/I4210108071"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5040795565"],"corresponding_institution_ids":["https://openalex.org/I4210108071"],"apc_list":null,"apc_paid":null,"fwci":2.805,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.89825668,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"56","issue":"5","first_page":"930","last_page":"940"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12827","display_name":"Biochemical and Molecular Research","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/shikimate-pathway","display_name":"Shikimate pathway","score":0.8463846445083618},{"id":"https://openalex.org/keywords/allosteric-regulation","display_name":"Allosteric regulation","score":0.8285411596298218},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.7515662312507629},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5923421382904053},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5682761073112488},{"id":"https://openalex.org/keywords/uncompetitive-inhibitor","display_name":"Uncompetitive inhibitor","score":0.5598670244216919},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.5522282123565674},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.5342036485671997},{"id":"https://openalex.org/keywords/mycobacterium-tuberculosis","display_name":"Mycobacterium tuberculosis","score":0.5317980647087097},{"id":"https://openalex.org/keywords/aromatic-amino-acids","display_name":"Aromatic amino acids","score":0.49488943815231323},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.46482589840888977},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.46135613322257996},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.45399221777915955},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4163259267807007},{"id":"https://openalex.org/keywords/non-competitive-inhibition","display_name":"Non-competitive inhibition","score":0.3748307228088379},{"id":"https://openalex.org/keywords/tuberculosis","display_name":"Tuberculosis","score":0.11444881558418274}],"concepts":[{"id":"https://openalex.org/C2778255928","wikidata":"https://www.wikidata.org/wiki/Q858525","display_name":"Shikimate pathway","level":4,"score":0.8463846445083618},{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.8285411596298218},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7515662312507629},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5923421382904053},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5682761073112488},{"id":"https://openalex.org/C14728290","wikidata":"https://www.wikidata.org/wiki/Q7882889","display_name":"Uncompetitive inhibitor","level":4,"score":0.5598670244216919},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.5522282123565674},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.5342036485671997},{"id":"https://openalex.org/C2777975735","wikidata":"https://www.wikidata.org/wiki/Q130971","display_name":"Mycobacterium tuberculosis","level":3,"score":0.5317980647087097},{"id":"https://openalex.org/C2777992278","wikidata":"https://www.wikidata.org/wiki/Q705605","display_name":"Aromatic amino acids","level":3,"score":0.49488943815231323},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.46482589840888977},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.46135613322257996},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.45399221777915955},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4163259267807007},{"id":"https://openalex.org/C150757390","wikidata":"https://www.wikidata.org/wiki/Q1985205","display_name":"Non-competitive inhibition","level":3,"score":0.3748307228088379},{"id":"https://openalex.org/C2781069245","wikidata":"https://www.wikidata.org/wiki/Q12204","display_name":"Tuberculosis","level":2,"score":0.11444881558418274},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000495","descriptor_name":"Allosteric Site","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017853","descriptor_name":"Phosphotransferases (Alcohol Group Acceptor)","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D052160","descriptor_name":"Benzothiazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6b00056","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00056","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:27149193","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27149193","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.699999988079071,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G5254925304","display_name":null,"funder_award_id":"BSC0205","funder_id":"https://openalex.org/F4320320721","funder_display_name":"Council of Scientific and Industrial Research, India"},{"id":"https://openalex.org/G5556657512","display_name":null,"funder_award_id":"GAP0141","funder_id":"https://openalex.org/F4320320717","funder_display_name":"Department of Biotechnology, Ministry of Science and Technology, India"},{"id":"https://openalex.org/G6186806557","display_name":null,"funder_award_id":"P-81101","funder_id":"https://openalex.org/F4320320721","funder_display_name":"Council of Scientific and Industrial Research, India"}],"funders":[{"id":"https://openalex.org/F4320320717","display_name":"Department of Biotechnology, Ministry of Science and Technology, India","ror":"https://ror.org/03tjsyq23"},{"id":"https://openalex.org/F4320320721","display_name":"Council of Scientific and Industrial Research, India","ror":"https://ror.org/021wm7p51"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1965607248","https://openalex.org/W1970968348","https://openalex.org/W1978733464","https://openalex.org/W1980857317","https://openalex.org/W1984981669","https://openalex.org/W1985588649","https://openalex.org/W1992188981","https://openalex.org/W1995850373","https://openalex.org/W1999491936","https://openalex.org/W2000481037","https://openalex.org/W2009423060","https://openalex.org/W2009573944","https://openalex.org/W2012251902","https://openalex.org/W2015533853","https://openalex.org/W2025458374","https://openalex.org/W2032328556","https://openalex.org/W2038405431","https://openalex.org/W2039976544","https://openalex.org/W2040596001","https://openalex.org/W2043509228","https://openalex.org/W2045722951","https://openalex.org/W2047740111","https://openalex.org/W2052731113","https://openalex.org/W2065021407","https://openalex.org/W2072174079","https://openalex.org/W2101468780","https://openalex.org/W2102377211","https://openalex.org/W2127370608","https://openalex.org/W2130122896","https://openalex.org/W2130479394","https://openalex.org/W2142779309","https://openalex.org/W2144010669","https://openalex.org/W2147045968","https://openalex.org/W2274426850","https://openalex.org/W2323047181","https://openalex.org/W2407594326","https://openalex.org/W2417193196","https://openalex.org/W2555608080","https://openalex.org/W4245970816"],"related_works":["https://openalex.org/W1978892165","https://openalex.org/W1538036831","https://openalex.org/W4229460106","https://openalex.org/W1984725847","https://openalex.org/W1605282372","https://openalex.org/W3118580617","https://openalex.org/W1998526948","https://openalex.org/W2077072582","https://openalex.org/W153327293","https://openalex.org/W1536928578"],"abstract_inverted_index":{"Mycobacterium":[0],"tuberculosis":[1],"shikimate":[2,19,147],"kinase":[3,324],"(Mtb-SK)":[4],"is":[5,23,35,40,304],"a":[6,41,51,70],"key":[7,268],"enzyme":[8,100,106],"involved":[9,296],"in":[10,55,84,96,128,191,203,229,297],"the":[11,18,29,32,77,83,127,168,177,195,200,204,209,212,220,226,230,240,245,252,255,267,272,282,300,305,319],"biosynthesis":[12],"of":[13,31,54,73,76,111,131,162,170,197,199,206,211,222,232,242,244,254,271,308,313],"aromatic":[14],"amino":[15],"acids":[16],"through":[17],"pathway.":[20],"Since":[21],"it":[22,39,134],"proven":[24],"to":[25,68,137,146,193,274],"be":[26,138],"essential":[27],"for":[28,44,98,126],"survival":[30],"microbe":[33],"and":[34,59,91,115,141,149,179,208,234,266,288],"absent":[36],"from":[37,176,257],"mammals,":[38],"promising":[42],"target":[43],"anti-TB":[45],"drug":[46],"discovery.":[47],"In":[48],"this":[49,189,275],"study,":[50],"combined":[52],"approach":[53],"silico":[56,85],"similarity":[57],"search":[58],"pharmacophore":[60],"building":[61],"using":[62],"already":[63],"reported":[64],"inhibitors":[65],"was":[66,123],"used":[67],"screen":[69],"procured":[71],"library":[72],"20,000":[74],"compounds":[75,103],"commercially":[78],"available":[79],"ChemBridge":[80],"database.":[81],"From":[82],"screening,":[86],"15":[87],"hits":[88,93],"were":[89,94,164,186,278,290,295],"identified,":[90],"these":[92],"evaluated":[95,125],"vitro":[97,129],"Mtb-SK":[99,163],"inhibition.":[101],"Two":[102],"presented":[104],"significant":[105],"inhibition":[107,132],"with":[108,144,299,323],"IC50":[109],"values":[110],"10.69":[112],"\u00b1":[113,117],"0.9":[114],"46.22":[116],"1.2":[118],"\u03bcM.":[119],"The":[120,183,247,263],"best":[121,201,301],"hit":[122,202],"then":[124],"mode":[130,196],"where":[133],"came":[135],"out":[136],"an":[139,156,171,309],"uncompetitive":[140],"noncompetitive":[142],"inhibitor":[143,223,248,273],"respect":[145],"(SKM)":[148],"ATP,":[150],"respectively,":[151],"suggesting":[152],"its":[153,261],"binding":[154,160,173,181,198,224,249,264,311],"at":[155,188,225],"allosteric":[157,172,227,310],"site.":[158],"Potential":[159],"sites":[161],"identified":[165,291],"which":[166,315],"confirmed":[167],"presence":[169,205,231],"pocket":[174,190],"apart":[175],"ATP":[178],"SKM":[180],"sites.":[182],"docking":[184],"simulations":[185,218],"performed":[187],"order":[192],"find":[194],"substrates":[207],"products":[210,243],"enzymatic":[213],"reaction.":[214,246],"Molecular":[215],"dynamics":[216],"(MD)":[217],"elucidated":[219],"probability":[221],"site":[228,312],"ADP":[233],"shikimate-3-phosphate":[235],"(S-3-P),":[236],"that":[237,294],"is,":[238],"after":[239],"formation":[241],"may":[250],"prevent":[251],"release":[253],"product":[256,276],"Mtb-SK,":[258,314],"thereby":[259],"inhibiting":[260],"activity.":[262],"stability":[265],"residue":[269],"interactions":[270,298],"complex":[277],"also":[279],"revealed":[280],"by":[281],"MD":[283],"simulations.":[284],"Residues":[285],"ARG43,":[286],"ILE45,":[287],"PHE57":[289],"as":[292],"crucial":[293],"hit.":[302],"This":[303],"first":[306],"report":[307],"could":[316],"largely":[317],"address":[318],"selectivity":[320],"issue":[321],"associated":[322],"inhibitors.":[325]},"counts_by_year":[{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
