{"id":"https://openalex.org/W2920078889","doi":"https://doi.org/10.2174/1568026619666190305124954","title":"Synthesis, Screening and Docking Analysis of Hispolon Pyrazoles and Isoxazoles as Potential Antitubercular Agents","display_name":"Synthesis, Screening and Docking Analysis of Hispolon Pyrazoles and Isoxazoles as Potential Antitubercular Agents","publication_year":2019,"publication_date":"2019-03-05","ids":{"openalex":"https://openalex.org/W2920078889","doi":"https://doi.org/10.2174/1568026619666190305124954","mag":"2920078889","pmid":"https://pubmed.ncbi.nlm.nih.gov/30834836"},"language":"en","primary_location":{"id":"doi:10.2174/1568026619666190305124954","doi":"https://doi.org/10.2174/1568026619666190305124954","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1568026619666190305124954","pdf_url":null,"source":{"id":"https://openalex.org/S107732428","display_name":"Current Topics in Medicinal Chemistry","issn_l":"1568-0266","issn":["1568-0266","1873-4294"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current Topics in Medicinal Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5028983593","display_name":"Neduri V. Balaji","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I177001074","display_name":"Acharya Nagarjuna University","ror":"https://ror.org/02mfapa96","country_code":"IN","type":"education","lineage":["https://openalex.org/I177001074"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Neduri V. Balaji","raw_affiliation_strings":["Department of Chemistry, Acharya Nagarjuna University, Guntur-AP, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Acharya Nagarjuna University, Guntur-AP, India","institution_ids":["https://openalex.org/I177001074"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033250659","display_name":"Hari Babu Bollikolla","orcid":"https://orcid.org/0000-0003-1308-391X","observed_orcids":["https://orcid.org/0000-0003-1308-391X"]},"institutions":[{"id":"https://openalex.org/I177001074","display_name":"Acharya Nagarjuna University","ror":"https://ror.org/02mfapa96","country_code":"IN","type":"education","lineage":["https://openalex.org/I177001074"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Bollikolla HariBabu","raw_affiliation_strings":["Department of Chemistry, Acharya Nagarjuna University, Guntur-AP, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Acharya Nagarjuna University, Guntur-AP, India","institution_ids":["https://openalex.org/I177001074"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081012093","display_name":"V. U. M. Rao","orcid":"https://orcid.org/0000-0002-9838-1272","observed_orcids":["https://orcid.org/0000-0002-9838-1272"]},"institutions":[{"id":"https://openalex.org/I177001074","display_name":"Acharya Nagarjuna University","ror":"https://ror.org/02mfapa96","country_code":"IN","type":"education","lineage":["https://openalex.org/I177001074"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vanga U. Rao","raw_affiliation_strings":["Department of Chemistry, Acharya Nagarjuna University, Guntur-AP, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Acharya Nagarjuna University, Guntur-AP, India","institution_ids":["https://openalex.org/I177001074"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110618271","display_name":"Gottumukkala Venkata Subbaraju","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gottumukkala V. Subbaraju","raw_affiliation_strings":["Natsol Laboratories Private Limited, II Floor, Research & Development Building, Ramky Commercial Hub, J. N. Pharmacity, Visakhapatnam-AP, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Natsol Laboratories Private Limited, II Floor, Research & Development Building, Ramky Commercial Hub, J. N. Pharmacity, Visakhapatnam-AP, India","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029775912","display_name":"Kurre Purna Nagasree","orcid":"https://orcid.org/0000-0002-1283-0621","observed_orcids":["https://orcid.org/0000-0002-1283-0621"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kurre P. Nagasree","raw_affiliation_strings":["Pharmaceutical Chemistry Division, Vignan Institute of Pharmaceutical Technology, Duvvada, Visakhapatnam-AP, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmaceutical Chemistry Division, Vignan Institute of Pharmaceutical Technology, Duvvada, Visakhapatnam-AP, India","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5109417881","display_name":"Muthyala M.K. Kumar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I100887729","display_name":"Andhra University","ror":"https://ror.org/049skhf47","country_code":"IN","type":"education","lineage":["https://openalex.org/I100887729"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Muthyala M.K. Kumar","raw_affiliation_strings":["Medicinal Chemistry Research Labs, College of Pharmaceutical Sciences, Andhra University, Visakhapatnam- AP, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Labs, College of Pharmaceutical Sciences, Andhra University, Visakhapatnam- AP, India","institution_ids":["https://openalex.org/I100887729"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5033250659","https://openalex.org/A5109417881"],"corresponding_institution_ids":["https://openalex.org/I100887729","https://openalex.org/I177001074"],"apc_list":null,"apc_paid":null,"fwci":1.1217,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.7100632,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"19","issue":"9","first_page":"662","last_page":"682"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10274","display_name":"Heterocyclic Compound Synthesis and Bioactivity","score":0.8823000192642212,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10274","display_name":"Heterocyclic Compound Synthesis and Bioactivity","score":0.8823000192642212,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.03790000081062317,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13160","display_name":"Synthesis and Biological Evaluation","score":0.01720000058412552,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/hispolon","display_name":"hispolon","score":0.8320000171661377},{"id":"https://openalex.org/keywords/pyrazoles","display_name":"pyrazole derivatives","score":0.9169999957084656},{"id":"https://openalex.org/keywords/isoxazoles","display_name":"isoxazoles","score":1.0},{"id":"https://openalex.org/keywords/antituberculosis-drugs","display_name":"antitubercular agents","score":0.9620000123977661},{"id":"https://openalex.org/keywords/mycobacterium-tuberculosis","display_name":"Mycobacterium tuberculosis","score":0.9049999713897705},{"id":"https://openalex.org/keywords/bioisosteric-replacement","display_name":"bioisosteric replacement","score":0.8230000138282776},{"id":"https://openalex.org/keywords/antibacterial-activity","display_name":"antibacterial activity","score":0.7419999837875366},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.7720000147819519},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7599999904632568}],"concepts":[{"id":"https://openalex.org/C2781269603","wikidata":"https://www.wikidata.org/wiki/Q899683","display_name":"Isoxazole","level":2,"score":0.9409366846084595},{"id":"https://openalex.org/C2777682936","wikidata":"https://www.wikidata.org/wiki/Q408908","display_name":"Pyrazole","level":2,"score":0.7656387090682983},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7504059672355652},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7142544984817505},{"id":"https://openalex.org/C57992300","wikidata":"https://www.wikidata.org/wiki/Q2066956","display_name":"Potency","level":3,"score":0.5586686730384827},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.5285966396331787},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.520310640335083},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.3872571289539337},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.24844658374786377},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.063414067029953},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000995","descriptor_name":"Antitubercular Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002396","descriptor_name":"Catechols","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D002396","descriptor_name":"Catechols","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D002396","descriptor_name":"Catechols","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":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D007555","descriptor_name":"Isoxazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008826","descriptor_name":"Microbial Sensitivity Tests","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":false},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D011720","descriptor_name":"Pyrazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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":true}],"locations_count":2,"locations":[{"id":"doi:10.2174/1568026619666190305124954","doi":"https://doi.org/10.2174/1568026619666190305124954","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1568026619666190305124954","pdf_url":null,"source":{"id":"https://openalex.org/S107732428","display_name":"Current Topics in Medicinal Chemistry","issn_l":"1568-0266","issn":["1568-0266","1873-4294"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","medline","norway-1","poland-100","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current Topics in Medicinal Chemistry","raw_type":"journal-article"},{"id":"pmid:30834836","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30834836","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,"listed_in":[],"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":"Current topics in medicinal chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6240000128746033,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W196894692","https://openalex.org/W1590673420","https://openalex.org/W1595451534","https://openalex.org/W1965226034","https://openalex.org/W1970025371","https://openalex.org/W1970750462","https://openalex.org/W1972501523","https://openalex.org/W1973725396","https://openalex.org/W1976239530","https://openalex.org/W1980782089","https://openalex.org/W1985649033","https://openalex.org/W1987179105","https://openalex.org/W1991869334","https://openalex.org/W1993079806","https://openalex.org/W1999106991","https://openalex.org/W2006647909","https://openalex.org/W2009729452","https://openalex.org/W2020291493","https://openalex.org/W2026073532","https://openalex.org/W2031258463","https://openalex.org/W2043633959","https://openalex.org/W2051886142","https://openalex.org/W2062223273","https://openalex.org/W2067677115","https://openalex.org/W2074838796","https://openalex.org/W2075346613","https://openalex.org/W2077770882","https://openalex.org/W2079288441","https://openalex.org/W2089091270","https://openalex.org/W2089972364","https://openalex.org/W2096048831","https://openalex.org/W2097552771","https://openalex.org/W2127810464","https://openalex.org/W2143144919","https://openalex.org/W2187134912","https://openalex.org/W2348554068","https://openalex.org/W2529953424","https://openalex.org/W2552618567","https://openalex.org/W2950592191","https://openalex.org/W2951325173","https://openalex.org/W2975666692"],"related_works":["https://openalex.org/W2552618567","https://openalex.org/W3145248565","https://openalex.org/W7081584697","https://openalex.org/W2241430651","https://openalex.org/W2751686378","https://openalex.org/W3002418521","https://openalex.org/W4386790283","https://openalex.org/W1763205388","https://openalex.org/W2298918770","https://openalex.org/W4395014324"],"abstract_inverted_index":{"BACKGROUND:":[0],"Hispolons":[1],"are":[2,164],"natural":[3],"products":[4],"known":[5],"to":[6,26],"possess":[7],"cytoprotective,":[8],"antioxidant":[9],"and":[10,41,55,57,95,97,103,109,179],"anti-cancer":[11],"activities.":[12,63],"We":[13],"have":[14,136],"found":[15],"recently":[16],"anti":[17,100,140,170],"TB":[18,77,101,141,171],"activity":[19,78,102,172],"in":[20,129,138,152,165,180],"these":[21,146,160,175,191],"compounds.":[22,161,176,192],"Efforts":[23],"were":[24,68,91],"made":[25],"optimize":[27],"the":[28,38,58,82,112,169,187],"structure":[29],"with":[30,37,115,131,168],"bioisosteric":[31],"replacement":[32,124],"of":[33,47,60,88,125,145,156,159,190],"1,3-diketo":[34,126],"functional":[35,127],"group":[36,128],"corresponding":[39],"pyrazole":[40,56,132],"isoxazole":[42,54,134],"moieties.":[43],"OBJECTIVE:":[44],"The":[45,65,75,106],"goal":[46],"this":[48],"paper":[49],"is":[50],"designing":[51],"new":[52],"hispolon":[53],"evaluation":[59],"their":[61],"biological":[62],"METHODS:":[64],"designed":[66],"compounds":[67,90,107,147],"prepared":[69],"using":[70,81],"classical":[71],"organic":[72],"synthesis":[73],"methods.":[74],"anti-":[76],"was":[79],"evaluated":[80],"MABA":[83],"method.":[84],"RESULTS:":[85],"A":[86],"total":[87],"44":[89],"synthesized":[92],"(1a-":[93],"1v":[94],"2a-2v)":[96],"screened":[98],"for":[99,174],"antibacterial":[104],"activity.":[105],"1b":[108],"1n":[110],"showed":[111],"highest":[113],"potency":[114],"MIC":[116],"1.6\u00b5g/mL":[117],"against":[118],"M.":[119],"tuberculosis":[120],"H37Rv.":[121],"CONCLUSION:":[122],"Bioisosteric":[123],"hispolons":[130],"or":[133],"rings":[135],"resulted":[137,151],"potent":[139],"molecules.":[142],"Docking":[143,162],"simulations":[144],"on":[148],"mtFabH":[149,185],"enzyme":[150],"a":[153],"clear":[154],"understanding":[155],"bioactivity":[157],"profiles":[158],"scores":[163],"good":[166],"agreement":[167],"obtained":[173],"Computational":[177],"studies":[178],"vitro":[181],"screening":[182],"results":[183],"indicate":[184],"as":[186],"probable":[188],"target":[189]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":3}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2019-03-11T00:00:00"}