{"id":"https://openalex.org/W4408596248","doi":"https://doi.org/10.1016/j.jmgm.2025.109025","title":"Exploring phytochemicals and marine natural products as alternative therapeutic agents targeting phosphotransacetylase (PTA) in Mycobacterium tuberculosis: An underexplored drug target","display_name":"Exploring phytochemicals and marine natural products as alternative therapeutic agents targeting phosphotransacetylase (PTA) in Mycobacterium tuberculosis: An underexplored drug target","publication_year":2025,"publication_date":"2025-03-19","ids":{"openalex":"https://openalex.org/W4408596248","doi":"https://doi.org/10.1016/j.jmgm.2025.109025","pmid":"https://pubmed.ncbi.nlm.nih.gov/40132354"},"language":"en","primary_location":{"id":"doi:10.1016/j.jmgm.2025.109025","doi":"https://doi.org/10.1016/j.jmgm.2025.109025","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.jmgm.2025.109025","pdf_url":null,"source":{"id":"https://openalex.org/S76694907","display_name":"Journal of Molecular Graphics and Modelling","issn_l":"1093-3263","issn":["1093-3263","1873-4243"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Graphics and Modelling","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W4408596248"],"child_works_count":0,"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/A5112985645","display_name":"Sneha Subramaniyan","orcid":"https://orcid.org/0009-0000-4083-5027","observed_orcids":["https://orcid.org/0009-0000-4083-5027"]},"institutions":[{"id":"https://openalex.org/I131155284","display_name":"Alagappa University","ror":"https://ror.org/04ec9cc06","country_code":"IN","type":"education","lineage":["https://openalex.org/I131155284"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sneha Subramaniyan","raw_affiliation_strings":["Structural Biology and Bio-Computing Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi, 630 003, Tamil Nadu, India. Electronic address: snehastrlbiologist@gmail.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Structural Biology and Bio-Computing Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi, 630 003, Tamil Nadu, India. Electronic address: snehastrlbiologist@gmail.com","institution_ids":["https://openalex.org/I131155284"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036807786","display_name":"Manikandan Jayaraman","orcid":"https://orcid.org/0000-0002-6982-357X","observed_orcids":["https://orcid.org/0000-0002-6982-357X"]},"institutions":[{"id":"https://openalex.org/I131155284","display_name":"Alagappa University","ror":"https://ror.org/04ec9cc06","country_code":"IN","type":"education","lineage":["https://openalex.org/I131155284"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Manikandan Jayaraman","raw_affiliation_strings":["Structural Biology and Bio-Computing Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi, 630 003, Tamil Nadu, India. Electronic address: jmanibicpu@gmail.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Structural Biology and Bio-Computing Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi, 630 003, Tamil Nadu, India. Electronic address: jmanibicpu@gmail.com","institution_ids":["https://openalex.org/I131155284"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001035619","display_name":"Jeyaraman Jeyakanthan","orcid":"https://orcid.org/0000-0002-4594-9610","observed_orcids":["https://orcid.org/0000-0002-4594-9610"]},"institutions":[{"id":"https://openalex.org/I131155284","display_name":"Alagappa University","ror":"https://ror.org/04ec9cc06","country_code":"IN","type":"education","lineage":["https://openalex.org/I131155284"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Jeyakanthan Jeyaraman","raw_affiliation_strings":["Structural Biology and Bio-Computing Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi, 630 003, Tamil Nadu, India. Electronic address: jjbioinformatics@gmail.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Structural Biology and Bio-Computing Lab, Department of Bioinformatics, Science Block, Alagappa University, Karaikudi, 630 003, Tamil Nadu, India. Electronic address: jjbioinformatics@gmail.com","institution_ids":["https://openalex.org/I131155284"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5001035619"],"corresponding_institution_ids":["https://openalex.org/I131155284"],"apc_list":{"value":3940,"currency":"USD","value_usd":3940},"apc_paid":null,"fwci":3.1486,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.92195746,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"138","issue":null,"first_page":"109025","last_page":"109025"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.0010999999940395355,"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/T10038","display_name":"Tuberculosis Research and Epidemiology","score":0.0006000000284984708,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/phosphotransacetylase","display_name":"phosphotransacetylase","score":0.925000011920929},{"id":"https://openalex.org/keywords/mycobacterium-tuberculosis","display_name":"Mycobacterium tuberculosis","score":0.9990000128746033},{"id":"https://openalex.org/keywords/tuberculosis-drug-targets","display_name":"tuberculosis drug targets","score":0.7149999737739563},{"id":"https://openalex.org/keywords/phytochemicals","display_name":"phytochemicals","score":0.9049999713897705},{"id":"https://openalex.org/keywords/marine-natural-products","display_name":"marine natural products","score":1.0},{"id":"https://openalex.org/keywords/acetate-metabolism","display_name":"acetate metabolism","score":0.8059999942779541},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.652999997138977},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.6389999985694885},{"id":"https://openalex.org/keywords/mm-gbsa-binding-free-energy","display_name":"MM-GBSA binding free energy","score":0.8370000123977661},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.7139999866485596},{"id":"https://openalex.org/keywords/hot-spot-residues","display_name":"hot spot residues","score":0.734000027179718},{"id":"https://openalex.org/keywords/drug-resistance","display_name":"drug resistance","score":0.515999972820282}],"concepts":[{"id":"https://openalex.org/C2777975735","wikidata":"https://www.wikidata.org/wiki/Q130971","display_name":"Mycobacterium tuberculosis","level":3,"score":0.7559319734573364},{"id":"https://openalex.org/C2781069245","wikidata":"https://www.wikidata.org/wiki/Q12204","display_name":"Tuberculosis","level":2,"score":0.5839502811431885},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5642776489257812},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.47068268060684204},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.44513756036758423},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.43576669692993164},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.3590899705886841},{"id":"https://openalex.org/C556039675","wikidata":"https://www.wikidata.org/wiki/Q771035","display_name":"Traditional medicine","level":1,"score":0.3466745615005493},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.32582947611808777},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.15105187892913818},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.054391443729400635}],"mesh":[{"descriptor_ui":"D000077318","descriptor_name":"Density Functional Theory","qualifier_ui":null,"qualifier_name":null,"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":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"D009169","descriptor_name":"Mycobacterium tuberculosis","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"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":"D064209","descriptor_name":"Phytochemicals","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D064209","descriptor_name":"Phytochemicals","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1016/j.jmgm.2025.109025","doi":"https://doi.org/10.1016/j.jmgm.2025.109025","is_oa":false,"landing_page_url":"https://doi.org/10.1016/j.jmgm.2025.109025","pdf_url":null,"source":{"id":"https://openalex.org/S76694907","display_name":"Journal of Molecular Graphics and Modelling","issn_l":"1093-3263","issn":["1093-3263","1873-4243"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Molecular Graphics and Modelling","raw_type":"journal-article"},{"id":"pmid:40132354","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40132354","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":"Journal of molecular graphics & modelling","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.8048999905586243}],"study_designs":[],"awards":[{"id":"https://openalex.org/G3346156183","display_name":null,"funder_award_id":"RGP/2019\u201020/ALU/HECP\u20100049","funder_id":"https://openalex.org/F4320325349","funder_display_name":"Tamil Nadu State Council for Higher Education"}],"funders":[{"id":"https://openalex.org/F4320325349","display_name":"Tamil Nadu State Council for Higher Education","ror":"https://ror.org/038761a28"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":80,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1533371356","https://openalex.org/W1585084835","https://openalex.org/W1602455677","https://openalex.org/W1971540852","https://openalex.org/W1981596775","https://openalex.org/W1985588649","https://openalex.org/W1998367993","https://openalex.org/W2009867031","https://openalex.org/W2012700578","https://openalex.org/W2022342961","https://openalex.org/W2024697769","https://openalex.org/W2029667189","https://openalex.org/W2031168104","https://openalex.org/W2034400748","https://openalex.org/W2039574315","https://openalex.org/W2044172327","https://openalex.org/W2045116954","https://openalex.org/W2046128097","https://openalex.org/W2050756980","https://openalex.org/W2052038479","https://openalex.org/W2053099834","https://openalex.org/W2055257132","https://openalex.org/W2073954414","https://openalex.org/W2075165825","https://openalex.org/W2077544380","https://openalex.org/W2088386902","https://openalex.org/W2102993309","https://openalex.org/W2103945336","https://openalex.org/W2107340859","https://openalex.org/W2115167726","https://openalex.org/W2128572087","https://openalex.org/W2130541969","https://openalex.org/W2143532479","https://openalex.org/W2144416989","https://openalex.org/W2145161574","https://openalex.org/W2147479689","https://openalex.org/W2159499534","https://openalex.org/W2183827850","https://openalex.org/W2335804930","https://openalex.org/W2379628571","https://openalex.org/W2394896749","https://openalex.org/W2400889815","https://openalex.org/W2573596093","https://openalex.org/W2586660694","https://openalex.org/W2607441147","https://openalex.org/W2750791471","https://openalex.org/W2750960621","https://openalex.org/W2801088198","https://openalex.org/W2807171064","https://openalex.org/W2892371225","https://openalex.org/W2907374855","https://openalex.org/W2973028036","https://openalex.org/W2975964305","https://openalex.org/W3003630821","https://openalex.org/W3016409291","https://openalex.org/W3042401495","https://openalex.org/W3126821993","https://openalex.org/W3130000296","https://openalex.org/W3135682442","https://openalex.org/W4206373656","https://openalex.org/W4220748604","https://openalex.org/W4221003204","https://openalex.org/W4280646583","https://openalex.org/W4286615214","https://openalex.org/W4294334402","https://openalex.org/W4323538098","https://openalex.org/W4363645817","https://openalex.org/W4377022924","https://openalex.org/W4383100852","https://openalex.org/W4385693046","https://openalex.org/W4386289801","https://openalex.org/W4386379189","https://openalex.org/W4387639445","https://openalex.org/W4387765156","https://openalex.org/W4393925957","https://openalex.org/W4401487511","https://openalex.org/W4402624505","https://openalex.org/W4403905128","https://openalex.org/W6853137940"],"related_works":["https://openalex.org/W4401101376","https://openalex.org/W7208820611","https://openalex.org/W7118826301","https://openalex.org/W7160321734","https://openalex.org/W2620799435","https://openalex.org/W4403872148","https://openalex.org/W7128406370","https://openalex.org/W7135171952","https://openalex.org/W4410980089","https://openalex.org/W7220358226"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":4}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2025-03-20T00:00:00"}