{"id":"https://openalex.org/W1573233356","doi":"https://doi.org/10.1023/a:1008189724803","title":"Selectivity analysis of 5-(arylthio)-2,4-diaminoquinazolines as inhibitors of Candida albicans dihydrofolate reductase by molecular dynamics simulations","display_name":"Selectivity analysis of 5-(arylthio)-2,4-diaminoquinazolines as inhibitors of Candida albicans dihydrofolate reductase by molecular dynamics simulations","publication_year":2000,"publication_date":"2000-07-01","ids":{"openalex":"https://openalex.org/W1573233356","doi":"https://doi.org/10.1023/a:1008189724803","mag":"1573233356","pmid":"https://pubmed.ncbi.nlm.nih.gov/10896321"},"language":"en","primary_location":{"id":"doi:10.1023/a:1008189724803","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008189724803","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5060903494","display_name":"Vijay M. Gokhale","orcid":null},"institutions":[{"id":"https://openalex.org/I169877490","display_name":"University of Mumbai","ror":"https://ror.org/032hdk172","country_code":"IN","type":"education","lineage":["https://openalex.org/I169877490"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vijay M. Gokhale","raw_affiliation_strings":["Department of Chemical Technology, University of Mumbai, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Technology, University of Mumbai, India","institution_ids":["https://openalex.org/I169877490"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5050245398","display_name":"Vithal M. Kulkarni","orcid":"https://orcid.org/0000-0002-5939-5401"},"institutions":[{"id":"https://openalex.org/I169877490","display_name":"University of Mumbai","ror":"https://ror.org/032hdk172","country_code":"IN","type":"education","lineage":["https://openalex.org/I169877490"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vithal M. Kulkarni","raw_affiliation_strings":["Pharmaceutical Division, Department of Chemical Technology, University of Mumbai, Mumbai, 400 019, India","Pharmaceutical Division, Department of Chemical Technology, University of Mumbai, Mumbai, 400\u00a0019, India","Pharmaceutical Division, Department of Chemical Technology, University of Mumbai, Mumbai, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmaceutical Division, Department of Chemical Technology, University of Mumbai, Mumbai, 400 019, India","institution_ids":["https://openalex.org/I169877490"]},{"raw_affiliation_string":"Pharmaceutical Division, Department of Chemical Technology, University of Mumbai, Mumbai, 400\u00a0019, India","institution_ids":["https://openalex.org/I169877490"]},{"raw_affiliation_string":"Pharmaceutical Division, Department of Chemical Technology, University of Mumbai, Mumbai, India","institution_ids":["https://openalex.org/I169877490"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I169877490"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.1392,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.8442378,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"14","issue":"5","first_page":"495","last_page":"506"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13160","display_name":"Synthesis and Biological Evaluation","score":0.9995999932289124,"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/T13160","display_name":"Synthesis and Biological Evaluation","score":0.9995999932289124,"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/T10274","display_name":"Synthesis and biological activity","score":0.9988999962806702,"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/T11845","display_name":"Cancer therapeutics and mechanisms","score":0.9983000159263611,"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/dihydrofolate-reductase","display_name":"Dihydrofolate reductase","score":0.9259058833122253},{"id":"https://openalex.org/keywords/selectivity","display_name":"Selectivity","score":0.7655190229415894},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.688102126121521},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.6611977219581604},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6397929787635803},{"id":"https://openalex.org/keywords/candida-albicans","display_name":"Candida albicans","score":0.6385185718536377},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.617525041103363},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.5486888289451599},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.49942898750305176},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4828408360481262},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.47914785146713257},{"id":"https://openalex.org/keywords/potency","display_name":"Potency","score":0.41647377610206604},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2618076503276825},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.21477410197257996},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.1758764684200287},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16533169150352478},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.14386409521102905},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10414832830429077}],"concepts":[{"id":"https://openalex.org/C2781320022","wikidata":"https://www.wikidata.org/wiki/Q417149","display_name":"Dihydrofolate reductase","level":3,"score":0.9259058833122253},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.7655190229415894},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.688102126121521},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.6611977219581604},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6397929787635803},{"id":"https://openalex.org/C2780917455","wikidata":"https://www.wikidata.org/wiki/Q310443","display_name":"Candida albicans","level":2,"score":0.6385185718536377},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.617525041103363},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.5486888289451599},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.49942898750305176},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4828408360481262},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.47914785146713257},{"id":"https://openalex.org/C57992300","wikidata":"https://www.wikidata.org/wiki/Q2066956","display_name":"Potency","level":3,"score":0.41647377610206604},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2618076503276825},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.21477410197257996},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1758764684200287},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16533169150352478},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.14386409521102905},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10414832830429077},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","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/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","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":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002176","descriptor_name":"Candida albicans","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D002176","descriptor_name":"Candida albicans","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D002176","descriptor_name":"Candida albicans","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D005493","descriptor_name":"Folic Acid Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011799","descriptor_name":"Quinazolines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","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":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D066298","descriptor_name":"In Vitro Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1023/a:1008189724803","is_oa":false,"landing_page_url":"https://doi.org/10.1023/a:1008189724803","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:10896321","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10896321","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.800000011920929,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320320767","display_name":"University Grants Commission","ror":"https://ror.org/04p800546"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W330943824","https://openalex.org/W1489847725","https://openalex.org/W1601844248","https://openalex.org/W1989429504","https://openalex.org/W1993057376","https://openalex.org/W1993211567","https://openalex.org/W1995877304","https://openalex.org/W1997639796","https://openalex.org/W2010663744","https://openalex.org/W2013761166","https://openalex.org/W2040658253","https://openalex.org/W2046728936","https://openalex.org/W2057770826","https://openalex.org/W2058509969","https://openalex.org/W2063716762","https://openalex.org/W2080809002","https://openalex.org/W2088483249","https://openalex.org/W2161117347","https://openalex.org/W2950369396","https://openalex.org/W2952398589"],"related_works":["https://openalex.org/W2063930242","https://openalex.org/W2147932467","https://openalex.org/W2593258460","https://openalex.org/W2899763837","https://openalex.org/W2059489791","https://openalex.org/W2059020601","https://openalex.org/W2004834660","https://openalex.org/W2020333055","https://openalex.org/W2896909607","https://openalex.org/W1968571103"],"abstract_inverted_index":null,"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2}],"updated_date":"2026-06-26T08:34:08.712188","created_date":"2025-10-10T00:00:00"}
