{"id":"https://openalex.org/W4390694971","doi":"https://doi.org/10.22159/ijap.2024v16i1.49382","title":"LIGAND-BASED VIRTUAL SCREENING OF FDA-APPROVED DRUGS TO IDENTIFY NEW INHIBITORS AGAINST LACTATE DEHYDROGENASE ENZYME OF MALARIA PARASITES","display_name":"LIGAND-BASED VIRTUAL SCREENING OF FDA-APPROVED DRUGS TO IDENTIFY NEW INHIBITORS AGAINST LACTATE DEHYDROGENASE ENZYME OF MALARIA PARASITES","publication_year":2024,"publication_date":"2024-01-07","ids":{"openalex":"https://openalex.org/W4390694971","doi":"https://doi.org/10.22159/ijap.2024v16i1.49382"},"language":"en","primary_location":{"id":"doi:10.22159/ijap.2024v16i1.49382","doi":"https://doi.org/10.22159/ijap.2024v16i1.49382","is_oa":true,"landing_page_url":"https://doi.org/10.22159/ijap.2024v16i1.49382","pdf_url":"https://iasjournals.com/journals/index.php/ijap/article/download/49382/29423","source":{"id":"https://openalex.org/S2764477652","display_name":"International Journal of Applied Pharmaceutics","issn_l":"0975-7058","issn":["0975-7058"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":["poland-100","russia-white-list-3"],"host_organization":"https://openalex.org/P4322697801","host_organization_name":"Innovare Academic Sciences","host_organization_lineage":["https://openalex.org/P4322697801"],"host_organization_lineage_names":["Innovare Academic Sciences"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Applied Pharmaceutics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://iasjournals.com/journals/index.php/ijap/article/download/49382/29423","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5089062888","display_name":"Hasanain Abdulhameed Odhar","orcid":"https://orcid.org/0000-0002-5052-2080","observed_orcids":["https://orcid.org/0000-0002-5052-2080"]},"institutions":[{"id":"https://openalex.org/I4405253933","display_name":"Al-Zahrawi University","ror":"https://ror.org/017jj3e32","country_code":"IQ","type":"education","lineage":["https://openalex.org/I4405253933"]}],"countries":["IQ"],"is_corresponding":false,"raw_author_name":"HASANAIN ABDULHAMEED ODHAR","raw_affiliation_strings":["Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq"],"raw_orcid":"https://orcid.org/0000-0002-5052-2080","affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq","institution_ids":["https://openalex.org/I4405253933"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083529456","display_name":"Ahmed Fadhil Hashim","orcid":"https://orcid.org/0009-0008-4029-7837","observed_orcids":["https://orcid.org/0009-0008-4029-7837"]},"institutions":[{"id":"https://openalex.org/I4405253933","display_name":"Al-Zahrawi University","ror":"https://ror.org/017jj3e32","country_code":"IQ","type":"education","lineage":["https://openalex.org/I4405253933"]}],"countries":["IQ"],"is_corresponding":false,"raw_author_name":"AHMED FADHIL HASHIM","raw_affiliation_strings":["Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq","institution_ids":["https://openalex.org/I4405253933"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003416566","display_name":"Suhad Sami Humadi","orcid":"https://orcid.org/0000-0002-0073-5168","observed_orcids":["https://orcid.org/0000-0002-0073-5168"]},"institutions":[{"id":"https://openalex.org/I4405253933","display_name":"Al-Zahrawi University","ror":"https://ror.org/017jj3e32","country_code":"IQ","type":"education","lineage":["https://openalex.org/I4405253933"]}],"countries":["IQ"],"is_corresponding":false,"raw_author_name":"SUHAD SAMI HUMADI","raw_affiliation_strings":["Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq","institution_ids":["https://openalex.org/I4405253933"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108056114","display_name":"Salam Waheed Ahjel","orcid":"https://orcid.org/0000-0002-1824-5829","observed_orcids":["https://orcid.org/0000-0002-1824-5829"]},"institutions":[{"id":"https://openalex.org/I4405253933","display_name":"Al-Zahrawi University","ror":"https://ror.org/017jj3e32","country_code":"IQ","type":"education","lineage":["https://openalex.org/I4405253933"]}],"countries":["IQ"],"is_corresponding":false,"raw_author_name":"SALAM WAHEED AHJEL","raw_affiliation_strings":["Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq"],"raw_orcid":"https://orcid.org/0000-0002-1824-5829","affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Al-Zahrawi University College, Karbala, Iraq","institution_ids":["https://openalex.org/I4405253933"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4405253933"],"apc_list":null,"apc_paid":null,"fwci":0.8091,"has_fulltext":true,"cited_by_count":6,"citation_normalized_percentile":{"value":0.67805055,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":98},"biblio":{"volume":null,"issue":null,"first_page":"255","last_page":"260"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9413999915122986,"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":0.9413999915122986,"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/T10091","display_name":"Malaria Research and Control","score":0.053300000727176666,"subfield":{"id":"https://openalex.org/subfields/2739","display_name":"Public Health, Environmental and Occupational Health"},"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/T12685","display_name":"Phytochemical compounds biological activities","score":0.0005000000237487257,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/lactate-dehydrogenase","display_name":"lactate dehydrogenase","score":0.9459999799728394},{"id":"https://openalex.org/keywords/plasmodium-falciparum","display_name":"Plasmodium falciparum","score":0.996999979019165},{"id":"https://openalex.org/keywords/antimalarial-drug-repurposing","display_name":"antimalarial drug repurposing","score":0.8500000238418579},{"id":"https://openalex.org/keywords/fda-approved-drugs","display_name":"FDA-approved drugs","score":0.8360000252723694},{"id":"https://openalex.org/keywords/novobiocin","display_name":"novobiocin","score":0.8479999899864197},{"id":"https://openalex.org/keywords/nadh-cofactor","display_name":"NADH cofactor","score":0.8600000143051147},{"id":"https://openalex.org/keywords/enzyme-inhibitors","display_name":"enzyme inhibitors","score":0.5989999771118164},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7620000243186951},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.9679999947547913},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.6179999709129333}],"concepts":[{"id":"https://openalex.org/C2779904463","wikidata":"https://www.wikidata.org/wiki/Q1639291","display_name":"Novobiocin","level":3,"score":0.8586653470993042},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8221455812454224},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6728373765945435},{"id":"https://openalex.org/C197957613","wikidata":"https://www.wikidata.org/wiki/Q407280","display_name":"Cofactor","level":3,"score":0.4948403239250183},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.47840556502342224},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.4750154912471771},{"id":"https://openalex.org/C2776901170","wikidata":"https://www.wikidata.org/wiki/Q12499775","display_name":"Nicotinamide adenine dinucleotide","level":4,"score":0.4628535807132721},{"id":"https://openalex.org/C2778243283","wikidata":"https://www.wikidata.org/wiki/Q163901","display_name":"Cefixime","level":4,"score":0.42991289496421814},{"id":"https://openalex.org/C2777318727","wikidata":"https://www.wikidata.org/wiki/Q409464","display_name":"Lactate dehydrogenase","level":3,"score":0.42848819494247437},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.40182533860206604},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.39650923013687134},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.3819759488105774},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3744128942489624},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3050888180732727},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.27346694469451904},{"id":"https://openalex.org/C75520062","wikidata":"https://www.wikidata.org/wiki/Q15321392","display_name":"NAD+ kinase","level":3,"score":0.2590727210044861},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.23194757103919983},{"id":"https://openalex.org/C501593827","wikidata":"https://www.wikidata.org/wiki/Q12187","display_name":"Antibiotics","level":2,"score":0.1502065658569336},{"id":"https://openalex.org/C64778159","wikidata":"https://www.wikidata.org/wiki/Q271021","display_name":"Cephalosporin","level":3,"score":0.07155907154083252},{"id":"https://openalex.org/C42972112","wikidata":"https://www.wikidata.org/wiki/Q170201","display_name":"Veterinary medicine","level":1,"score":0.06975317001342773},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.22159/ijap.2024v16i1.49382","doi":"https://doi.org/10.22159/ijap.2024v16i1.49382","is_oa":true,"landing_page_url":"https://doi.org/10.22159/ijap.2024v16i1.49382","pdf_url":"https://iasjournals.com/journals/index.php/ijap/article/download/49382/29423","source":{"id":"https://openalex.org/S2764477652","display_name":"International Journal of Applied Pharmaceutics","issn_l":"0975-7058","issn":["0975-7058"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":["poland-100","russia-white-list-3"],"host_organization":"https://openalex.org/P4322697801","host_organization_name":"Innovare Academic Sciences","host_organization_lineage":["https://openalex.org/P4322697801"],"host_organization_lineage_names":["Innovare Academic Sciences"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Applied Pharmaceutics","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.22159/ijap.2024v16i1.49382","doi":"https://doi.org/10.22159/ijap.2024v16i1.49382","is_oa":true,"landing_page_url":"https://doi.org/10.22159/ijap.2024v16i1.49382","pdf_url":"https://iasjournals.com/journals/index.php/ijap/article/download/49382/29423","source":{"id":"https://openalex.org/S2764477652","display_name":"International Journal of Applied Pharmaceutics","issn_l":"0975-7058","issn":["0975-7058"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":["poland-100","russia-white-list-3"],"host_organization":"https://openalex.org/P4322697801","host_organization_name":"Innovare Academic Sciences","host_organization_lineage":["https://openalex.org/P4322697801"],"host_organization_lineage_names":["Innovare Academic Sciences"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Applied Pharmaceutics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.9391000270843506,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4390694971.pdf","grobid_xml":"https://content.openalex.org/works/W4390694971.grobid-xml"},"referenced_works_count":32,"referenced_works":["https://openalex.org/W1973200069","https://openalex.org/W1980712697","https://openalex.org/W2013298546","https://openalex.org/W2036927874","https://openalex.org/W2037535298","https://openalex.org/W2086012629","https://openalex.org/W2105668062","https://openalex.org/W2132629607","https://openalex.org/W2146931552","https://openalex.org/W2147993766","https://openalex.org/W2154134094","https://openalex.org/W2154454221","https://openalex.org/W2154792548","https://openalex.org/W2171102256","https://openalex.org/W2217812638","https://openalex.org/W2404280981","https://openalex.org/W2892070531","https://openalex.org/W2895693270","https://openalex.org/W2966796608","https://openalex.org/W2976620503","https://openalex.org/W2999601571","https://openalex.org/W3013359483","https://openalex.org/W3168436232","https://openalex.org/W3217562265","https://openalex.org/W4200508541","https://openalex.org/W4292553135","https://openalex.org/W4295633071","https://openalex.org/W4303984105","https://openalex.org/W4306398992","https://openalex.org/W4360985241","https://openalex.org/W4360985617","https://openalex.org/W4385495991"],"related_works":["https://openalex.org/W2801797386","https://openalex.org/W2086012629","https://openalex.org/W4409898049","https://openalex.org/W4405876857","https://openalex.org/W4390860626","https://openalex.org/W4392163300","https://openalex.org/W2422020806","https://openalex.org/W2077536304","https://openalex.org/W7155374825","https://openalex.org/W7166435156"],"abstract_inverted_index":{"Objective:":[0],"The":[1,159],"aim":[2],"of":[3,15,40,66,92,172,179],"this":[4,30],"study":[5,97],"is":[6],"to":[7,46,85,105,148,184],"computationally":[8],"repurpose":[9],"FDA-approved":[10,41],"drugs":[11,42],"as":[12,164],"potential":[13,166],"inhibitors":[14],"the":[16,25,47,54,78,86,103,122,170],"Plasmodium":[17],"falciparum":[18],"lactate":[19],"dehydrogenase":[20],"(PfLDH)":[21],"by":[22,64],"competing":[23],"with":[24,89,107,110],"cofactor":[26,87],"NADH.":[27],"Methods:":[28],"In":[29],"in":[31],"silico":[32],"study,":[33],"we":[34],"have":[35],"virtually":[36],"screened":[37],"a":[38,82,90,111,165],"library":[39],"for":[43,60,134,151],"structural":[44],"similarity":[45,84],"dihydro":[48],"nicotinamide":[49],"adenine":[50],"dinucleotide":[51],"(NADH).":[52],"Then,":[53],"top":[55],"hits":[56],"were":[57,136],"further":[58,177],"assessed":[59],"clinical":[61],"safety":[62],"and":[63,69,131],"application":[65],"molecular":[67,95,118],"docking":[68,96,112],"dynamics":[70,119],"simulation.":[71],"Results:":[72],"Ligand-based":[73],"virtual":[74],"screening":[75],"reports":[76],"that":[77,99],"antibiotic":[79,160],"Novobiocin":[80,100,135,161,180],"has":[81,102],"good":[83],"NADH":[88,152],"score":[91],"0.7.":[93],"Also,":[94],"indicates":[98],"may":[101,162,181],"ability":[104],"interact":[106],"PfLDH":[108,189],"enzyme":[109],"energy":[113,133],"of-8.8":[114],"Kcal/mol.":[115],"However,":[116,176],"during":[117,154],"(MD)":[120],"simulation,":[121],"mean":[123,127],"ligand":[124],"proximity":[125],"root":[126],"square":[128],"deviation":[129],"(RMSD)":[130],"binding":[132],"4.3":[137],"Angstrom":[138],"and-37.45":[139],"Kcal/mol,":[140],"respectively.":[141],"These":[142],"MD":[143],"simulation":[144],"parameters":[145],"are":[146],"inferior":[147],"those":[149],"recorded":[150],"molecule":[153],"50":[155],"nanosecond":[156],"intervals.":[157],"Conclusion:":[158],"serve":[163],"lead":[167],"candidate":[168],"toward":[169],"design":[171],"novel":[173],"antimalarial":[174],"agents.":[175],"evaluation":[178],"be":[182],"recommended":[183],"affirm":[185],"its":[186],"capacity":[187],"against":[188],"enzyme.":[190]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":5}],"updated_date":"2026-10-16T09:59:22.235173","created_date":"2024-01-13T00:00:00"}