{"id":"https://openalex.org/W4414535751","doi":"https://doi.org/10.1002/slct.202503462","title":"Structure\u2010Based In Silico Discovery of Thymidine Kinase Inhibitors Targeting the Fatal Goatpox Virus: Integrating Multi\u2010Library Screening and Molecular Dynamic Simulation","display_name":"Structure\u2010Based In Silico Discovery of Thymidine Kinase Inhibitors Targeting the Fatal Goatpox Virus: Integrating Multi\u2010Library Screening and Molecular Dynamic Simulation","publication_year":2025,"publication_date":"2025-09-26","ids":{"openalex":"https://openalex.org/W4414535751","doi":"https://doi.org/10.1002/slct.202503462"},"language":"en","primary_location":{"id":"doi:10.1002/slct.202503462","doi":"https://doi.org/10.1002/slct.202503462","is_oa":false,"landing_page_url":"https://doi.org/10.1002/slct.202503462","pdf_url":null,"source":{"id":"https://openalex.org/S4210221416","display_name":"ChemistrySelect","issn_l":"2365-6549","issn":["2365-6549"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-40","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ChemistrySelect","raw_type":"journal-article"},"parent_works":[],"lineage":["https://openalex.org/W4414535751"],"child_works_count":0,"type":"article","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Israr Hussain","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Israr Hussain","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","Both authors contributed equally to this work"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]},{"raw_affiliation_string":"Both authors contributed equally to this work","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5116271444","display_name":"Muhammad Rahiyab","orcid":"https://orcid.org/0009-0007-1765-558X","observed_orcids":["https://orcid.org/0009-0007-1765-558X"]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Muhammad Rahiyab","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","Both authors contributed equally to this work"],"raw_orcid":"https://orcid.org/0009-0007-1765-558X","affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]},{"raw_affiliation_string":"Both authors contributed equally to this work","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100607442","display_name":"Arshad Iqbal","orcid":"https://orcid.org/0000-0002-0403-6524","observed_orcids":["https://orcid.org/0000-0002-0403-6524"]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":true,"raw_author_name":"Arshad Iqbal","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan"],"raw_orcid":"https://orcid.org/0000-0002-0403-6524","affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Khayista Rahman","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Khayista Rahman","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Itazaz Ul Haq","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Itazaz Ul Haq","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045550052","display_name":"Sajjad Ahmad","orcid":"https://orcid.org/0000-0003-0754-1742","observed_orcids":["https://orcid.org/0000-0003-0754-1742"]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Sajjad Ahmad","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042246162","display_name":"Syed Shujait Ali","orcid":"https://orcid.org/0000-0002-6277-2335","observed_orcids":["https://orcid.org/0000-0002-6277-2335"]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Syed Shujait Ali","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan"],"raw_orcid":"https://orcid.org/0000-0002-6277-2335","affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021161519","display_name":"Fazal Akbar","orcid":"https://orcid.org/0000-0001-7557-5130","observed_orcids":["https://orcid.org/0000-0001-7557-5130"]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Fazal Akbar","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]}]},{"author_position":"last","author":{"id":null,"display_name":"Zahid Hussain","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I335365548","display_name":"University of Swat","ror":"https://ror.org/01q9mqz67","country_code":"PK","type":"education","lineage":["https://openalex.org/I335365548"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Zahid Hussain","raw_affiliation_strings":["Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre for Biotechnology and Microbiology, University of Swat, Mingora, KPK, 19120 Pakistan","institution_ids":["https://openalex.org/I335365548"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5100607442"],"corresponding_institution_ids":["https://openalex.org/I335365548"],"apc_list":{"value":3880,"currency":"USD","value_usd":3880},"apc_paid":null,"fwci":2.5761,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.89581001,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"10","issue":"37","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9961000084877014,"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":0.9961000084877014,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.00139999995008111,"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"}},{"id":"https://openalex.org/T11767","display_name":"Poxvirus research and outbreaks","score":0.0003000000142492354,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/goatpox-virus","display_name":"goatpox virus","score":0.9900000095367432},{"id":"https://openalex.org/keywords/thymidine-kinase-inhibitors","display_name":"thymidine kinase inhibitors","score":0.7429999709129333},{"id":"https://openalex.org/keywords/capripoxvirus","display_name":"Capripoxvirus","score":0.8619999885559082},{"id":"https://openalex.org/keywords/antiviral-drug-discovery","display_name":"antiviral drug discovery","score":0.9539999961853027},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.8149999976158142},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7699999809265137},{"id":"https://openalex.org/keywords/traditional-chinese-medicine-constituents","display_name":"traditional Chinese medicine compounds","score":0.8119999766349792},{"id":"https://openalex.org/keywords/dolutegravir","display_name":"dolutegravir","score":0.8999999761581421},{"id":"https://openalex.org/keywords/sauchinone","display_name":"sauchinone","score":0.9890000224113464},{"id":"https://openalex.org/keywords/admet-prediction","display_name":"ADMET prediction","score":0.6600000262260437},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.7289999723434448},{"id":"https://openalex.org/keywords/protein-ligand-binding-affinity","display_name":"protein-ligand binding affinity","score":0.6060000061988831},{"id":"https://openalex.org/keywords/livestock-diseases","display_name":"livestock diseases","score":0.37599998712539673}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.7444000244140625},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6881999969482422},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5942000150680542},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5006999969482422},{"id":"https://openalex.org/C14301744","wikidata":"https://www.wikidata.org/wiki/Q579211","display_name":"Ramachandran plot","level":3,"score":0.4724000096321106},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.4699999988079071},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.43950000405311584},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.35690000653266907},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.3431999981403351},{"id":"https://openalex.org/C2779315201","wikidata":"https://www.wikidata.org/wiki/Q414601","display_name":"Sequence homology","level":4,"score":0.3334999978542328},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3278999924659729},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3271999955177307},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.32089999318122864},{"id":"https://openalex.org/C2522874641","wikidata":"https://www.wikidata.org/wiki/Q808","display_name":"Virus","level":2,"score":0.31540000438690186},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.296999990940094},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.2768000066280365},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2736000120639801}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/slct.202503462","doi":"https://doi.org/10.1002/slct.202503462","is_oa":false,"landing_page_url":"https://doi.org/10.1002/slct.202503462","pdf_url":null,"source":{"id":"https://openalex.org/S4210221416","display_name":"ChemistrySelect","issn_l":"2365-6549","issn":["2365-6549"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","jufo-1","ki-jl-1","norway-1","poland-40","russia-white-list-2","vabb-shw"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"ChemistrySelect","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.4043000042438507}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":62,"referenced_works":["https://openalex.org/W1603211414","https://openalex.org/W1970310971","https://openalex.org/W1981194976","https://openalex.org/W1991412566","https://openalex.org/W1992192767","https://openalex.org/W1996694791","https://openalex.org/W1997205618","https://openalex.org/W1999774709","https://openalex.org/W2006110359","https://openalex.org/W2007236926","https://openalex.org/W2009867031","https://openalex.org/W2015701424","https://openalex.org/W2045018388","https://openalex.org/W2048936194","https://openalex.org/W2056191056","https://openalex.org/W2075240515","https://openalex.org/W2080839791","https://openalex.org/W2080876451","https://openalex.org/W2085177877","https://openalex.org/W2085789404","https://openalex.org/W2106679588","https://openalex.org/W2115167726","https://openalex.org/W2116524791","https://openalex.org/W2133492691","https://openalex.org/W2163725916","https://openalex.org/W2163816950","https://openalex.org/W2165869975","https://openalex.org/W2168652503","https://openalex.org/W2177317049","https://openalex.org/W2526540442","https://openalex.org/W2527997035","https://openalex.org/W2593436234","https://openalex.org/W2613615193","https://openalex.org/W2955341169","https://openalex.org/W2989400714","https://openalex.org/W3015438624","https://openalex.org/W3044095224","https://openalex.org/W3117841035","https://openalex.org/W3119771308","https://openalex.org/W3134290527","https://openalex.org/W3168436232","https://openalex.org/W3182837219","https://openalex.org/W3204236562","https://openalex.org/W3214544347","https://openalex.org/W4214621456","https://openalex.org/W4226086528","https://openalex.org/W4255677297","https://openalex.org/W4303984105","https://openalex.org/W4390483062","https://openalex.org/W4391178148","https://openalex.org/W4392368870","https://openalex.org/W4401840807","https://openalex.org/W4401972219","https://openalex.org/W4402476252","https://openalex.org/W4404016572","https://openalex.org/W4406793898","https://openalex.org/W4407574878","https://openalex.org/W4408022498","https://openalex.org/W4408687277","https://openalex.org/W4409151606","https://openalex.org/W4411228206","https://openalex.org/W4411469473"],"related_works":["https://openalex.org/W4322617501","https://openalex.org/W7160127489","https://openalex.org/W7165195031","https://openalex.org/W4388129293","https://openalex.org/W4328055011","https://openalex.org/W7212732809","https://openalex.org/W3205511507","https://openalex.org/W4385477145","https://openalex.org/W4378716771","https://openalex.org/W4361007838"],"abstract_inverted_index":{"Abstract":[0],"Goat\u2010Pox":[1],"Virus":[2],"(GTPV),":[3],"a":[4,184,208],"highly":[5],"virulent":[6],"Capri\u2010pox":[7],"virus":[8],"(CaPV)":[9],"poses":[10],"significant":[11],"economic":[12],"threats":[13],"due":[14],"to":[15],"high":[16],"morbidity":[17],"and":[18,50,63,70,111,119,135,150,156,161,188],"mortality":[19],"in":[20,83],"livestock.":[21],"While":[22],"vaccination":[23],"remains":[24],"the":[25,32,47,57,93,141,170,199],"primary":[26],"control":[27],"strategy,":[28],"frequent":[29],"outbreaks":[30],"highlight":[31],"urgent":[33],"need":[34],"for":[35,193,211],"targeted":[36],"antiviral":[37,186],"therapies.":[38,215],"The":[39,86,145],"Thymidine":[40],"Kinase":[41],"protein":[42],"sequence":[43],"was":[44,54],"retrieved":[45],"from":[46],"NCBI":[48],"database,":[49],"its":[51],"3D":[52],"structure":[53],"predicted":[55,158],"using":[56,114,167],"Robetta":[58],"server,":[59],"refined":[60],"with":[61],"GalaxyRefine,":[62],"validated":[64,169],"via":[65,154],"SAVES":[66],"v6.0,":[67],"ERRAT":[68],"(90.06%),":[69],"ProSa":[71],"(":[72],"Z":[73],"\u2010score:":[74],"\u22127).":[75],"Ramachandran":[76],"plot":[77],"analysis":[78,153],"confirmed":[79],"98.2%":[80],"of":[81,172],"residues":[82],"favored":[84],"regions.":[85],"CASTp":[87],"server":[88],"identified":[89],"Pocket":[90],"1":[91],"as":[92,183],"most":[94],"viable":[95,185],"active":[96],"site":[97],"(surface":[98],"area:":[99],"377.747":[100],"\u00c5":[101,106],"2":[102],";":[103],"volume:":[104],"246.836":[105],"3":[107],").":[108],"Virtual":[109],"screening":[110],"Molecular":[112,164],"docking":[113],"DrugRep":[115],"screened":[116],"FDA\u2010approved,":[117],"experimental,":[118],"Traditional":[120],"Chinese":[121],"Medicine":[122],"(TCM)":[123],"compounds.":[124],"Among":[125],"them,":[126],"Dolutegravir":[127],"(FDA;":[128],"\u22129.9":[129],"kcal/mol),":[130,134],"Indirubin\u20105\u2010sulphonate":[131],"(experimental;":[132],"\u221210.5":[133,138],"Sauchinone":[136],"(TCM;":[137],"kcal/mol)":[139],"showed":[140],"highest":[142],"binding":[143],"affinities.":[144],"Absorptive,":[146],"distributive,":[147],"metabolic,":[148],"excretory,":[149],"toxic":[151],"(ADMET)":[152],"SwissADME":[155],"STopTox":[157],"favorable":[159],"pharmacokinetics":[160],"low":[162],"toxicity.":[163],"dynamics":[165],"simulations":[166],"CABS\u2010Flex":[168],"stability":[171],"these":[173],"ligand\u2010TK":[174],"complexes.":[175],"Overall,":[176],"this":[177],"integrative":[178],"computational":[179,202],"approach":[180],"highlights":[181],"TK":[182],"target":[187],"identifies":[189],"promising":[190],"lead":[191],"compounds":[192],"further":[194],"validation.":[195],"This":[196],"study":[197],"presents":[198],"first":[200],"comprehensive":[201],"framework":[203],"identifying":[204],"GTPV\u2010TK":[205],"inhibitors,":[206],"offering":[207],"robust":[209],"foundation":[210],"developing":[212],"novel":[213],"anti\u2010capripoxviral":[214]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":3}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2025-10-10T00:00:00"}