{"id":"https://openalex.org/W4389979712","doi":"https://doi.org/10.56042/ijc.v62i12.5525","title":"Virtual screening and molecular docking study of some naturally available phytochemicals against SARS-CoV-2","display_name":"Virtual screening and molecular docking study of some naturally available phytochemicals against SARS-CoV-2","publication_year":2023,"publication_date":"2023-12-19","ids":{"openalex":"https://openalex.org/W4389979712","doi":"https://doi.org/10.56042/ijc.v62i12.5525"},"language":"en","primary_location":{"id":"doi:10.56042/ijc.v62i12.5525","doi":"https://doi.org/10.56042/ijc.v62i12.5525","is_oa":true,"landing_page_url":"https://doi.org/10.56042/ijc.v62i12.5525","pdf_url":"https://or.niscpr.res.in/index.php/IJC/article/download/5525/2239","source":{"id":"https://openalex.org/S4387282313","display_name":"Indian Journal of Chemistry","issn_l":"0019-5103","issn":["0019-5103","2583-1321"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["doaj","dongbi-c","poland-20","russia-white-list-4"],"host_organization":"https://openalex.org/P4363601005","host_organization_name":"CSIR-NIScPR","host_organization_lineage":["https://openalex.org/P4363601005"],"host_organization_lineage_names":["CSIR-NIScPR"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Indian Journal of Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://or.niscpr.res.in/index.php/IJC/article/download/5525/2239","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Avishek Dey","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Avishek Dey","raw_affiliation_strings":["Ramananda Centenary College"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ramananda Centenary College","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083110337","display_name":"Iqrar Ahmad","orcid":"https://orcid.org/0000-0002-7697-9572","observed_orcids":["https://orcid.org/0000-0002-7697-9572"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Iqrar Ahmad","raw_affiliation_strings":["R. C. Patel Institute of Pharmaceutical Education and Research"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"R. C. Patel Institute of Pharmaceutical Education and Research","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028581652","display_name":"Keshab Chandra Mondal","orcid":"https://orcid.org/0000-0003-3180-1567","observed_orcids":["https://orcid.org/0000-0003-3180-1567","https://orcid.org/0000-0003-4446-9137"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Keshab Mondal","raw_affiliation_strings":["Ramananda Centenary College"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ramananda Centenary College","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052602075","display_name":"Rathin Jana","orcid":"https://orcid.org/0000-0001-7954-1683","observed_orcids":["https://orcid.org/0000-0001-7954-1683"]},"institutions":[{"id":"https://openalex.org/I4401726976","display_name":"Shahid Matangini Hazra Government College for Women","ror":"https://ror.org/05et7jg19","country_code":"IN","type":"education","lineage":["https://openalex.org/I4401726976"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rathin Jana","raw_affiliation_strings":["Shahid Matangini Hazra Government General degree college for women"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shahid Matangini Hazra Government General degree college for women","institution_ids":["https://openalex.org/I4401726976"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064634732","display_name":"Harun Patel","orcid":"https://orcid.org/0000-0003-0920-1266","observed_orcids":["https://orcid.org/0000-0003-0920-1266"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Harun Patel","raw_affiliation_strings":["Prof. Ravindra Nikam College of Pharmacy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Prof. Ravindra Nikam College of Pharmacy","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074759224","display_name":"Soumen Mistri","orcid":"https://orcid.org/0000-0001-6896-9000","observed_orcids":["https://orcid.org/0000-0001-6896-9000"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Soumen Mistri","raw_affiliation_strings":["Ramananda Centenary College"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Ramananda Centenary College","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.5221,"has_fulltext":true,"cited_by_count":6,"citation_normalized_percentile":{"value":0.55282341,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":97},"biblio":{"volume":"62","issue":"12","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":0.9775000214576721,"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":0.9775000214576721,"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/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.008500000461935997,"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"}},{"id":"https://openalex.org/T12257","display_name":"Bioactive natural compounds","score":0.0035000001080334187,"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/sars-cov-2","display_name":"SARS-CoV-2","score":0.9980000257492065},{"id":"https://openalex.org/keywords/covid-19","display_name":"COVID-19 pandemic","score":0.9150000214576721},{"id":"https://openalex.org/keywords/main-protease","display_name":"main protease","score":0.8610000014305115},{"id":"https://openalex.org/keywords/phytochemicals","display_name":"phytochemicals","score":0.9039999842643738},{"id":"https://openalex.org/keywords/natural-products","display_name":"natural products","score":0.6639999747276306},{"id":"https://openalex.org/keywords/amentoflavone","display_name":"amentoflavone","score":0.8539999723434448},{"id":"https://openalex.org/keywords/berbamine","display_name":"berbamine","score":0.9950000047683716},{"id":"https://openalex.org/keywords/catechin-gallate","display_name":"catechin gallate","score":0.9160000085830688},{"id":"https://openalex.org/keywords/antiviral-drug-discovery","display_name":"antiviral drug discovery","score":0.7200000286102295},{"id":"https://openalex.org/keywords/protein-ligand-binding","display_name":"protein-ligand binding","score":0.9110000133514404},{"id":"https://openalex.org/keywords/oral-bioavailability","display_name":"oral bioavailability","score":0.734000027179718},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.6430000066757202}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7442227005958557},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6935495734214783},{"id":"https://openalex.org/C3007834351","wikidata":"https://www.wikidata.org/wiki/Q82069695","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","level":5,"score":0.591978907585144},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.4957674443721771},{"id":"https://openalex.org/C3006700255","wikidata":"https://www.wikidata.org/wiki/Q81068910","display_name":"2019-20 coronavirus outbreak","level":3,"score":0.42974579334259033},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.36431431770324707},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.3217315375804901},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.27637994289398193},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2303609848022461},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1744038164615631},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.1374833583831787},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.1069512665271759},{"id":"https://openalex.org/C42972112","wikidata":"https://www.wikidata.org/wiki/Q170201","display_name":"Veterinary medicine","level":1,"score":0.06152123212814331},{"id":"https://openalex.org/C116675565","wikidata":"https://www.wikidata.org/wiki/Q3241045","display_name":"Outbreak","level":2,"score":0.0},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.56042/ijc.v62i12.5525","doi":"https://doi.org/10.56042/ijc.v62i12.5525","is_oa":true,"landing_page_url":"https://doi.org/10.56042/ijc.v62i12.5525","pdf_url":"https://or.niscpr.res.in/index.php/IJC/article/download/5525/2239","source":{"id":"https://openalex.org/S4387282313","display_name":"Indian Journal of Chemistry","issn_l":"0019-5103","issn":["0019-5103","2583-1321"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["doaj","dongbi-c","poland-20","russia-white-list-4"],"host_organization":"https://openalex.org/P4363601005","host_organization_name":"CSIR-NIScPR","host_organization_lineage":["https://openalex.org/P4363601005"],"host_organization_lineage_names":["CSIR-NIScPR"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Indian Journal of Chemistry","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.56042/ijc.v62i12.5525","doi":"https://doi.org/10.56042/ijc.v62i12.5525","is_oa":true,"landing_page_url":"https://doi.org/10.56042/ijc.v62i12.5525","pdf_url":"https://or.niscpr.res.in/index.php/IJC/article/download/5525/2239","source":{"id":"https://openalex.org/S4387282313","display_name":"Indian Journal of Chemistry","issn_l":"0019-5103","issn":["0019-5103","2583-1321"],"is_oa":true,"is_in_doaj":true,"is_core":false,"listed_in":["doaj","dongbi-c","poland-20","russia-white-list-4"],"host_organization":"https://openalex.org/P4363601005","host_organization_name":"CSIR-NIScPR","host_organization_lineage":["https://openalex.org/P4363601005"],"host_organization_lineage_names":["CSIR-NIScPR"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Indian Journal of Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.8371999859809875,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4389979712.pdf","grobid_xml":"https://content.openalex.org/works/W4389979712.grobid-xml"},"referenced_works_count":9,"referenced_works":["https://openalex.org/W1983899534","https://openalex.org/W3004348779","https://openalex.org/W3011230580","https://openalex.org/W3025789573","https://openalex.org/W3093345512","https://openalex.org/W4362657444","https://openalex.org/W4366982343","https://openalex.org/W4375864810","https://openalex.org/W4375951990"],"related_works":["https://openalex.org/W3174922262","https://openalex.org/W3195115757","https://openalex.org/W3196074106","https://openalex.org/W3215720799","https://openalex.org/W4414215215","https://openalex.org/W3153093973","https://openalex.org/W4207022465","https://openalex.org/W3137436851","https://openalex.org/W3083358089","https://openalex.org/W4210872418"],"abstract_inverted_index":{"The":[0,177],"novel":[1],"human":[2],"corona":[3],"virus":[4],"disease":[5],"2019,":[6],"also":[7],"known":[8],"as":[9,16,64,132],"COVID":[10],"19":[11],"or":[12],"SARS-CoV-2":[13,61,103,197],"have":[14],"designated":[15],"severe":[17],"acute":[18],"respiratory":[19],"syndrome":[20],"coronavirus":[21],"2,":[22],"first":[23],"emerged":[24],"in":[25,43,50,186],"Wuhan,":[26],"China":[27],"at":[28],"the":[29,44,89,95,139,148,156,165,173,187],"end":[30],"of":[31,46,81,99,164,196],"2019.":[32],"Now":[33],"a":[34,38,65],"day,":[35],"it":[36],"is":[37,147,152,175],"great":[39],"challenge":[40],"to":[41,52,56,93,128,134],"scientist":[42],"area":[45],"biology":[47],"and":[48,77,109,123,180],"chemistry":[49],"order":[51],"develop":[53],"anticoronaviral":[54],"drugs":[55],"overcome":[57],"from":[58],"this":[59,71],"disease.":[60],"was":[62],"identified":[63],"single-stranded":[66],"positive-sense":[67],"RNA":[68],"virus.":[69],"In":[70],"study":[72,142,163,179,183],"we":[73],"used":[74],"virtual":[75],"screening":[76],"molecular":[78,110,160],"docking":[79,111,178],"investigation":[80],"some":[82],"naturally":[83],"occurring":[84],"bioactive":[85],"organic":[86],"compounds":[87],"having":[88],"various":[90],"phytochemical":[91],"properties":[92],"compare":[94,133],"potential":[96],"inhibitory":[97],"activity":[98],"these":[100],"molecules":[101],"against":[102],"protease.":[104,199],"Based":[105],"on":[106],"ADME":[107],"analysis":[108],"study,":[112],"Amentoflavone,":[113],"Kazinol":[114,116],"A,":[115,120],"B,":[117],"Berbamine,":[118],"Broussoflavan":[119,145,190],"(\u2212)\u2010Catechin":[121],"gallate":[122],"Juglanin":[124],"exhibits":[125],"remarkable":[126],"potentiality":[127],"bind":[129],"with":[130,169,193],"Mpro":[131],"native":[135],"ligand":[136,166],"N3.":[137],"Moreover":[138],"bioavailability":[140],"radar":[141],"shows":[143],"that":[144,172,185],"A":[146,159,191],"only":[149],"compound":[150],"which":[151],"orally":[153],"bioavailable":[154],"among":[155],"studied":[157],"compounds.":[158],"dynamics":[161],"simulation":[162,182],"(Broussoflavan":[167],"A)":[168],"protein":[170],"indicates":[171,184],"complex":[174],"stable.":[176],"MD":[181],"protein-ligand":[188],"complex,":[189],"interact":[192],"active":[194],"site":[195],"main":[198]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":2}],"updated_date":"2026-10-27T15:51:10.671819","created_date":"2023-12-20T00:00:00"}
