{"id":"https://openalex.org/W4212954169","doi":"https://doi.org/10.1016/j.jaim.2022.100557","title":"Molecular docking studies of phytochemicals from Terminalia chebula for identification of potential multi-target inhibitors of SARS-CoV-2 proteins","display_name":"Molecular docking studies of phytochemicals from Terminalia chebula for identification of potential multi-target inhibitors of SARS-CoV-2 proteins","publication_year":2022,"publication_date":"2022-02-16","ids":{"openalex":"https://openalex.org/W4212954169","doi":"https://doi.org/10.1016/j.jaim.2022.100557","pmid":"https://pubmed.ncbi.nlm.nih.gov/35185301","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/8847108"},"language":"en","primary_location":{"id":"doi:10.1016/j.jaim.2022.100557","doi":"https://doi.org/10.1016/j.jaim.2022.100557","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jaim.2022.100557","pdf_url":"https://www.sciencedirect.com/science/article/pii/S097594762200016X/pdf","source":{"id":"https://openalex.org/S24510010","display_name":"Journal of Ayurveda and Integrative Medicine","issn_l":"0975-9476","issn":["0975-9476","0976-2809"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","norway-1","oarl","poland-70"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Ayurveda and Integrative Medicine","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.sciencedirect.com/science/article/pii/S097594762200016X/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5026289313","display_name":"Arkaniva Sarkar","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405263090","display_name":"VIT Bhopal University","ror":"https://ror.org/02d03ve54","country_code":"IN","type":"education","lineage":["https://openalex.org/I4405263090"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Arkaniva Sarkar","raw_affiliation_strings":["School of Bioscience, Engineering and Technology, VIT Bhopal University, Madhya Pradesh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Bioscience, Engineering and Technology, VIT Bhopal University, Madhya Pradesh, India","institution_ids":["https://openalex.org/I4405263090"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055532611","display_name":"Rushali Agarwal","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4405263090","display_name":"VIT Bhopal University","ror":"https://ror.org/02d03ve54","country_code":"IN","type":"education","lineage":["https://openalex.org/I4405263090"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rushali Agarwal","raw_affiliation_strings":["School of Bioscience, Engineering and Technology, VIT Bhopal University, Madhya Pradesh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Bioscience, Engineering and Technology, VIT Bhopal University, Madhya Pradesh, India","institution_ids":["https://openalex.org/I4405263090"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048218307","display_name":"Boudhayan Bandyopadhyay","orcid":"https://orcid.org/0000-0002-3888-1988","observed_orcids":["https://orcid.org/0000-0002-3888-1988"]},"institutions":[{"id":"https://openalex.org/I3130244785","display_name":"Adamas University","ror":"https://ror.org/02tne2741","country_code":"IN","type":"education","lineage":["https://openalex.org/I3130244785"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Boudhayan Bandyopadhyay","raw_affiliation_strings":["Department of Biotechnology, School of Life Science and Biotechnology, Adamas University, Kolkata, 700126, India. Electronic address: boudhayan1@gmail.com","Department of Biotechnology, School of Life Science and Biotechnology, Adamas University, Kolkata, 700126, India"],"raw_orcid":"https://orcid.org/0000-0002-3888-1988","affiliations":[{"raw_affiliation_string":"Department of Biotechnology, School of Life Science and Biotechnology, Adamas University, Kolkata, 700126, India. Electronic address: boudhayan1@gmail.com","institution_ids":["https://openalex.org/I3130244785"]},{"raw_affiliation_string":"Department of Biotechnology, School of Life Science and Biotechnology, Adamas University, Kolkata, 700126, India","institution_ids":["https://openalex.org/I3130244785"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5048218307"],"corresponding_institution_ids":["https://openalex.org/I3130244785"],"apc_list":{"value":1800,"currency":"USD","value_usd":1800},"apc_paid":{"value":1800,"currency":"USD","value_usd":1800},"fwci":1.5985,"has_fulltext":true,"cited_by_count":22,"citation_normalized_percentile":{"value":0.83501125,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"13","issue":"2","first_page":"100557","last_page":"100557"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9398999810218811,"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":0.9398999810218811,"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/T12298","display_name":"Phytochemicals and Medicinal Plants","score":0.017899999395012856,"subfield":{"id":"https://openalex.org/subfields/2707","display_name":"Complementary and alternative medicine"},"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/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.00989999994635582,"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/terminalia-chebula","display_name":"Terminalia chebula","score":0.9990000128746033},{"id":"https://openalex.org/keywords/sars-cov-2","display_name":"SARS-CoV-2","score":0.9620000123977661},{"id":"https://openalex.org/keywords/covid-19","display_name":"COVID-19 pandemic","score":0.9760000109672546},{"id":"https://openalex.org/keywords/phytochemicals","display_name":"phytochemicals","score":0.9850000143051147},{"id":"https://openalex.org/keywords/multi-target-inhibitors","display_name":"multi-target inhibitors","score":0.906000018119812},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.6320000290870667},{"id":"https://openalex.org/keywords/beta-sitosterol","display_name":"\u03b2-sitosterol","score":0.9909999966621399},{"id":"https://openalex.org/keywords/daucosterol","display_name":"daucosterol","score":0.9980000257492065},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.8460000157356262},{"id":"https://openalex.org/keywords/admet-properties","display_name":"ADMET properties","score":0.9369999766349792},{"id":"https://openalex.org/keywords/ayurveda","display_name":"Ayurveda","score":0.6949999928474426},{"id":"https://openalex.org/keywords/antiviral-drug-candidates","display_name":"antiviral drug candidates","score":0.6830000281333923}],"concepts":[{"id":"https://openalex.org/C3020366999","wikidata":"https://www.wikidata.org/wiki/Q3595915","display_name":"Terminalia chebula","level":2,"score":0.8530690670013428},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5207900404930115},{"id":"https://openalex.org/C556039675","wikidata":"https://www.wikidata.org/wiki/Q771035","display_name":"Traditional medicine","level":1,"score":0.5065833330154419},{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.5028855204582214},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.47743281722068787},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.4504542946815491},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4383242428302765},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.4100003242492676},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36995506286621094},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.24132764339447021},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.22280070185661316},{"id":"https://openalex.org/C42972112","wikidata":"https://www.wikidata.org/wiki/Q170201","display_name":"Veterinary medicine","level":1,"score":0.16160506010055542},{"id":"https://openalex.org/C126322002","wikidata":"https://www.wikidata.org/wiki/Q11180","display_name":"Internal medicine","level":1,"score":0.1003541648387909}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1016/j.jaim.2022.100557","doi":"https://doi.org/10.1016/j.jaim.2022.100557","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jaim.2022.100557","pdf_url":"https://www.sciencedirect.com/science/article/pii/S097594762200016X/pdf","source":{"id":"https://openalex.org/S24510010","display_name":"Journal of Ayurveda and Integrative Medicine","issn_l":"0975-9476","issn":["0975-9476","0976-2809"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","norway-1","oarl","poland-70"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Ayurveda and Integrative Medicine","raw_type":"journal-article"},{"id":"pmid:35185301","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35185301","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 Ayurveda and integrative medicine","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:8847108","doi":null,"is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC8847108/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Ayurveda Integr Med","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:9dbbf66f99f34f1eb9c0ac143b9a8e5c","doi":null,"is_oa":true,"landing_page_url":"https://doaj.org/article/9dbbf66f99f34f1eb9c0ac143b9a8e5c","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Ayurveda and Integrative Medicine, Vol 13, Iss 2, Pp 100557- (2022)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1016/j.jaim.2022.100557","doi":"https://doi.org/10.1016/j.jaim.2022.100557","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.jaim.2022.100557","pdf_url":"https://www.sciencedirect.com/science/article/pii/S097594762200016X/pdf","source":{"id":"https://openalex.org/S24510010","display_name":"Journal of Ayurveda and Integrative Medicine","issn_l":"0975-9476","issn":["0975-9476","0976-2809"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","norway-1","oarl","poland-70"],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Ayurveda and Integrative Medicine","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.9391000270843506}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320319560","display_name":"Adamas University","ror":"https://ror.org/02tne2741"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4212954169.pdf","grobid_xml":"https://content.openalex.org/works/W4212954169.grobid-xml"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W1978897742","https://openalex.org/W2005757798","https://openalex.org/W2013358365","https://openalex.org/W2035077455","https://openalex.org/W2056022472","https://openalex.org/W2092033589","https://openalex.org/W2103109755","https://openalex.org/W2106088213","https://openalex.org/W2125143294","https://openalex.org/W2317795920","https://openalex.org/W2552962506","https://openalex.org/W2622525330","https://openalex.org/W2782771587","https://openalex.org/W2793485718","https://openalex.org/W2795189621","https://openalex.org/W3015429854","https://openalex.org/W3015608194","https://openalex.org/W3016553966","https://openalex.org/W3017291089","https://openalex.org/W3034131048","https://openalex.org/W3039394412","https://openalex.org/W3045327938","https://openalex.org/W3046218096","https://openalex.org/W3046544620","https://openalex.org/W3047017635","https://openalex.org/W3091637359","https://openalex.org/W3092306658","https://openalex.org/W3093228220","https://openalex.org/W3108457335","https://openalex.org/W3119121337","https://openalex.org/W3133634594","https://openalex.org/W3174782726","https://openalex.org/W3200600405","https://openalex.org/W3201399648","https://openalex.org/W4230042712","https://openalex.org/W6781907118","https://openalex.org/W6783503838","https://openalex.org/W6790635387"],"related_works":["https://openalex.org/W4309464678","https://openalex.org/W3135918217","https://openalex.org/W4387799123","https://openalex.org/W4280517293","https://openalex.org/W4206003066","https://openalex.org/W4292089354","https://openalex.org/W4312400504","https://openalex.org/W3091159964","https://openalex.org/W4391738096","https://openalex.org/W4223609038"],"abstract_inverted_index":{"The":[0,127,139],"COVID-19":[1],"caused":[2],"by":[3,153],"severe":[4],"acute":[5],"respiratory":[6],"syndrome":[7],"coronavirus":[8],"2":[9],"(SARS-CoV-2)":[10],"has":[11,33,206],"emerged":[12],"as":[13,24,76,147,186],"a":[14],"global":[15],"pandemic":[16],"claiming":[17],"more":[18],"than":[19],"6":[20],"million":[21],"lives":[22],"worldwide":[23],"of":[25,62,97,108,125,142,165,227,232],"16":[26],"March":[27],"2022.":[28],"Till":[29],"date,":[30],"no":[31],"medicine":[32],"been":[34],"developed":[35],"which":[36,190],"is":[37,78],"proved":[38],"to":[39,54,80,209,214,221],"have":[40,81],"100%":[41],"efficiency":[42,195],"in":[43,71],"combating":[44],"against":[45,102,122,196,223],"this":[46,90],"deadly":[47,225],"disease.":[48],"We":[49,110,201],"focussed":[50],"on":[51],"ayurvedic":[52,66],"medicines":[53],"identify":[55],"drug-like":[56],"candidates":[57,189],"for":[58],"treatment":[59],"and":[60,86,105,133,159,180],"management":[61],"COVID-19.":[63],"Among":[64],"all":[65,197],"medicines,":[67],"we":[68,92],"were":[69,131,137,145],"interested":[70],"Terminalia":[72],"chebula":[73,101,121,220],"(T.":[74],"chebula),":[75],"it":[77],"known":[79],"antibacterial,":[82],"antifungal,":[83],"antiviral,":[84],"antioxidant":[85],"anti-inflammatory":[87],"properties.":[88],"In":[89],"study,":[91],"evaluated":[93],"potential":[94,134,208],"inhibitory":[95],"effects":[96],"phytochemicals":[98,118],"from":[99,119,218],"T.":[100,120,219],"eight":[103,198],"structural":[104],"functional":[106],"proteins":[107,124,129],"SARS-CoV-2.":[109,126],"performed":[111],"blind":[112],"molecular":[113],"docking":[114,151],"studies":[115],"using":[116],"fifteen":[117],"the":[123,143,150,207,211,224,230],"three-dimensional":[128],"structures":[130],"analysed":[132],"drug-binding":[135],"sites":[136],"identified.":[138],"drug-likeness":[140],"properties":[141,167],"ligands":[144],"assessed":[146],"well.":[148],"Analysing":[149],"results":[152],"comparing":[154],"Atomic":[155],"Contact":[156],"Energy":[157],"(ACE)":[158],"intermolecular":[160],"interactions":[161],"along":[162],"with":[163,229],"assessment":[164],"ADME/T":[166],"identified":[168],"1,3,6-Trigalloyl":[169],"glucose":[170],"(\u2212332.14":[171],"\u00b1":[172,177,183],"55.74":[173],"kcal/mol),":[174],"Beta-Sitosterol":[175],"(\u2212324.75":[176],"36.98":[178],"kcal/mol)":[179,185],"Daucosterol":[181],"(\u2212335.67":[182],"104.79":[184],"most":[187],"promising":[188],"exhibit":[191],"significantly":[192],"high":[193],"inhibition":[194],"protein":[199],"targets.":[200],"believe":[202],"that":[203],"our":[204],"study":[205],"help":[210],"scientific":[212],"communities":[213],"develop":[215],"multi-target":[216],"drugs":[217],"combat":[222],"pathogen":[226],"COVID-19,":[228],"support":[231],"extensive":[233],"wet":[234],"lab":[235],"analysis.":[236]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":1}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2022-02-24T00:00:00"}
