{"id":"https://openalex.org/W3159281663","doi":"https://doi.org/10.1002/slct.202004635","title":"Multitarget Diallyl Disulfides (DADS) against A\u03b2 Aggregation: Screening through Molecular Docking with A\u03b2 42 & Zn II \u2010A\u03b2 16 , ADME, DFT & Synthetic Strategy","display_name":"Multitarget Diallyl Disulfides (DADS) against A\u03b2 Aggregation: Screening through Molecular Docking with A\u03b2 42 & Zn II \u2010A\u03b2 16 , ADME, DFT & Synthetic Strategy","publication_year":2021,"publication_date":"2021-04-30","ids":{"openalex":"https://openalex.org/W3159281663","doi":"https://doi.org/10.1002/slct.202004635","mag":"3159281663"},"language":"en","primary_location":{"id":"doi:10.1002/slct.202004635","doi":"https://doi.org/10.1002/slct.202004635","is_oa":false,"landing_page_url":"https://doi.org/10.1002/slct.202004635","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"},"volume":null,"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":"https://openalex.org/A5055091202","display_name":"Sugandha Singhal","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I105454292","display_name":"Guru Gobind Singh Indraprastha University","ror":"https://ror.org/034q1za58","country_code":"IN","type":"education","lineage":["https://openalex.org/I105454292"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Sugandha Singhal","raw_affiliation_strings":["University School of Basic and Applied Sciences, Guru Gobind Singh Indraprastha University, Sector 16-C, New Delhi, 110078 India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University School of Basic and Applied Sciences, Guru Gobind Singh Indraprastha University, Sector 16-C, New Delhi, 110078 India","institution_ids":["https://openalex.org/I105454292"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062223418","display_name":"Pankaj Khanna","orcid":"https://orcid.org/0000-0002-5282-7216","observed_orcids":["https://orcid.org/0000-0002-5282-7216"]},"institutions":[{"id":"https://openalex.org/I110166357","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213","country_code":"IN","type":"education","lineage":["https://openalex.org/I110166357"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Pankaj Khanna","raw_affiliation_strings":["Department of Chemistry, Acharya Narendra Dev College, University of Delhi, Kalkaji, New Delhi, 110019 India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Acharya Narendra Dev College, University of Delhi, Kalkaji, New Delhi, 110019 India","institution_ids":["https://openalex.org/I110166357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065612065","display_name":"Neeti Misra","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I110166357","display_name":"University of Delhi","ror":"https://ror.org/04gzb2213","country_code":"IN","type":"education","lineage":["https://openalex.org/I110166357"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Neeti Misra","raw_affiliation_strings":["Department of Chemistry, Acharya Narendra Dev College, University of Delhi, Kalkaji, New Delhi, 110019 India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Acharya Narendra Dev College, University of Delhi, Kalkaji, New Delhi, 110019 India","institution_ids":["https://openalex.org/I110166357"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5009033366","display_name":"Leena Khanna","orcid":"https://orcid.org/0000-0001-7438-8245","observed_orcids":["https://orcid.org/0000-0001-7438-8245"]},"institutions":[{"id":"https://openalex.org/I105454292","display_name":"Guru Gobind Singh Indraprastha University","ror":"https://ror.org/034q1za58","country_code":"IN","type":"education","lineage":["https://openalex.org/I105454292"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Leena Khanna","raw_affiliation_strings":["University School of Basic and Applied Sciences, Guru Gobind Singh Indraprastha University, Sector 16-C, New Delhi, 110078 India"],"raw_orcid":"https://orcid.org/0000-0001-7438-8245","affiliations":[{"raw_affiliation_string":"University School of Basic and Applied Sciences, Guru Gobind Singh Indraprastha University, Sector 16-C, New Delhi, 110078 India","institution_ids":["https://openalex.org/I105454292"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5009033366"],"corresponding_institution_ids":["https://openalex.org/I105454292"],"apc_list":{"value":3500,"currency":"USD","value_usd":3500},"apc_paid":null,"fwci":0.5586,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.54160674,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"6","issue":"17","first_page":"4112","last_page":"4123"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10086","display_name":"Alzheimer's disease research and treatments","score":0.7314000129699707,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10086","display_name":"Alzheimer's disease research and treatments","score":0.7314000129699707,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.13570000231266022,"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.07739999890327454,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology (medical)"},"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/diallyl-disulfide","display_name":"diallyl disulfide","score":0.9950000047683716},{"id":"https://openalex.org/keywords/alzheimer-s-disease","display_name":"Alzheimer's disease","score":0.9879999756813049},{"id":"https://openalex.org/keywords/metal-chelation","display_name":"metal chelation","score":0.7630000114440918},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.5130000114440918},{"id":"https://openalex.org/keywords/dft-calculations","display_name":"DFT calculations","score":0.7820000052452087},{"id":"https://openalex.org/keywords/antioxidant-activity","display_name":"antioxidant activity","score":0.5690000057220459},{"id":"https://openalex.org/keywords/acetylcholinesterase-inhibition","display_name":"acetylcholinesterase inhibition","score":0.7870000004768372},{"id":"https://openalex.org/keywords/garlic-derived-compounds","display_name":"garlic-derived compounds","score":0.5649999976158142}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.835024893283844},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.6965956091880798},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5823296308517456},{"id":"https://openalex.org/C197404232","wikidata":"https://www.wikidata.org/wiki/Q319827","display_name":"Chelation","level":2,"score":0.5647850036621094},{"id":"https://openalex.org/C2778250585","wikidata":"https://www.wikidata.org/wiki/Q312266","display_name":"Curcumin","level":2,"score":0.52409428358078},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4990053176879883},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4265354871749878},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.19527468085289001},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.16843417286872864},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/slct.202004635","doi":"https://doi.org/10.1002/slct.202004635","is_oa":false,"landing_page_url":"https://doi.org/10.1002/slct.202004635","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":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.8371999859809875}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":42,"referenced_works":["https://openalex.org/W274427711","https://openalex.org/W1167634622","https://openalex.org/W1569515633","https://openalex.org/W1965169673","https://openalex.org/W1965203878","https://openalex.org/W1966694507","https://openalex.org/W1981737096","https://openalex.org/W1981775239","https://openalex.org/W1983546909","https://openalex.org/W2006173748","https://openalex.org/W2015004507","https://openalex.org/W2020952440","https://openalex.org/W2023271753","https://openalex.org/W2031237950","https://openalex.org/W2032881767","https://openalex.org/W2054698767","https://openalex.org/W2056237956","https://openalex.org/W2056514659","https://openalex.org/W2066666459","https://openalex.org/W2085645854","https://openalex.org/W2085872177","https://openalex.org/W2086106390","https://openalex.org/W2086957099","https://openalex.org/W2091913778","https://openalex.org/W2095674336","https://openalex.org/W2105668062","https://openalex.org/W2106556192","https://openalex.org/W2122814674","https://openalex.org/W2136720329","https://openalex.org/W2536233390","https://openalex.org/W2555151293","https://openalex.org/W2602475636","https://openalex.org/W2604840146","https://openalex.org/W2617615981","https://openalex.org/W2784122958","https://openalex.org/W2800597766","https://openalex.org/W2807495567","https://openalex.org/W2893930979","https://openalex.org/W2901073430","https://openalex.org/W2903336622","https://openalex.org/W2942209852","https://openalex.org/W3010899518"],"related_works":["https://openalex.org/W1167634622","https://openalex.org/W2978180915","https://openalex.org/W4367368490","https://openalex.org/W4395697605","https://openalex.org/W3134644374","https://openalex.org/W4412641759","https://openalex.org/W2774387297","https://openalex.org/W1882770623","https://openalex.org/W3110818495","https://openalex.org/W2022218215"],"abstract_inverted_index":{"Abstract":[0],"The":[1,97],"A\u03b2":[2,38,125],"42":[3,39,126],"amyloid":[4],"aggregation":[5,40],"and":[6,33,44,60,79,94,109,130,149,191],"its":[7],"stabilization":[8],"by":[9],"coordination":[10],"metals":[11],"like":[12,31],"Zn":[13,131,163],"II":[14,132,164],"through":[15,166],"chelation,":[16,56],"are":[17],"the":[18,23,64,88],"major":[19],"pathological":[20],"causes":[21],"behind":[22],"occurrence":[24],"of":[25,69,90,141,175],"Alzheimer's":[26],"disease":[27],"(AD).":[28],"Natural":[29],"compounds":[30],"curcumin":[32],"chrysamine":[34],"G":[35],"have":[36],"depicted":[37],"inhibition,":[41],"metal":[42,55],"chelation":[43],"anti\u2010oxidant":[45],"properties.":[46,62],"Likewise":[47],"garlic":[48],"derived":[49],"diallyl":[50],"disulfide":[51,167],"(DADS)":[52],"has":[53,84,185,197],"shown":[54],"acetylcholinesterase":[57],"(AChE)":[58],"inhibition":[59],"antioxidant":[61,195],"In":[63],"present":[65],"study":[66,123],"a":[67,178],"library":[68,98],"thirty":[70],"four":[71],"unnatural":[72],"symmetrical":[73],"DADS":[74,143],"derivatives":[75,144],"with":[76,111,124,145,161],"aliphatic,":[77],"aryl":[78],"new":[80],"heteroaryl":[81,142],"spacer":[82],"groups,":[83],"been":[85,186,198],"designed":[86,187],"on":[87],"basis":[89],"electron":[91],"releasing/withdrawing":[92],"substituents":[93],"N/O":[95],"heteroatom.":[96],"was":[99],"screened":[100],"using":[101,181],"various":[102],"theoretical":[103],"tools":[104],"for":[105,188],"their":[106,158,172,189],"molecular":[107],"properties":[108],"bioactivity":[110],"different":[112],"receptors,":[113],"to":[114,156],"filter":[115],"eleven":[116],"potentially":[117],"active":[118],"derivatives.":[119],"Further,":[120],"Molecular":[121],"docking":[122],"(PDB":[127,135],"ID:":[128,136],"1IYT)":[129],"\u2010A\u03b2":[133],"16":[134],"1ZE9)":[137],"displayed":[138],"significant":[139],"binding":[140,147,151,159],"highest":[146],"energies":[148],"zinc":[150],"ability.":[152],"DFT":[153],"calculations":[154],"helped":[155],"predict":[157],"ability":[160],"free":[162],"ion":[165],"linkage.":[168],"MEP":[169],"studies":[170],"specified":[171],"reactive":[173],"sites":[174],"binding.":[176],"Finally,":[177],"synthetic":[179],"protocol":[180],"less":[182],"toxic":[183],"reagents":[184],"synthesis":[190],"an":[192],"in":[193],"vitro":[194],"activity":[196],"evaluated.":[199]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":3}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2021-05-10T00:00:00"}
