{"id":"https://openalex.org/W2107952156","doi":"https://doi.org/10.2174/138955712800493762","title":"Fullerene Derivative as Anti-HIV Protease Inhibitor: Molecular Modeling and QSAR Approaches","display_name":"Fullerene Derivative as Anti-HIV Protease Inhibitor: Molecular Modeling and QSAR Approaches","publication_year":2012,"publication_date":"2012-05-01","ids":{"openalex":"https://openalex.org/W2107952156","doi":"https://doi.org/10.2174/138955712800493762","mag":"2107952156","pmid":"https://pubmed.ncbi.nlm.nih.gov/22587761"},"language":"en","primary_location":{"id":"doi:10.2174/138955712800493762","doi":"https://doi.org/10.2174/138955712800493762","is_oa":false,"landing_page_url":"https://doi.org/10.2174/138955712800493762","pdf_url":null,"source":{"id":"https://openalex.org/S162475533","display_name":"Mini-Reviews in Medicinal Chemistry","issn_l":"1389-5575","issn":["1389-5575","1875-5607"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Mini-Reviews in Medicinal Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","pubmed"],"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/A5008925983","display_name":"Medhat Ibrahim","orcid":"https://orcid.org/0000-0002-9698-0837","observed_orcids":["https://orcid.org/0000-0002-9698-0837"]},"institutions":[{"id":"https://openalex.org/I4210131959","display_name":"National Research Centre","ror":"https://ror.org/02n85j827","country_code":"EG","type":"facility","lineage":["https://openalex.org/I4210131959"]}],"countries":["EG"],"is_corresponding":false,"raw_author_name":"M. Ibrahim","raw_affiliation_strings":["Spectroscopy Department, National Research Centre, Dokki, Cairo, Egypt. methat.ibrahim@gmail.com","Spectroscopy Department, National Research Centre, Dokki, Cairo, Egypt"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Spectroscopy Department, National Research Centre, Dokki, Cairo, Egypt. methat.ibrahim@gmail.com","institution_ids":["https://openalex.org/I4210131959"]},{"raw_affiliation_string":"Spectroscopy Department, National Research Centre, Dokki, Cairo, Egypt","institution_ids":["https://openalex.org/I4210131959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049420630","display_name":"Noha A. Saleh","orcid":"https://orcid.org/0000-0002-6040-4328","observed_orcids":["https://orcid.org/0000-0002-6040-4328"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"N. A. Saleh","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032378391","display_name":"Wael M. Elshemey","orcid":"https://orcid.org/0000-0001-8103-9668","observed_orcids":["https://orcid.org/0000-0001-8103-9668"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"W. M. Elshemey","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5100605019","display_name":"Ashraf A. Elsayed","orcid":"https://orcid.org/0000-0003-2122-767X","observed_orcids":["https://orcid.org/0000-0003-2122-767X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"A. A. Elsayed","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.5839,"has_fulltext":false,"cited_by_count":48,"citation_normalized_percentile":{"value":0.88882744,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":99},"biblio":{"volume":"12","issue":"6","first_page":"447","last_page":"451"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10956","display_name":"Fullerene Chemistry and Applications","score":0.9688000082969666,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10956","display_name":"Fullerene Chemistry and Applications","score":0.9688000082969666,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.023800000548362732,"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/T11476","display_name":"Graph theory and applications","score":0.00039999998989515007,"subfield":{"id":"https://openalex.org/subfields/2607","display_name":"Discrete Mathematics and Combinatorics"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/fullerene-derivatives","display_name":"fullerene derivatives","score":0.9269999861717224},{"id":"https://openalex.org/keywords/fulleropyrrolidine","display_name":"fulleropyrrolidine","score":0.9309999942779541},{"id":"https://openalex.org/keywords/hiv-1-protease-inhibitors","display_name":"HIV-1 protease inhibitors","score":0.9679999947547913},{"id":"https://openalex.org/keywords/chalcogen-substitution","display_name":"chalcogen substitution","score":0.7580000162124634},{"id":"https://openalex.org/keywords/molecular-stability","display_name":"molecular stability","score":0.4950000047683716},{"id":"https://openalex.org/keywords/qsar","display_name":"QSAR","score":0.593999981880188},{"id":"https://openalex.org/keywords/pm3-semi-empirical-method","display_name":"PM3","score":0.5839999914169312},{"id":"https://openalex.org/keywords/vibrational-spectra","display_name":"vibrational spectra","score":0.8790000081062317},{"id":"https://openalex.org/keywords/thermodynamic-properties","display_name":"thermodynamic properties","score":0.6110000014305115}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7902753353118896},{"id":"https://openalex.org/C162862793","wikidata":"https://www.wikidata.org/wiki/Q178026","display_name":"Fullerene","level":2,"score":0.6129035353660583},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.605246365070343},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5922074317932129},{"id":"https://openalex.org/C2777583353","wikidata":"https://www.wikidata.org/wiki/Q410261","display_name":"HIV-1 protease","level":4,"score":0.5917091965675354},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.5871002078056335},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.5636563897132874},{"id":"https://openalex.org/C111771559","wikidata":"https://www.wikidata.org/wiki/Q66295","display_name":"Derivative (finance)","level":2,"score":0.5370131731033325},{"id":"https://openalex.org/C2781143361","wikidata":"https://www.wikidata.org/wiki/Q55761529","display_name":"Protease inhibitor (pharmacology)","level":5,"score":0.5274655818939209},{"id":"https://openalex.org/C2994492776","wikidata":"https://www.wikidata.org/wiki/Q629","display_name":"Oxygen atom","level":3,"score":0.46542662382125854},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.44884926080703735},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4387962222099304},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3729875087738037},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.2527884244918823},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.2501447796821594},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2196299433708191},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08452248573303223},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.0},{"id":"https://openalex.org/C106159729","wikidata":"https://www.wikidata.org/wiki/Q2294553","display_name":"Financial economics","level":1,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C142462285","wikidata":"https://www.wikidata.org/wiki/Q2528140","display_name":"Viral load","level":3,"score":0.0},{"id":"https://openalex.org/C2993143319","wikidata":"https://www.wikidata.org/wiki/Q583050","display_name":"Antiretroviral therapy","level":4,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D037741","descriptor_name":"Fullerenes","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D037741","descriptor_name":"Fullerenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.2174/138955712800493762","doi":"https://doi.org/10.2174/138955712800493762","is_oa":false,"landing_page_url":"https://doi.org/10.2174/138955712800493762","pdf_url":null,"source":{"id":"https://openalex.org/S162475533","display_name":"Mini-Reviews in Medicinal Chemistry","issn_l":"1389-5575","issn":["1389-5575","1875-5607"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-c","jufo-1","medline","norway-1","poland-70","russia-white-list-1"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Mini-Reviews in Medicinal Chemistry","raw_type":"journal-article"},{"id":"pmid:22587761","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22587761","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":"Mini reviews in medicinal chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.4000000059604645,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":31,"referenced_works":["https://openalex.org/W1966906116","https://openalex.org/W1969185565","https://openalex.org/W1981314240","https://openalex.org/W2009686489","https://openalex.org/W2013520316","https://openalex.org/W2014772558","https://openalex.org/W2022152519","https://openalex.org/W2028617988","https://openalex.org/W2035785942","https://openalex.org/W2042789609","https://openalex.org/W2051663885","https://openalex.org/W2060906151","https://openalex.org/W2063577318","https://openalex.org/W2070442000","https://openalex.org/W2074388757","https://openalex.org/W2076690597","https://openalex.org/W2078456560","https://openalex.org/W2078906217","https://openalex.org/W2079985817","https://openalex.org/W2081285751","https://openalex.org/W2093462102","https://openalex.org/W2122384513","https://openalex.org/W2124314789","https://openalex.org/W2126282514","https://openalex.org/W2135602257","https://openalex.org/W2170536006","https://openalex.org/W2316120686","https://openalex.org/W2323246986","https://openalex.org/W2325700661","https://openalex.org/W2328223775","https://openalex.org/W2329647236"],"related_works":["https://openalex.org/W2055253521","https://openalex.org/W1966906116","https://openalex.org/W2649726381","https://openalex.org/W2050077596","https://openalex.org/W2428004930","https://openalex.org/W2512380125","https://openalex.org/W2010114197","https://openalex.org/W2175927900","https://openalex.org/W2022152519","https://openalex.org/W2153492856"],"abstract_inverted_index":{"A":[0],"Fullerene":[1],"based":[2],"system":[3],"is":[4,25,33,40,104],"modified":[5,22],"in":[6,61],"order":[7,62],"to":[8,16,27,63,109],"increase":[9],"its":[10,14],"solubility":[11],"and":[12,51],"enhance":[13],"ability":[15],"carry":[17],"a":[18,89],"protein-like":[19],"structure.":[20],"The":[21,46,100],"structure,":[23],"which":[24],"proposed":[26,66],"act":[28],"as":[29,96,107],"HIV-1":[30,97,116],"protease":[31,98],"inhibitor,":[32],"[C60\u2013C2H4N\u2013(2,4-":[34],"XCOCH2OH)C6H4],":[35],"where":[36],"the":[37,65,69,77,82,93,110],"X":[38],"atom":[39],"either":[41],"O,":[42],"S":[43],"or":[44],"Se.":[45],"geometry":[47],"optimization,":[48],"vibrational":[49],"spectra":[50],"thermodynamics":[52],"were":[53],"performed":[54],"using":[55],"semiempirical":[56],"quantum":[57],"mechanical":[58],"PM3":[59],"method":[60],"study":[64],"compounds.":[67,113],"Furthermore,":[68],"quantitative":[70],"structure":[71],"activity":[72],"relationship":[73],"(QSAR)":[74],"properties":[75],"of":[76,85,92],"compounds":[78,101],"are":[79],"calculated":[80],"at":[81],"same":[83],"level":[84],"theory.":[86],"Results":[87],"indicate":[88],"possible":[90],"use":[91],"investigated":[94],"structures":[95],"inhibitors.":[99],"containing":[102],"oxygen":[103],"more":[105],"stable":[106],"compared":[108],"other":[111],"two":[112],"Keywords:":[114],"Fulleropyrrolidine,":[115],"Protease,":[117],"Hydroxymethylcarbonyl":[118],"group":[119],"(HMC),":[120],"Molecular":[121],"modeling,":[122],"QSAR,":[123],"hydrophilic,":[124],"chalcogen":[125],"atoms,":[126],"polarizability,":[127],"hydroxyl":[128],"groups,":[129],"agrochemicals,":[130],"mono-functionalization,":[131],"ring-junction":[132]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":4}],"updated_date":"2026-11-12T12:28:57.059296","created_date":"2016-06-24T00:00:00"}
