{"id":"https://openalex.org/W3131997329","doi":"https://doi.org/10.1134/s003602442101026x","title":"Theoretical Study of Non-Bonded Interaction between Anticancer Drug Fludara and (2S,3R,4S,5S)-2-(Hydroxymethyl)-3,5-dimethyloxolane-3,4-diol: A DFT Study","display_name":"Theoretical Study of Non-Bonded Interaction between Anticancer Drug Fludara and (2S,3R,4S,5S)-2-(Hydroxymethyl)-3,5-dimethyloxolane-3,4-diol: A DFT Study","publication_year":2021,"publication_date":"2021-01-01","ids":{"openalex":"https://openalex.org/W3131997329","doi":"https://doi.org/10.1134/s003602442101026x","mag":"3131997329"},"language":"en","primary_location":{"id":"doi:10.1134/s003602442101026x","doi":"https://doi.org/10.1134/s003602442101026x","is_oa":false,"landing_page_url":"https://doi.org/10.1134/s003602442101026x","pdf_url":null,"source":{"id":"https://openalex.org/S15526297","display_name":"Russian Journal of Physical Chemistry A","issn_l":"0036-0244","issn":["0036-0244","1531-863X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320267","host_organization_name":"Pleiades Publishing","host_organization_lineage":["https://openalex.org/P4310320267","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Pleiades Publishing","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Russian Journal of Physical Chemistry A","raw_type":"journal-article"},"volume":null,"type":"article","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/A5039082016","display_name":"Masoome Sheikhi","orcid":"https://orcid.org/0000-0002-7630-0849","observed_orcids":["https://orcid.org/0000-0002-7630-0849"]},"institutions":[{"id":"https://openalex.org/I110525433","display_name":"Islamic Azad University, Tehran","ror":"https://ror.org/01kzn7k21","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433"]},{"id":"https://openalex.org/I4210117791","display_name":"Islamic Azad University of Gorgan","ror":"https://ror.org/02865ms07","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433","https://openalex.org/I4210117791"]}],"countries":["IR"],"is_corresponding":true,"raw_author_name":"Masoome Sheikhi","raw_affiliation_strings":["Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran","institution_ids":["https://openalex.org/I110525433","https://openalex.org/I4210117791"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031306881","display_name":"Siyamak Sh\u0430h\u0430b","orcid":"https://orcid.org/0000-0002-9019-6304","observed_orcids":["https://orcid.org/0000-0002-9019-6304"]},"institutions":[{"id":"https://openalex.org/I151823869","display_name":"National Academy of Sciences of Belarus","ror":"https://ror.org/02j8pe645","country_code":"BY","type":"government","lineage":["https://openalex.org/I151823869"]},{"id":"https://openalex.org/I291386647","display_name":"Belarusian State University","ror":"https://ror.org/021036w13","country_code":"BY","type":"education","lineage":["https://openalex.org/I291386647"]},{"id":"https://openalex.org/I4210123622","display_name":"Institute of Chemistry of New Materials of the National Academy of Sciences of Belarus","ror":"https://ror.org/02sd7jn56","country_code":"BY","type":"facility","lineage":["https://openalex.org/I151823869","https://openalex.org/I4210123622"]}],"countries":["BY"],"is_corresponding":true,"raw_author_name":"Siyamak Shahab","raw_affiliation_strings":["Belarusian State University, ISEI BSU, Minsk, Belarus","Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 220141, Minsk, Belarus","Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 220072, Minsk, Belarus"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Belarusian State University, ISEI BSU, Minsk, Belarus","institution_ids":["https://openalex.org/I291386647"]},{"raw_affiliation_string":"Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 220141, Minsk, Belarus","institution_ids":["https://openalex.org/I151823869","https://openalex.org/I4210123622"]},{"raw_affiliation_string":"Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 220072, Minsk, Belarus","institution_ids":["https://openalex.org/I151823869"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042708929","display_name":"Shamsa Sharifi","orcid":"https://orcid.org/0000-0002-7483-6420","observed_orcids":["https://orcid.org/0000-0002-7483-6420"]},"institutions":[{"id":"https://openalex.org/I110525433","display_name":"Islamic Azad University, Tehran","ror":"https://ror.org/01kzn7k21","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Shamsa Sharifi","raw_affiliation_strings":["Department of Chemistry, Robat Karim Branch, Islamic Azad University, Robat Karim, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Robat Karim Branch, Islamic Azad University, Robat Karim, Iran","institution_ids":["https://openalex.org/I110525433"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5111562671","display_name":"Evgeny I. Kvasyuk","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I291386647","display_name":"Belarusian State University","ror":"https://ror.org/021036w13","country_code":"BY","type":"education","lineage":["https://openalex.org/I291386647"]}],"countries":["BY"],"is_corresponding":false,"raw_author_name":"Evgeny Kvasyuk","raw_affiliation_strings":["Belarusian State University, ISEI BSU, Minsk, Belarus"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Belarusian State University, ISEI BSU, Minsk, Belarus","institution_ids":["https://openalex.org/I291386647"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013729240","display_name":"Mehrnoosh Khaleghian","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I4210159652","display_name":"Islamic Azad University Islamshahr Branch","ror":"https://ror.org/04zdgqb89","country_code":"IR","type":"education","lineage":["https://openalex.org/I110525433","https://openalex.org/I4210159652"]}],"countries":["IR"],"is_corresponding":false,"raw_author_name":"Mehrnoosh Khaleghian","raw_affiliation_strings":["Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran","institution_ids":["https://openalex.org/I4210159652"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5031306881","https://openalex.org/A5039082016"],"corresponding_institution_ids":["https://openalex.org/I110525433","https://openalex.org/I151823869","https://openalex.org/I291386647","https://openalex.org/I4210117791","https://openalex.org/I4210123622"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.02950111,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"95","issue":"1","first_page":"127","last_page":"138"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5806000232696533,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.5806000232696533,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.1526000052690506,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T11129","display_name":"Photochemistry and Electron Transfer Studies","score":0.06809999793767929,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/fludarabine","display_name":"fludarabine","score":0.984000027179718},{"id":"https://openalex.org/keywords/anticancer-agents","display_name":"anticancer agents","score":0.5899999737739563},{"id":"https://openalex.org/keywords/electronic-spectra","display_name":"electronic spectra","score":0.6570000052452087},{"id":"https://openalex.org/keywords/natural-charges","display_name":"natural charges","score":0.5860000252723694},{"id":"https://openalex.org/keywords/chemical-shift-tensor","display_name":"chemical shift tensor","score":0.9599999785423279},{"id":"https://openalex.org/keywords/donor-acceptor-interactions","display_name":"donor-acceptor interactions","score":0.75},{"id":"https://openalex.org/keywords/charge-transfer","display_name":"charge transfer","score":0.734000027179718},{"id":"https://openalex.org/keywords/water-as-solvent","display_name":"water as solvent","score":0.37599998712539673}],"concepts":[{"id":"https://openalex.org/C130188946","wikidata":"https://www.wikidata.org/wiki/Q4391470","display_name":"Natural bond orbital","level":3,"score":0.9101084470748901},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.7863335609436035},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7196024656295776},{"id":"https://openalex.org/C95269574","wikidata":"https://www.wikidata.org/wiki/Q1108736","display_name":"Antibonding molecular orbital","level":4,"score":0.6288793683052063},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6237019300460815},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.6125036478042603},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.5611403584480286},{"id":"https://openalex.org/C63385615","wikidata":"https://www.wikidata.org/wiki/Q2869600","display_name":"Atoms in molecules","level":3,"score":0.5516121983528137},{"id":"https://openalex.org/C2780591741","wikidata":"https://www.wikidata.org/wiki/Q899405","display_name":"Hydroxymethyl","level":2,"score":0.5002126693725586},{"id":"https://openalex.org/C189394030","wikidata":"https://www.wikidata.org/wiki/Q53860","display_name":"Atomic orbital","level":3,"score":0.3639126420021057},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.2528318464756012},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.18582192063331604},{"id":"https://openalex.org/C147120987","wikidata":"https://www.wikidata.org/wiki/Q2225","display_name":"Electron","level":2,"score":0.15643534064292908},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1134/s003602442101026x","doi":"https://doi.org/10.1134/s003602442101026x","is_oa":false,"landing_page_url":"https://doi.org/10.1134/s003602442101026x","pdf_url":null,"source":{"id":"https://openalex.org/S15526297","display_name":"Russian Journal of Physical Chemistry A","issn_l":"0036-0244","issn":["0036-0244","1531-863X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-d","norway-1","poland-20","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320267","host_organization_name":"Pleiades Publishing","host_organization_lineage":["https://openalex.org/P4310320267","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Pleiades Publishing","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Russian Journal of Physical Chemistry A","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1588868026","https://openalex.org/W2000812551","https://openalex.org/W2071922898","https://openalex.org/W2326175431","https://openalex.org/W2344643223","https://openalex.org/W2587815398","https://openalex.org/W2604406482","https://openalex.org/W2623109298","https://openalex.org/W2765532560","https://openalex.org/W2779143560","https://openalex.org/W2781833802","https://openalex.org/W2811199535","https://openalex.org/W2814500900","https://openalex.org/W2889790306","https://openalex.org/W2946705953","https://openalex.org/W4231355956","https://openalex.org/W4248039370"],"related_works":["https://openalex.org/W4403872127","https://openalex.org/W4390944563","https://openalex.org/W4376865164","https://openalex.org/W2069870527","https://openalex.org/W3127321139","https://openalex.org/W4388907093","https://openalex.org/W2990162124","https://openalex.org/W1976013106","https://openalex.org/W2985534428","https://openalex.org/W2901335447"],"abstract_inverted_index":{"Abstract":[0],"In":[1],"this":[2],"research,":[3],"the":[4,18,35,42,61,72,78,94,104,110,123,127,130,136],"density":[5,56],"functional":[6,57],"theory":[7,33,58],"(DFT)":[8],"calculations":[9],"were":[10,51],"carried":[11],"out":[12],"for":[13,60],"investigation":[14],"non-bonded":[15,68],"interaction":[16,65,69,100],"between":[17,135],"anticancer":[19],"drug":[20,44,74,145],"Fludarabine":[21],"(Fludara)":[22],"with":[23,75],"sugar":[24],"molecule":[25,112],"(2S,3R,4S,5S)-2-(hydroxymethyl)-3,5-dimethyloxolane-3,4-diol":[26],"(OXO)":[27],"by":[28,53],"using":[29],"B3LYP/6-311+G*":[30],"level":[31],"of":[32,41,63,71],"in":[34,48,96,142],"solvent":[36,49],"water.":[37],"The":[38,67,91],"electronic":[39,79],"spectra":[40],"Fludara":[43,73,111],"and":[45,83,113,120,146],"Fludara/OXO":[46,124],"complex":[47],"water":[50],"calculated":[52],"time":[54],"dependent":[55],"(TD-DFT)":[59],"study":[62],"intermolecular":[64],"effect.":[66],"effects":[70],"OXO":[76,114],"on":[77],"properties,":[80],"natural":[81,105],"charges":[82],"chemical":[84],"shift":[85],"tensors":[86],"have":[87],"been":[88],"also":[89],"detected.":[90],"results":[92],"display":[93],"change":[95],"title":[97],"parameters":[98],"after":[99],"process.":[101],"According":[102],"to":[103],"bond":[106],"orbital":[107],"(NBO)":[108],"results,":[109],"play":[115],"as":[116],"both":[117],"electron":[118],"donor":[119],"acceptor":[121],"at":[122],"complex.":[125],"On":[126],"other":[128],"hand,":[129],"charge":[131],"transfer":[132],"is":[133],"occurred":[134],"bonding,":[137],"antibonding":[138],"or":[139],"nonbonding":[140],"orbitals":[141],"two":[143],"molecules":[144],"OXO.":[147]},"counts_by_year":[],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2021-03-01T00:00:00"}