Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs – An Ab Initio Fragment Molecular Orbital Study
Publication Date
November 10, 2016
Authors
Sundaram Arulmozhiraja, Naoya Matsuo, Erika Ishitsubo, Seiji Okazaki, et al
Volume
11
Issue
11
Pages
e0166275
DOI
https://dx.plos.org/10.1371/journal.pone.0166275
Publisher URL
http://journals.plos.org/plosone/article?id=10.1371%2Fjournal.pone.0166275
Scopus
84994469297
Mendeley
http://www.mendeley.com/research/comparative-binding-analysis-dipeptidyl-peptidase-iv-dpp4-antidiabetic-drugs-ab-initio-fragment-mole
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Mendeley | Further Information

{"title"=>"Comparative Binding Analysis of Dipeptidyl Peptidase IV (DPP-4) with Antidiabetic Drugs -An Ab Initio Fragment Molecular Orbital Study", "type"=>"journal", "authors"=>[{"first_name"=>"Sundaram", "last_name"=>"Arulmozhiraja", "scopus_author_id"=>"57196447793"}, {"first_name"=>"Naoya", "last_name"=>"Matsuo", "scopus_author_id"=>"57191676115"}, {"first_name"=>"Erika", "last_name"=>"Ishitsubo", "scopus_author_id"=>"55759596600"}, {"first_name"=>"Seiji", "last_name"=>"Okazaki", "scopus_author_id"=>"16048269000"}, {"first_name"=>"Hitoshi", "last_name"=>"Shimano", "scopus_author_id"=>"57197861000"}, {"first_name"=>"Hiroaki", "last_name"=>"Tokiwa", "scopus_author_id"=>"7006987858"}], "year"=>2016, "source"=>"PLoS ONE", "identifiers"=>{"pmid"=>"27832184", "doi"=>"10.1371/journal.pone.0166275", "sgr"=>"84994469297", "isbn"=>"1932-6203", "scopus"=>"2-s2.0-84994469297", "issn"=>"19326203", "pui"=>"613147250"}, "id"=>"9cee2bcb-457a-32d3-92cb-c56eaa97b235", "abstract"=>"Dipeptidyl peptidase IV (DPP-4) enzyme is responsible for the degradation of incretins that stimulates insulin secretion and hence inhibition of DPP-4 becomes an established approach for the treatment of type 2 diabetics. We studied the interaction between DPP-4 and its inhibitor drugs (sitagliptin 1, linagliptin 2, alogliptin 3, and teneligliptin 4) quantitatively by using fragment molecular orbital calculations at the RI-MP2/cc-pVDZ level to analyze the inhibitory activities of the drugs. Apart from having common interactions with key residues, inhibitors encompassing the DPP-4 active site extensively interact widely with the hydrophobic pocket by their hydrophobic inhibitor moieties. The cumulative hydrophobic interaction becomes stronger for these inhibitors and hence linagliptin and teneligliptin have larger interaction energies, and consequently higher inhibitory activities, than their alogliptin and sitagliptin counterparts. Though effective interaction for both 2 and 3 is at [Formula: see text] subsite, 2 has a stronger binding to this subsite interacting with Trp629 and Tyr547 than 3 does. The presence of triazolopiperazine and piperazine moiety in 1 and 4, respectively, provides the interaction to the S2 extensive subsite; however, the latter's superior inhibitory activity is not only due to a relatively tighter binding to the S2 extensive subsite, but also due to the interactions to the S1 subsite. The calculated hydrophobic interfragment interaction energies correlate well with the experimental binding affinities (KD) and inhibitory activities (IC50) of the DPP-4 inhibitors.", "link"=>"http://www.mendeley.com/research/comparative-binding-analysis-dipeptidyl-peptidase-iv-dpp4-antidiabetic-drugs-ab-initio-fragment-mole", "reader_count"=>13, "reader_count_by_academic_status"=>{"Researcher"=>3, "Student > Ph. D. Student"=>2, "Student > Master"=>3, "Student > Bachelor"=>3, "Lecturer > Senior Lecturer"=>1, "Student > Postgraduate"=>1}, "reader_count_by_user_role"=>{"Researcher"=>3, "Student > Ph. D. Student"=>2, "Student > Master"=>3, "Student > Bachelor"=>3, "Lecturer > Senior Lecturer"=>1, "Student > Postgraduate"=>1}, "reader_count_by_subject_area"=>{"Unspecified"=>1, "Biochemistry, Genetics and Molecular Biology"=>3, "Agricultural and Biological Sciences"=>1, "Medicine and Dentistry"=>3, "Business, Management and Accounting"=>1, "Chemistry"=>3, "Computer Science"=>1}, "reader_count_by_subdiscipline"=>{"Medicine and Dentistry"=>{"Medicine and Dentistry"=>3}, "Chemistry"=>{"Chemistry"=>3}, "Agricultural and Biological Sciences"=>{"Agricultural and Biological Sciences"=>1}, "Computer Science"=>{"Computer Science"=>1}, "Business, Management and Accounting"=>{"Business, Management and Accounting"=>1}, "Biochemistry, Genetics and Molecular Biology"=>{"Biochemistry, Genetics and Molecular Biology"=>3}, "Unspecified"=>{"Unspecified"=>1}}, "group_count"=>1}

Scopus | Further Information

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