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Modeling analysis of potential target of dolastatin 16 by computational virtual screening
Liang T.-T.2; Zhao Q.3; He S.5; Mu F.-Z.4; Deng W.2; Han B.-N.1
2018
Source PublicationChemical and Pharmaceutical Bulletin
ISSN13475223 00092363
Volume66Issue:6Pages:602-607
Abstract

Dolastatin 16 is a cyclic depsipeptide isolated from the marine invertebrates and cyanobacterium Lyngbya majuscula, however, its bioactivity has been a historical question. In this study, peptidyl–prolyl cis–trans isomerase FKBP1A (FKBP12) was predicted as a potential target of dolastatin 16 via PharmMapper as well as verified using chemical–protein interactome (CPI) and molecular docking. FKBP1A has been previously identified as a target for the natural polyketide FK506 (tacrolimus), an immune suppressor inhibiting the rejection of organ transplantation in clinical use. The comparison study via the reverse pharmacophore screening and molecular docking of dolastatin 16 and FK506 indicated the good consistency of analysis with the computational approach. As the results, the lowest binding energy of dolastatin 16–FKBP1A complex was −7.4kcal/mol and FK506–FKBP1A complex was −8.7kcal/mol. The ligand dolastatin 16 formed three hydrogen bonds vs. four of FK506, as well as seven hydrophobic interactions vs. six of FK506 within the active site residues. These functional residues are highly repetitive and consistent with previously reported active site of model of FK506–FKBP1A complex, and the pharmacophore model was shown feasibly matching with the molecular feature of dolastatin 16.

KeywordDolastatin 16 Fkbp1a Molecular Docking Pharmmapper
DOI10.1248/cpb.c17-00966
URLView the original
Indexed BySCI
Language英语
WOS Research AreaPharmacology & Pharmacy ; Chemistry
WOS SubjectChemistry, Medicinal ; Chemistry, Multidisciplinary ; Pharmacology & Pharmacy
WOS IDWOS:000434002900003
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Cited Times [WOS]:3   [WOS Record]     [Related Records in WOS]
Document TypeJournal article
CollectionFaculty of Health Sciences
Affiliation1.Zhejiang Sci-Tech University
2.Shanghai Institute of Technology
3.Universidade de Macau
4.University of Wisconsin Madison
5.Ningbo University
Recommended Citation
GB/T 7714
Liang T.-T.,Zhao Q.,He S.,et al. Modeling analysis of potential target of dolastatin 16 by computational virtual screening[J]. Chemical and Pharmaceutical Bulletin,2018,66(6):602-607.
APA Liang T.-T.,Zhao Q.,He S.,Mu F.-Z.,Deng W.,&Han B.-N..(2018).Modeling analysis of potential target of dolastatin 16 by computational virtual screening.Chemical and Pharmaceutical Bulletin,66(6),602-607.
MLA Liang T.-T.,et al."Modeling analysis of potential target of dolastatin 16 by computational virtual screening".Chemical and Pharmaceutical Bulletin 66.6(2018):602-607.
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