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Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of γ-glutamytranspeptidase activity
Zahid Nasim, Sayed1; Sarfaraz, Sehrish2; Jan, Faheem3,4; Yar, Muhammad2; Ur Rehaman, Attiq2
2023-10-15
Online publication date2023-05
Source PublicationSPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY   Impact Factor & Quartile
ISSN1386-1425
Volume299
page numbers9
Abstractγ-Glutamytranspeptidase (GGT) is an important tumor biomarker that widely appears in the tumor cells. Therefore, accurate imaging and detection of GGT activity in live cells, serum and pathological cells grasp great importance for the diagnosis, management, and treatment of cancer. Herein, 2-(2-hydroxyl-phenyl)-6-chloro-4-(3H)-quinazolinone (HPQ) is considered as the fluorophore probe for the detection of GGT activity, which is known for the typical mechanism of excited-state intramolecular proton transfer (ESIPT). All the simulations adopted to evaluate the sensing mechanism were carried out via DFT and TDDFT calculations at CAM-B3LYP/TZVP level of theory. The emission properties of HPQ and HPQ-TD are thoroughly studied to understand the photoinduced electron transfer (PET) and excited state intramolecular proton transfer (ESIPT) process. The results reveal that the fluorescence quenching of HPQ (enol form) is assigned to the PET process, whereas the large Stokes shift in fluorescence emission of HPQ (keto form) is related with ESIPT mechanism. The obtained results are further cross validated by frontier molecular orbital (FMO) analysis, geometric analysis, and potential energy curve (PEC) scanning. Our calculations provide powerful evidence for the ESIPT based sensing mechanism of HPQ (keto-enol form) for GGT activity. © 2023 Elsevier B.V.
KeywordComputation theory Diagnosis Excited states Fluorescence imaging Fluorescence quenching Molecular orbitals Potential energy Probes Proton transfer Tumors Excited state intramolecular proton transfer mechanism Excited-state intramolecular proton transfer Fluorescent detection Fluorescent probes Fluorophore HPQ Potential energy curve scanning Potential energy curves Proton-transfer mechanism Sensing mechanism Γ-glutamytranspeptidase (GGT)
PublisherElsevier B.V.
DOI10.1016/j.saa.2023.122814
Indexed ByEI ; SCIE
Language英语
WOS Research AreaSpectroscopy
WOS SubjectSpectroscopy
WOS IDWOS:001053801700001
EI Accession Number20232114115737
EI KeywordsFluorophores
EI Classification Number461.2 Biological Materials and Tissue Engineering ; 461.6 Medicine and Pharmacology ; 537.1 Heat Treatment Processes ; 721.1 Computer Theory, Includes Formal Logic, Automata Theory, Switching Theory, Programming Theory ; 741.1 Light/Optics ; 746 Imaging Techniques ; 801.4 Physical Chemistry ; 931.3 Atomic and Molecular Physics ; 931.4 Quantum Theory ; Quantum Mechanics ; 932.1 High Energy Physics
Original Document TypeJournal article (JA)
Citation statistics
Cited Times:3[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttps://ir.lzu.edu.cn/handle/262010/529669
Collection兰州大学
化学化工学院
Corresponding AuthorJan, Faheem; Yar, Muhammad
Affiliation
1.State Key Laboratory of Applied Organic Chemistry, College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou; 730000, China;
2.Department of Chemistry, COMSATS University, Abbottabad Campus, Abbottabad; 22060, Pakistan;
3.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Liaoning, Shenyang; 110016, China;
4.School of Materials Science and Engineering, University of Science and Technology of China, Liaoning, Shenyang; 110016, China
First Author AffilicationCollege of Chemistry and Chemical Engineering
Recommended Citation
GB/T 7714
Zahid Nasim, Sayed,Sarfaraz, Sehrish,Jan, Faheem,et al. Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of γ-glutamytranspeptidase activity[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2023,299.
APA Zahid Nasim, Sayed,Sarfaraz, Sehrish,Jan, Faheem,Yar, Muhammad,&Ur Rehaman, Attiq.(2023).Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of γ-glutamytranspeptidase activity.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,299.
MLA Zahid Nasim, Sayed,et al."Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of γ-glutamytranspeptidase activity".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 299(2023).
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