Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of ?-glutamytranspeptidase activity

doi:10.1016/j.saa.2023.122814

IMR OpenIR

	Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of ?-glutamytranspeptidase activity
	Nasim, Sayed Zahid 1; Sarfaraz, Sehrish 2; Jan, Faheem 3,4; Yar, Muhammad 2; Rehaman, Attiq Ur 2
通讯作者	Jan, Faheem(faheem19b@imr.ac.cn) ; Yar, Muhammad(myarchem@gmail.com)
	2023-10-15
发表期刊	SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
ISSN	1386-1425
卷号	299 页码:9
摘要	?-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 re-sults 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.
关键词	& gamma ESIPT mechanism Potential energy curve (PEC) scanning Fluorescent probe Fluorophore HPQ -Glutamytranspeptidase (GGT)
DOI	10.1016/j.saa.2023.122814
收录类别	SCI
语种	英语
WOS研究方向	Spectroscopy
WOS类目	Spectroscopy
WOS记录号	WOS:001053801700001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：8[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/179087
专题	中国科学院金属研究所
通讯作者	Jan, Faheem; Yar, Muhammad
作者单位	1.Lanzhou Univ, Coll Chem & Chem Engn, State Key Lab Appl Organ Chem, Lanzhou 730000, Peoples R China 2.COMSATS Univ, Dept Chem, Abbottabad Campus, Abbottabad 22060, Pakistan 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 4.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Liaoning, Peoples R China
推荐引用方式 GB/T 7714	Nasim, Sayed Zahid,Sarfaraz, Sehrish,Jan, Faheem,et al. Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of ?-glutamytranspeptidase activity[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2023,299:9.
APA	Nasim, Sayed Zahid,Sarfaraz, Sehrish,Jan, Faheem,Yar, Muhammad,&Rehaman, Attiq Ur.(2023).Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of ?-glutamytranspeptidase activity.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,299,9.
MLA	Nasim, Sayed Zahid,et al."Computational insights of excited state intramolecular proton transfer (ESIPT) based fluorescent detection and imaging of ?-glutamytranspeptidase activity".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 299(2023):9.