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Article ; Online: Predicting the catalytic activities of transition metal (Cr, Fe, Co, Ni) complexes towards ethylene polymerization by machine learning.

Meraz, Md Mostakim / Yang, Wenhong / Yang, Weisheng / Sun, Wen-Hua

2023 Volume 45, Issue 11, Page(s) 798–803

Abstract: The study aims to execute machine learning (ML) method for building an intelligent prediction system for catalytic activities of a relatively big dataset of 1056 transition metal complex precatalysts in ethylene polymerization. Among 14 different ... ...

Abstract	The study aims to execute machine learning (ML) method for building an intelligent prediction system for catalytic activities of a relatively big dataset of 1056 transition metal complex precatalysts in ethylene polymerization. Among 14 different algorithms, the CatBoost ensemble model provides the best prediction with the correlation coefficient (R
Language	English
Publishing date	2023-12-21
Publishing country	United States
Document type	Journal Article
ZDB-ID	1479181-X
ISSN	1096-987X ; 0192-8651
ISSN (online)	1096-987X
ISSN	0192-8651
DOI	10.1002/jcc.27291
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Article ; Online: General Characteristics and Promotion Properties of Circular PLOD2 in Patients with Glioma.

Wu, Hui / Cheng, Lilin / Sun, Wenhua / Zhou, Youxin

World neurosurgery

2022

Abstract: Background: Circular RNAs are closed endogenous RNAs that are involved in the progression of diverse tumors. Even with the most advanced combined treatments, patients with glioblastoma multiforme have a median survival time of <15 months. This study ... ...

Abstract	Background: Circular RNAs are closed endogenous RNAs that are involved in the progression of diverse tumors. Even with the most advanced combined treatments, patients with glioblastoma multiforme have a median survival time of <15 months. This study aimed to investigate the roles of circular PLOD2 (circPLOD2) in glioma tumorigenesis and tumor development and to clarify its tumor-promoting effects by bioinformatics analysis and molecular experiments. Methods: To determine the characteristics of circPLOD2 expression, quantitative real-time polymerase chain reaction was conducted. Stable knockdown of circPLOD2 was implemented for functional assays. Cell Counting Kit-8 and colony formation assays were used to measure cell proliferation. Transwell assays and tube formation assays were used to evaluate cell invasion and angiogenesis abilities, respectively. An intracranial xenograft model was established to determine the function of circPLOD2 in vivo. Further biochemical and Western blot analyses were conducted to evaluate proteins associated with circPLOD2. Results: circPLOD2 was upregulated in glioma tissues and cells. High expression of circPLOD2 was significantly associated with tumor size, World Health Organization grade, and molecular characteristics of glioma. circPLOD2 deregulation affected glioblastoma multiforme cell proliferation, invasion, and angiogenesis. Knockdown of circPLOD2 inhibited tumorigenesis in vivo. Further biochemical analysis showed that circPLOD2 was involved in oncogenic pathways and correlated with the expression of proteins related to proliferation, invasion, and angiogenesis. Conclusions: Our data indicate that circPLOD2 promotes glioma tumorigenesis and tumor development in vitro and in vivo and that suppressing circPLOD2 could be a novel therapeutic strategy for glioma.
Language	English
Publishing date	2022-10-28
Publishing country	United States
Document type	Journal Article
ZDB-ID	2534351-8
ISSN	1878-8769 ; 1878-8750
ISSN (online)	1878-8769
ISSN	1878-8750
DOI	10.1016/j.wneu.2022.10.079
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Article ; Online: Unusual Effect of α-olefins as Chain Transfer Agents in Ethylene Polymerization over the Catalyst with Nonsymmetrical Bis(imino)pyridine Complex of Fe(II) and Modified Methylalumoxane (MMAO) Cocatalyst.

Semikolenova, Nina V / Matsko, Mikhail A / Zakharov, Vladimir A / Sun, Wen-Hua

International journal of molecular sciences

2022 Volume 23, Issue 22

Abstract: Ethylene polymerization with bis(imino)pyridlyiron precatalysts generally produces linear polyethylene (PE) even with the presence of α-olefins because α-olefins are not incorporated into polymeric products. Interestingly, α-olefins, such as hexene-1 or ... ...

Abstract	Ethylene polymerization with bis(imino)pyridlyiron precatalysts generally produces linear polyethylene (PE) even with the presence of α-olefins because α-olefins are not incorporated into polymeric products. Interestingly, α-olefins, such as hexene-1 or butene-1, have been found to act as effective chain transfer agents in the ethylene polymerization promoted by nonsymmetrical bis(imino)pyridyliron complexes with modified methylalumoxane (MMAO), resulting in higher catalytic activities with higher amounts of polymers with lower molecular weights, and, more importantly, narrower molecular weight distributions of the resultant polyethylenes (PE). This phenomenon confirms the assistance of α-olefins in the chain-termination reaction of iron-initiated polymerization and regeneration of the active species for further polymerization. Besides higher activities of the catalytic system, the formation of linear PE with trans-vinylene terminal groups and lower molecular weights are explained. The observation will provide a new pathway for enhancing catalytic activity and improving the quality of polyethylenes obtained by regulation of molecular weights and molecular weight distribution.
MeSH term(s)	Polymerization ; Ethylenes ; Alkenes ; Pyridines ; Polyethylene ; Polymers ; Ferrous Compounds
Chemical Substances	ethylene (91GW059KN7) ; Ethylenes ; Alkenes ; Pyridines ; Polyethylene (9002-88-4) ; Polymers ; Ferrous Compounds
Language	English
Publishing date	2022-11-19
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2019364-6
ISSN	1422-0067 ; 1422-0067 ; 1661-6596
ISSN (online)	1422-0067
ISSN	1422-0067 ; 1661-6596
DOI	10.3390/ijms232214384
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Article ; Online: Enhancing isoprene polymerization with high activity and adjustable monomer enchainment using cyclooctyl-fused iminopyridine iron precatalysts.

Yousuf, Nighat / Ma, Yanping / Mahmood, Qaiser / Zhang, Wenjuan / Wang, Yizhou / Saeed, Hassan / Sun, Wen-Hua

Dalton transactions (Cambridge, England : 2003)

2024 Volume 53, Issue 2, Page(s) 753–764

Abstract: In this study, a series of structurally rigid cyclooctyl-fused iminopyridine iron complexes, [ ... ...

Abstract	In this study, a series of structurally rigid cyclooctyl-fused iminopyridine iron complexes, [L
Language	English
Publishing date	2024-01-02
Publishing country	England
Document type	Journal Article
ZDB-ID	1472887-4
ISSN	1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
ISSN (online)	1477-9234 ; 1364-5447
ISSN	0300-9246 ; 1477-9226
DOI	10.1039/d3dt03674j
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Article ; Online: Effects of frailty on postoperative clinical outcomes of aneurysmal subarachnoid hemorrhage: results from the National Inpatient Sample database.

Guo, Yubin / Wu, Hui / Sun, Wenhua / Hu, Xiang / Dai, Jiong

BMC geriatrics

2022 Volume 22, Issue 1, Page(s) 460

Abstract: Background: This study aimed to investigate the potential effect of preoperative frailty on postoperative clinical outcomes of patients with aneurysmal subarachnoid hemorrhage (aSAH).: Methods: Data of patients aged 18 years and older who were ... ...

Abstract	Background: This study aimed to investigate the potential effect of preoperative frailty on postoperative clinical outcomes of patients with aneurysmal subarachnoid hemorrhage (aSAH). Methods: Data of patients aged 18 years and older who were diagnosed with subarachnoid hemorrhage or intracerebral hemorrhage, underwent aneurysm repair surgical intervention from 2005 to 2014. A retrospective database analysis was performed based on U.S. National Inpatient Sample (NIS) from 2005 to 2014. Frailty was determined using the Johns Hopkins Adjusted Clinical Groups (ACG) frailty-defining diagnoses indicator. Patients were stratified into frail and non-frail groups and the study endpoints were incidence of postoperative complications and related adverse clinical outcomes. Results: Among 20,527 included aSAH patients, 2303 (11.2%) were frail and 18,224 (88.8%) were non-frail. Significant differences were found between frailty and non-frailty groups in the four clinical outcomes (all p < 0.05). Multivariate analysis showed that frailty was associated with significant higher risks of discharge to institutional care (aOR: 2.50, 95%CI: 2.10-2.97), tracheostomy or gastrostomy tube replacement (aOR: 4.41, 95%CI: 3.81-5.10) and postoperative complications (aOR: 3.29, 95%CI: 2.55-4.25) but a lower risk of death in hospital (aOR: 0.40, 95%CI: 0.33-0.49) as compared with non-frailty. Stratified analysis showed the impact of frailty on some of the outcomes were greater among patients younger than 65 years than their older counterparts. Conclusions: Frailty is significantly correlated with the increased risk of discharge to institutional care, tracheostomy or gastrostomy tube placement, and postoperative complications but with the reduced risk of in-hospital mortality outcomes after aneurysm repair. Frailty seems to have greater impact among younger adults than older ones. Baseline frailty evaluation could be applied to risk stratification for aSAH patients who were undergoing surgery.
MeSH term(s)	Frailty/complications ; Frailty/diagnosis ; Frailty/epidemiology ; Humans ; Inpatients ; Postoperative Complications/epidemiology ; Retrospective Studies ; Subarachnoid Hemorrhage/diagnosis ; Subarachnoid Hemorrhage/epidemiology ; Subarachnoid Hemorrhage/surgery
Language	English
Publishing date	2022-05-28
Publishing country	England
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2059865-8
ISSN	1471-2318 ; 1471-2318
ISSN (online)	1471-2318
ISSN	1471-2318
DOI	10.1186/s12877-022-03141-0
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Article ; Online: Formation of an instantaneous nick for highly efficient adenylation of oligonucleotides by ligase without subsequent jointing.

Hu, Kunling / Sun, Wenhua / Chen, Hui / Luo, Jian / Song, Ziting / An, Ran / Komiyama, Makoto / Liang, Xingguo

Chemical communications (Cambridge, England)

2024 Volume 60, Issue 21, Page(s) 2942–2945

Abstract: By forming a nick at the adenylation site instantaneously, nucleic acids are efficiently adenylated by T4 DNA ligase. The subsequent ligation is successfully suppressed in terms of rapid conversion of the instantaneous nick to a more stable gap. It is ... ...

Abstract	By forming a nick at the adenylation site instantaneously, nucleic acids are efficiently adenylated by T4 DNA ligase. The subsequent ligation is successfully suppressed in terms of rapid conversion of the instantaneous nick to a more stable gap. It is helpful to understand enzymatic ligation dynamics, and the adenylated products can be used for various practical applications.
MeSH term(s)	Oligonucleotides ; Ligases ; Adenosine Monophosphate ; DNA Ligases
Chemical Substances	Oligonucleotides ; Ligases (EC 6.-) ; Adenosine Monophosphate (415SHH325A) ; DNA Ligases (EC 6.5.1.-)
Language	English
Publishing date	2024-03-07
Publishing country	England
Document type	Journal Article
ZDB-ID	1472881-3
ISSN	1364-548X ; 1359-7345 ; 0009-241X
ISSN (online)	1364-548X
ISSN	1359-7345 ; 0009-241X
DOI	10.1039/d4cc00590b
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Article: Anti-Interference Detection of Vibrio parahaemolyticus from Aquatic Food Based on Target-Cyclized RCA with Dynamic Adapter Followed by LAMP

Zhang, Boying / Sun, Wenhua / Ran, Lingling / Wang, Chenru / Wang, Jing / An, Ran / Liang, Xingguo

Foods. 2022 Jan. 26, v. 11, no. 3

2022

Abstract: Vibrio parahaemolyticus (V. parahaemolyticus) is considered the most concerning pathogen for seafood. Like other pathogens in food samples, its gene detection suffers from a problem of background interference when isothermal detection methods are used. ... ...

Abstract	Vibrio parahaemolyticus (V. parahaemolyticus) is considered the most concerning pathogen for seafood. Like other pathogens in food samples, its gene detection suffers from a problem of background interference when isothermal detection methods are used. The sensitivity and specificity greatly decrease due to large amounts of background genome. Here we describe a novel isothermal detection technology based on target-cyclized rolling circle amplification combined with loop-mediated isothermal amplification (tRCA-lamp). By avoiding unexpected ligation, a short dynamic adapter is employed to increase the sensitivity of target cyclization in the presence of the background genome. At the amplification step, highly specific detection is obtained by linear RCA and simplified LAMP (only two primers are used). Furthermore, visual detection is easily realized with hydroxynaphthol blue (HNB). In the oyster samples, the tRCA-lamp approach can detect V. parahaemolyticus with a detection limit of 22 cfu/g with none necessary to enrich the bacteria and remove the host DNA. This method gets rid of the complicated primer design process and can be extended to the detection of other pathogens in food samples.
Keywords	DNA ; Vibrio parahaemolyticus ; detection limit ; genes ; loop-mediated isothermal amplification ; oysters ; seafoods
Language	English
Dates of publication	2022-0126
Publishing place	Multidisciplinary Digital Publishing Institute
Document type	Article
ZDB-ID	2704223-6
ISSN	2304-8158
ISSN	2304-8158
DOI	10.3390/foods11030352
Database	NAL-Catalogue (AGRICOLA)

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Article: N

Mahmood, Qaiser / Sun, Wen-Hua

Royal Society open science

2018 Volume 5, Issue 7, Page(s) 180367

Abstract: The physical properties and end applications of polyolefin materials are defined by their chain architectures and topologies. These properties can, in part, be controlled by a judicious choice of the steric and electronic properties of the catalyst and, ... ...

Abstract	The physical properties and end applications of polyolefin materials are defined by their chain architectures and topologies. These properties can, in part, be controlled by a judicious choice of the steric and electronic properties of the catalyst and, in particular, the ligand framework. One major achievement in this field is the discovery of thermoplastic polyolefin elastomers that combine the processing and recyclable characteristics of thermoplastics with the flexibility and ductility of elastomers. These polymers are highly sought after as alternative materials to thermoset elastomers. In this perspective, works in the literature related to the development of nickel catalysts as well as their implementations for the synthesis of polyolefin elastomers are summarized in detail. Throughout the perspective, attention has been focused on developing the relationship between catalyst structure and performance, on strategies for the synthesis of polyolefin elastomer using nickel catalysts, on properties of the resultant polyolefin, such as degree of branching and crystallinity, as well as on their effects on mechanical properties. The future perspective regarding the most recent developments in single-step production of polyethylene elastomers will also be presented.
Language	English
Publishing date	2018-07-25
Publishing country	England
Document type	Journal Article ; Review
ZDB-ID	2787755-3
ISSN	2054-5703
ISSN	2054-5703
DOI	10.1098/rsos.180367
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Prediction of catalytic activities of bis(imino)pyridine metal complexes by machine learning.

Yang, Wenhong / Fidelis, Timothy Tizhe / Sun, Wen-Hua

Journal of computational chemistry

2020 Volume 41, Issue 11, Page(s) 1064–1067

Abstract: This work demonstrates the potential of machine learning (ML) method to predict catalytic activity of transition metal complex precatalyst toward ethylene polymerization. For this purpose, 294 complexes and 15 molecular descriptors were selected to build ...

Abstract	This work demonstrates the potential of machine learning (ML) method to predict catalytic activity of transition metal complex precatalyst toward ethylene polymerization. For this purpose, 294 complexes and 15 molecular descriptors were selected to build the artificial neural network (ANN) model. The catalytic activity can be well predicted by the obtained ANN model, which was further validated by external complexes. Boruta algorithm was employed to explicitly decipher the importance of descriptors, illustrating the conjugated bond structure, and bulky substitutions are favorable for catalytic activity. The present work indicates that ML could give useful guidance for the new design of homogenous polyolefin catalyst.
Language	English
Publishing date	2020-02-05
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	1479181-X
ISSN	1096-987X ; 0192-8651
ISSN (online)	1096-987X
ISSN	0192-8651
DOI	10.1002/jcc.26160
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Article ; Online: Effects of Chiral Molecule Modification on Surface Biosorption Behavior.

Wang, Shujing / Sun, Wenhua / Guo, Shuxia / Liu, Xiaoyang / Han, Xiaofeng

Langmuir : the ACS journal of surfaces and colloids

2021 Volume 37, Issue 15, Page(s) 4441–4448

Abstract: Antifouling materials have many important applications in biomedical devices and marine coating. Oligo(ethylene glycol) (OEG) or poly(ethylene glycol) (PEG) exhibit promising antifouling properties and are widely used in biomedical engineering. Chiral ... ...

Abstract	Antifouling materials have many important applications in biomedical devices and marine coating. Oligo(ethylene glycol) (OEG) or poly(ethylene glycol) (PEG) exhibit promising antifouling properties and are widely used in biomedical engineering. Chiral selection is an important phenomenon in biological processes. Because of the influence of steric hindrance, the modification of chiral molecules with different chirality at interfaces will affect the intermolecular interaction at the interfaces and lead to different structures of interfacial molecules. The difference of surface structures such as surface hydration structure would impact the adsorption of biomolecules on the surface, thus causing different varieties of cell adhesion and cell growth. In this study, the influence on surface hydration and surface cell adhesion of OEG self-assembled monolayers (SAMs) modified with cysteine showing different chirality are explored. The water structure at the interfaces of OEG/water in different conditions was probed with sum frequency generation vibrational spectroscopy (SFG-VS). The results show that the interfacial water structure can change significantly with either d-cysteine or l-cysteine modification on OEG. Water molecules are more ordered at the OEG/water interface under the d-cysteine modification on OEG SAMs, which improves the protein adsorption resistance of the surface. In contrast, l-cysteine modification would make the water less ordered at the OEG/protein solution interface and enhance the protein adsorption. Additionally, optical micrographs indicate that l-cysteine can significantly promote the OEG SAMs cell adhesion and growth, while d-cysteine exhibits an inhibitory effect, which is consistent with the results of SFG-VS experiments.
Language	English
Publishing date	2021-04-08
Publishing country	United States
Document type	Journal Article ; Research Support, Non-U.S. Gov't
ZDB-ID	2005937-1
ISSN	1520-5827 ; 0743-7463
ISSN (online)	1520-5827
ISSN	0743-7463
DOI	10.1021/acs.langmuir.0c03551
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