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Article ; Online: Combinatorial High-Throughput Screening of Complex Polymeric Enzyme Immobilization Supports.

Sánchez-Morán, Héctor / Kaar, Joel L / Schwartz, Daniel K

Journal of the American Chemical Society

2024 Volume 146, Issue 13, Page(s) 9112–9123

Abstract: Recent advances have demonstrated the promise of complex multicomponent polymeric supports to enable supra-biological enzyme performance. However, the discovery of such supports has been limited by time-consuming, low-throughput synthesis and screening. ... ...

Abstract	Recent advances have demonstrated the promise of complex multicomponent polymeric supports to enable supra-biological enzyme performance. However, the discovery of such supports has been limited by time-consuming, low-throughput synthesis and screening. Here, we describe a novel combinatorial and high-throughput platform that enables rapid screening of complex and heterogeneous copolymer brushes as enzyme immobilization supports, named combinatorial high-throughput enzyme support screening (CHESS). Using a 384-well plate format, we synthesized arrays of three-component polymer brushes in the microwells using photoactivated surface-initiated polymerization and immobilized enzymes in situ. The utility of CHESS to identify optimal immobilization supports under thermally and chemically denaturing conditions was demonstrated using
MeSH term(s)	Enzymes, Immobilized/chemistry ; High-Throughput Screening Assays ; Polymers/chemistry
Chemical Substances	Enzymes, Immobilized ; Polymers
Language	English
Publishing date	2024-03-19
Publishing country	United States
Document type	Journal Article
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/jacs.3c14273
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Article ; Online: Supra-biological performance of immobilized enzymes enabled by chaperone-like specific non-covalent interactions.

Sánchez-Morán, Héctor / Kaar, Joel L / Schwartz, Daniel K

Nature communications

2024 Volume 15, Issue 1, Page(s) 2299

Abstract: Designing complex synthetic materials for enzyme immobilization could unlock the utility of biocatalysis in extreme environments. Inspired by biology, we investigate the use of random copolymer brushes as dynamic immobilization supports that enable supra- ...

Abstract	Designing complex synthetic materials for enzyme immobilization could unlock the utility of biocatalysis in extreme environments. Inspired by biology, we investigate the use of random copolymer brushes as dynamic immobilization supports that enable supra-biological catalytic performance of immobilized enzymes. This is demonstrated by immobilizing Bacillus subtilis Lipase A on brushes doped with aromatic moieties, which can interact with the lipase through multiple non-covalent interactions. Incorporation of aromatic groups leads to a 50 °C increase in the optimal temperature of lipase, as well as a 50-fold enhancement in enzyme activity. Single-molecule FRET studies reveal that these supports act as biomimetic chaperones by promoting enzyme refolding and stabilizing the enzyme's folded and catalytically active state. This effect is diminished when aromatic residues are mutated out, suggesting the importance of π-stacking and π-cation interactions for stabilization. Our results underscore how unexplored enzyme-support interactions may enable uncharted opportunities for using enzymes in industrial biotransformations.
MeSH term(s)	Enzymes, Immobilized/chemistry ; Enzyme Stability ; Bacillus subtilis/metabolism ; Lipase/metabolism ; Temperature ; Biocatalysis ; Molecular Chaperones/metabolism
Chemical Substances	Enzymes, Immobilized ; Lipase (EC 3.1.1.3) ; Molecular Chaperones
Language	English
Publishing date	2024-03-14
Publishing country	England
Document type	Journal Article
ZDB-ID	2553671-0
ISSN	2041-1723 ; 2041-1723
ISSN (online)	2041-1723
ISSN	2041-1723
DOI	10.1038/s41467-024-46719-5
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Unlocking the potential of 1,4-naphthoquinones: A comprehensive review of their anticancer properties.

Angulo-Elizari, Eduardo / Henriquez-Figuereo, Andreina / Morán-Serradilla, Cristina / Plano, Daniel / Sanmartín, Carmen

European journal of medicinal chemistry

2024 Volume 268, Page(s) 116249

Abstract: Cancer encompasses a group of pathologies with common characteristics, high incidence, and prevalence in all countries. Although there are treatments available for this disease, they are not always effective or safe, often failing to achieve the desired ... ...

Abstract	Cancer encompasses a group of pathologies with common characteristics, high incidence, and prevalence in all countries. Although there are treatments available for this disease, they are not always effective or safe, often failing to achieve the desired results. This is why it is necessary to continue the search for new therapies. One of the strategies for obtaining new antitumor drugs is the use of 1,4-naphthoquinone as a scaffold in synthetic or natural products with antitumor activity. This review focuses on compiling studies related to the antitumor activity of 1,4-naphthoquinone and its natural and synthetic derivatives over the last 10 years. The work describes the main natural naphthoquinones with antitumor activity and classifies the synthetic naphthoquinones based on the structural modifications made to the scaffold. Additionally, the formation of metal complexes using naphthoquinones as a ligand is considered. After a thorough review, 197 synthetic compounds with potent biological activity against cancer have been classified according to their chemical structures and their mechanisms of action have been described.
MeSH term(s)	Cell Line, Tumor ; Naphthoquinones/chemistry ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/chemistry ; Biological Products
Chemical Substances	1,4-naphthoquinone (RBF5ZU7R7K) ; Naphthoquinones ; Antineoplastic Agents ; Biological Products
Language	English
Publishing date	2024-02-23
Publishing country	France
Document type	Journal Article ; Review
ZDB-ID	188597-2
ISSN	1768-3254 ; 0009-4374 ; 0223-5234
ISSN (online)	1768-3254
ISSN	0009-4374 ; 0223-5234
DOI	10.1016/j.ejmech.2024.116249
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Article ; Online: Multi-Step Hourly Power Consumption Forecasting in a Healthcare Building with Recurrent Neural Networks and Empirical Mode Decomposition.

Fernández-Martínez, Daniel / Jaramillo-Morán, Miguel A

Sensors (Basel, Switzerland)

2022 Volume 22, Issue 10

Abstract: Short-term forecasting of electric energy consumption has become a critical issue for companies selling and buying electricity because of the fluctuating and rising trend of its price. Forecasting tools based on Artificial Intelligence have proved to ... ...

Abstract	Short-term forecasting of electric energy consumption has become a critical issue for companies selling and buying electricity because of the fluctuating and rising trend of its price. Forecasting tools based on Artificial Intelligence have proved to provide accurate and reliable prediction, especially Neural Networks, which have been widely used and have become one of the preferred ones. In this work, two of them, Long Short-Term Memories and Gated Recurrent Units, have been used along with a preprocessing algorithm, the Empirical Mode Decomposition, to make up a hybrid model to predict the following 24 hourly consumptions (a whole day ahead) of a hospital. Two different datasets have been used to forecast them: a univariate one in which only consumptions are used and a multivariate one in which other three variables (reactive consumption, temperature, and humidity) have been also used. The results achieved show that the best performances were obtained with the multivariate dataset. In this scenario, the hybrid models (neural network with preprocessing) clearly outperformed the simple ones (only the neural network). Both neural models provided similar performances in all cases. The best results (Mean Absolute Percentage Error: 3.51% and Root Mean Square Error: 55.06) were obtained with the Long Short-Term Memory with preprocessing with the multivariate dataset.
MeSH term(s)	Algorithms ; Artificial Intelligence ; Delivery of Health Care ; Forecasting ; Neural Networks, Computer
Language	English
Publishing date	2022-05-11
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2052857-7
ISSN	1424-8220 ; 1424-8220
ISSN (online)	1424-8220
ISSN	1424-8220
DOI	10.3390/s22103664
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Article: Association of COVID-19-Related Restrictions With Changes in Functional Skills of Adults With Intellectual Disabilities in Day Programs of an Israeli Non-Profit Organization.

Ben David, Nophar / Lotan, Meir / Moran, Daniel Sender

Research and practice for persons with severe disabilities : the journal of TASH

2023 Volume 48, Issue 2, Page(s) 79–91

Abstract: Intellectual disability (ID) is assumed to be a dynamic phenomenon influenced by personal and environmental factors. During the 18 months of the coronavirus disease (COVID-19) pandemic, most day centers remained open for adults with ID who lived with ... ...

Abstract	Intellectual disability (ID) is assumed to be a dynamic phenomenon influenced by personal and environmental factors. During the 18 months of the coronavirus disease (COVID-19) pandemic, most day centers remained open for adults with ID who lived with their families (most of them with severe/profound [S/P] ID) but were closed to those who lived in group homes (with moderate and mild ID). Owing to the fewer participants in day centers, adults with S/P ID received more hours of therapy than before the pandemic. Using a functional screening tool, functional and environmental changes were mapped and discussed in team meetings. As expected, the pandemic caused environmental and personnel changes that affected all groups. The moderate (
Language	English
Publishing date	2023-05-17
Publishing country	United States
Document type	Journal Article
ZDB-ID	2117928-1
ISSN	2169-2408 ; 1540-7969
ISSN (online)	2169-2408
ISSN	1540-7969
DOI	10.1177/15407969231173929
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Article ; Online: Comparing right and left hamstring flexibility and its association to nonspecific lowr back pain among women of different age groups.

Sassonker, Keren / Magnezi, Racheli / Moran, Daniel

Journal of bodywork and movement therapies

2023 Volume 36, Page(s) 404–409

Abstract: Background and objectives: Decreased hamstring flexibility has been associated with LBP (lower back pain). Increased tightness or shortening of hamstring muscle may cause pelvis imbalance or tilt and create instability and increase LBP risk. This study ... ...

Abstract	Background and objectives: Decreased hamstring flexibility has been associated with LBP (lower back pain). Increased tightness or shortening of hamstring muscle may cause pelvis imbalance or tilt and create instability and increase LBP risk. This study was conducted to pinpoint the differences between right and left hamstring length and their association to LBP in Israeli adult and elderly women. Methods: N = 109 women which were divided into two groups: Adult group, 41 women (aged 45-60) and older group, 68 women (aged 60-75), with LBP that exercise regularly (minimum twice weekly) were selected based on inclusion criteria. Hamstring flexibility was measured using the Passive Straight Leg Raise test and Sit and Reach test, and LBP was measured using the Oswestry Disability Index (OS), the Roland-Morris questionnaire (RM), and a personal information questionnaire. Findings: Findings indicate a statistically significant difference (p < .05) in hamstring flexibility between right and left legs in PSLR test, with the left being shorter than the right. A significant negative correlation was found between hamstring shortening to function in OS and RM questionnaires in the older group, no significant correlation was found between left -right hamstring flexibility differences and reduced function with LBP in the OS and RM questionnaires. Conclusion: s: Hamstring shortening in adult and elderly women exists despite regular exercise. Future studies must be incorporated to improve hamstring flexibility with emphasis on balance of left and right legs to examine how this will affect LPB reports and compare women who exercise versus women who do not.
MeSH term(s)	Adult ; Aged ; Humans ; Female ; Male ; Hamstring Muscles ; Muscle, Skeletal/physiology ; Leg/physiology ; Low Back Pain ; Exercise/physiology
Language	English
Publishing date	2023-09-09
Publishing country	United States
Document type	Journal Article
ZDB-ID	2029441-4
ISSN	1532-9283 ; 1360-8592
ISSN (online)	1532-9283
ISSN	1360-8592
DOI	10.1016/j.jbmt.2023.07.014
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Article ; Online: Pediococcus pentosaceus

Nikodinoska, Ivana / Makkonen, Jenny / Blande, Daniel / Moran, Colm

Data in brief

2022 Volume 43, Page(s) 108446

Abstract: The genome sequence data for the pickled cucumbers isolate, ...

Abstract	The genome sequence data for the pickled cucumbers isolate,
Language	English
Publishing date	2022-07-08
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	2786545-9
ISSN	2352-3409 ; 2352-3409
ISSN (online)	2352-3409
ISSN	2352-3409
DOI	10.1016/j.dib.2022.108446
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Article ; Online: Formulation Studies with Cyclodextrins for Novel Selenium NSAID Derivatives.

Ramos-Inza, Sandra / Morán-Serradilla, Cristina / Gaviria-Soteras, Leire / Sharma, Arun K / Plano, Daniel / Sanmartín, Carmen / Font, María

International journal of molecular sciences

2024 Volume 25, Issue 3

Abstract: Commercial cyclodextrins (CDs) are commonly used to form inclusion complexes (ICs) with different molecules in order to enhance their water solubility, stability, and bioavailability. Nowadays, there is strong, convincing evidence of the anticancer ... ...

Abstract	Commercial cyclodextrins (CDs) are commonly used to form inclusion complexes (ICs) with different molecules in order to enhance their water solubility, stability, and bioavailability. Nowadays, there is strong, convincing evidence of the anticancer effect of selenium (Se)-containing compounds. However, pharmaceutical limitations, such as an unpleasant taste or poor aqueous solubility, impede their further evaluation and clinical use. In this work, we study the enhancement of solubility with CD complexes for a set of different nonsteroidal anti-inflammatory drug (NSAID) derivatives with Se as selenoester or diacyl diselenide chemical forms, with demonstrated antitumoral activity. The CD complexes were analyzed via nuclear magnetic resonance (NMR) spectroscopic techniques. In order to obtain additional data that could help explain the experimental results obtained, 3D models of the theoretical CD-compound complexes were constructed using molecular modeling techniques. Among all the compounds,
MeSH term(s)	Cyclodextrins/pharmacology ; Cyclodextrins/chemistry ; Selenium ; Solubility ; Water/chemistry ; Pharmaceutical Preparations ; Anti-Inflammatory Agents, Non-Steroidal/pharmacology
Chemical Substances	Cyclodextrins ; Selenium (H6241UJ22B) ; Water (059QF0KO0R) ; Pharmaceutical Preparations ; Anti-Inflammatory Agents, Non-Steroidal
Language	English
Publishing date	2024-01-26
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/ijms25031532
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Article ; Online: Genome sequence data of

Nikodinoska, Ivana / Makkonen, Jenny / Blande, Daniel / Moran, Colm

Data in brief

2022 Volume 42, Page(s) 108190

Abstract: Here, we report the genome sequencing data for the fermented milk isolate, ...

Abstract	Here, we report the genome sequencing data for the fermented milk isolate,
Language	English
Publishing date	2022-04-19
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	2786545-9
ISSN	2352-3409 ; 2352-3409
ISSN (online)	2352-3409
ISSN	2352-3409
DOI	10.1016/j.dib.2022.108190
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Article ; Online: Whole genome sequence data of

Nikodinoska, Ivana / Makkonen, Jenny / Blande, Daniel / Moran, Colm

Data in brief

2022 Volume 42, Page(s) 108025

Abstract: Here we report the draft genome sequence of ... ...

Abstract	Here we report the draft genome sequence of the
Language	English
Publishing date	2022-03-06
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	2786545-9
ISSN	2352-3409 ; 2352-3409
ISSN (online)	2352-3409
ISSN	2352-3409
DOI	10.1016/j.dib.2022.108025
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