activity

Gov’t to Take ‘Effective, Phased’ Steps on N. Korean Troop Activity in Russia

[Inter-Korea] :
The government reiterated that it will take “effective and phased” steps, in line with the principles of composure and restraint, in response to the battlefield deployment of North Korean troops in support of Russia in its war against Ukraine. Speaking to local reporters on Thursday, an official at ...

[more...]




activity

The number given as % CPU in Activity Monitor

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activity

‘Lord of the Rings’ Owner Embracer Reports 10% Drop in Entertainment Sales, Blames Tolkien IP for ‘Lower Activity’

Embracer has reported disappointing results for the second quarter of 2024, reporting a large drop in net sales of 21% across the gaming group to SEK 8.6 billion ($782 million), with net sales of its entertainment and services also dropping by 10%. Adjusted operating profit fell by 33% to $109 million between July and September […]




activity

Rodent/roach activity: State inspectors temporarily closed two Bay County restaurants




activity

Boost Your Brain Health in Minutes With Physical Activity

Highlights: Engaging in any physical activity, even low-intensity, can improve cognitive processing speed, maki




activity

Boost Your Brain Health in Minutes With Physical Activity

Can physical activity enhance your brain health immediately? A new study reveals that even low-intensity movement can boost cognitive speed by up to four years!




activity

Enhanced catalytic activity and stability of SOFC electrodes through plasma-driven surface modification

J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D3TA06111F, Paper
Open Access
Hyunduck Shin, Jongsu Seo, SungHyun Jeon, Seung Jin Jeong, Jinwook Kim, Siwon Lee, Jeong Jin Lee, WooChul Jung
Plasma-induced surface amorphization prevents Sr phase separation, boosting the catalytic activity and stability of SOFC cathode. This finding expands the application of amorphous features to practical electrodes, previously limited to model studies.
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The content of this RSS Feed (c) The Royal Society of Chemistry




activity

Dioxygen atom co-doping g-C3N4 for boosted photoreduction activity of CO2 and mechanistic investigation

J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00156G, Paper
Zhang Jiang, Mingnv Guo, Zhongqing Yang, Ruiming Fang, Ziqi Wang, Jingyu Ran
Visible-light photocatalytic reduction of carbon dioxide with the help of photocatalysts has become an important means to mitigate the greenhouse effect.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




activity

Enhanced photocatalytic activity in Mn-doped multiferroic BiFeO3

J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00886C, Paper
Jafar Hussain Shah, Zhi Huaqian, Rashid Mehmood, Ali Imran Channa, Jamal Kazmi, Liang Zhang, Federico Rosei, Zhiming Wang
Mn doping in ferroelectric BiFeO3 enhanced photocatalytic activity through the synergistic effect of the enhanced band bending on the surface as a result of internal screening of polarization bound charges and formation of inter-band energy levels while shifting the energy bands closer together.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




activity

Boosting the electrocatalytic activity of single atom iron catalysts through sulfur-doping engineering for liquid and flexible rechargeable Zn–air batteries

J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA00524D, Paper
Tianfang Yang, Bingcheng Ge, XuPo Liu, Zunjie Zhang, Ye Chen, Yang Liu
A practical strategy is reported to design single-Fe atom decorated S/N-doped C (Fe SAs@S/N–C) catalysts with a high Fe loading of 5.45 wt%. The prepared catalysts exhibit excellent performances for liquid and all-solid-state Zn–air batteries.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




activity

Constructing vacancy-rich metal phosphates by the spatial effect of ionic oligomers for enhanced OER activity

J. Mater. Chem. A, 2024, Advance Article
DOI: 10.1039/D4TA01706D, Paper
Yida Zhao, Xinyu He, Xiaoming Ma, Zhengxi Guo, Menghui Qi, Zhaoming Liu, Ruikang Tang
By rationally selecting ionic oligomers as building blocks, sub-nano-sized gaps can be constructed in the solid structure of catalysts. This can overcome the inherent limitations associated with vacancy formation of the traditional nucleation pathway.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




activity

Guest modulating the photoactivity of a titanium-oxide cage

Chem. Sci., 2024, Advance Article
DOI: 10.1039/D4SC04983G, Edge Article
Open Access
Dexin Wang, Yanshu Liu, Guanyun Zhang, Menghui Chu, Fangfang Gao, Guanjie Chen, Guo Wang, Chen-Ho Tung, Yifeng Wang
Ti-oxide salicylate clusters with novel biloculate cages and exchangeable guests are reported. The guests influence the physiochemical properties and photocatalytic CO2/epoxide cycloaddition activities of the complexes.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry




activity

Discovery of hybrid Glypromate conjugates with neuroprotective activity against paraquat-induced toxicity

RSC Med. Chem., 2024, 15,3711-3727
DOI: 10.1039/D4MD00584H, Research Article
Sara C. Silva-Reis, Vera M. Costa, Daniela Correia da Silva, David M. Pereira, Xavier Cruz Correia, Xerardo García-Mera, José E. Rodríguez-Borges, Ivo E. Sampaio-Dias
A series of bicyclic-based Glypromate conjugates with reduction of protein aggregation elicited by Aβ25–35 and neuroprotective activity against paraquat-induced toxicity is reported, paving the way for the discovery of novel neurotherapeutics.
The content of this RSS Feed (c) The Royal Society of Chemistry




activity

Synthesis of MOF-supported Pt catalyst with high electrochemical oxidation activity for methanol oxidation

RSC Adv., 2024, 14,36370-36377
DOI: 10.1039/D4RA06393G, Paper
Open Access
Merve Akin, Hatice Kars, Muhammed Bekmezci, Aysenur Aygun, Mert Gul, Guray Kaya, Fatih Sen
In this study, Pt and Pt@Ti-MOF NPs catalysts were synthesized by chemical reduction method. Ti-MOF structure was synthesized using the solvothermal method, and the effect of Ti-MOF on methanol oxidation was investigated.
The content of this RSS Feed (c) The Royal Society of Chemistry




activity

Bioturbation, heavy mineral concentration, and high gamma-ray activity in the Lower Cretaceous McMurray Formation, Canada

Fustic, M; Nair, R; Wetzel, A; Siddiqui, R; Mathews, W; Wust, R; Bringue, M; Radovic, J. Palaeogeography, Palaeoclimatology, Palaeoecology vol. 564, 110187, 2020 p. 1-17, https://doi.org/10.1016/j.palaeo.2020.110187
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/20200671.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/20200671.jpg" title="Palaeogeography, Palaeoclimatology, Palaeoecology vol. 564, 110187, 2020 p. 1-17, https://doi.org/10.1016/j.palaeo.2020.110187" height="150" border="1" /></a>




activity

Field data, till composition, and ice-flow history, south Rae Craton, Northwest Territories: results from the GEM-2 South Rae project - Surficial Mapping activity

Campbell, J E; McCurdy, M W; Lauzon, G; Regis, D; Wygergangs, M. Geological Survey of Canada, Open File 8714, 2020, 40 pages, https://doi.org/10.4095/327218
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/gid_327218.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/gid_327218.jpg" title="Geological Survey of Canada, Open File 8714, 2020, 40 pages, https://doi.org/10.4095/327218" height="150" border="1" /></a>




activity

Mercury record of intense hydrothermal activity during the early Cambrian, South China

Zhu, G; Wang, P; Li, T; Zhao, K; Zheng, W; Feng, X; Shen, J; Grasby, S E; Sun, G; Tang, S; Yan, H. Palaeogeography, Palaeoclimatology, Palaeoecology vol. 568, 110294, 2021 p. 1-10, https://doi.org/10.1016/j.palaeo.2021.110294
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/20210155.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/20210155.jpg" title="Palaeogeography, Palaeoclimatology, Palaeoecology vol. 568, 110294, 2021 p. 1-10, https://doi.org/10.1016/j.palaeo.2021.110294" height="150" border="1" /></a>




activity

Report on U-Pb geochronology from the 2017-2020 GEM-2 activity 'Saglek Block, Labrador: Geological Evolution and Mineral Potential'

Rayner, N M. Geological Survey of Canada, Open File 8901, 2022, 15 pages, https://doi.org/10.4095/330237
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/gid_330237.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/gid_330237.jpg" title="Geological Survey of Canada, Open File 8901, 2022, 15 pages, https://doi.org/10.4095/330237" height="150" border="1" /></a>




activity

Climax in Wrangellia LIP activity coincident with major Middle Carnian (Late Triassic) climate and biotic changes: mercury isotope evidence from the Panthalassa pelagic domain

Jin, X; Tomimatsu, Y; Yin, R; Onoue, T; Franceschi, M; Grasby, S E; Du, Y; Rigo, M. Earth and Planetary Science Letters vol. 607, 118075, 2023 p. 1-10, https://doi.org/10.1016/j.epsl.2023.118075
<a href="https://geoscan.nrcan.gc.ca/images/geoscan/20220607.jpg"><img src="https://geoscan.nrcan.gc.ca/images/geoscan/20220607.jpg" title="Earth and Planetary Science Letters vol. 607, 118075, 2023 p. 1-10, https://doi.org/10.1016/j.epsl.2023.118075" height="150" border="1" /></a>




activity

Dynamics of Saccade Trajectory Modulation by Distractors: Neural Activity Patterns in the Frontal Eye Field

The sudden appearance of a visual distractor shortly before saccade initiation can capture spatial attention and modulate the saccade trajectory in spite of the ongoing execution of the initial plan to shift gaze straight to the saccade target. To elucidate the neural correlates underlying these curved saccades, we recorded from single neurons in the frontal eye field of two male rhesus monkeys shifting gaze to a target while a distractor with the same eccentricity appeared either left or right of the target at various delays after target presentation. We found that the population level of presaccadic activity of neurons representing the distractor location encoded the direction of the saccade trajectory. Stronger activity occurred when saccades curved toward the distractor, and weaker when saccades curved away. This relationship held whether the distractor was ipsilateral or contralateral to the recorded neurons. Meanwhile, visually responsive neurons showed asymmetrical patterns of excitatory responses that varied with the location of the distractor and the duration of distractor processing relating to attentional capture and distractor inhibition. During earlier distractor processing, neurons encoded curvature toward the distractor. During later distractor processing, neurons encoded curvature away from the distractor. This was observed when saccades curved away from distractors contralateral to the recording site and when saccades curved toward distractors ipsilateral to the recording site. These findings indicate that saccadic motor planning involves dynamic push–pull hemispheric interactions producing attraction or repulsion for potential but unselected saccade targets.




activity

Correction: Design, synthesis, pharmacological evaluation, and in silico studies of the activity of novel spiro pyrrolo[3,4-d]pyrimidine derivatives

RSC Adv., 2024, 14,36351-36351
DOI: 10.1039/D4RA90128B, Correction
Open Access
  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Abdullah Y. A. Alzahrani, Wesam S. Shehab, Asmaa H. Amer, Mohamed G. Assy, Samar M. Mouneir, Maged Abdelaziz, Atef M. Abdel Hamid
The content of this RSS Feed (c) The Royal Society of Chemistry




activity

To Create Truly Compelling Content Marketing, Make It a Team Activity

These days, content marketing is considered a crucial aspect of any company's advertising efforts. Yet, for a new startup with a limited budget, trying to find a way to craft compelling blogs, social media posts or infographics can seem overwhelming.

complete article




activity

June 1 2009 FM Radio - India FM radio - Abuzz with activity

The year gone by was a time when years of hard work and patience finally paid off for the radio industry in India. It was a year of intense competition, aggressive marketing and marginal creativity as private FM finally flowered in metros as well as tiny towns throughout the nation...




activity

11 Key Benefits of Physical Activity

Benefits of exercising and staying active for the body and mind.




activity

Snowboarding A Fun Winter Outdoor Exercise Activity

Popular winter sport of snowboarding can be enjoyed by people of all age levels is an ideal outdoor physical exercise activity.




activity

ActivityGifts

Activity Gifts - Gifts for Him and Her




activity

Weight Watchers - Digital: Get a food and activity tracker, barcode scan...

Digital: Get a food and activity tracker, barcode scanner, free rewards, and WW-approved recipes in the palm of your hand. All the tools you need in our award-winning app! Learn More. - Expiration: 12/31/2023




activity

Weight Watchers - Digital: Get a food and activity t...

Digital: Get a food and activity tracker, barcode scanner, free rewards, and WW-approved recipes in the palm of your hand. All the tools you need in our award-winning app! Learn More. # Expiration: 12-31-2023




activity

Mumbai Rains: During the monsoon, the walk-in homebuyer’s activity slows down, impacting housing transactions

The real estate industry in Mumbai has suffered the most as a result of the heavy rains and the numerous cases of waterlogging that have been reported. Real estate experts claim that between July and August, during the monsoon, walk-ins … Continue reading



  • Real Estate News
  • Indian real estate
  • Indian Real Estate market
  • Monsoon effect's on Real Estate
  • Mumbai's real estate
  • Mumbai's real estate market

activity

The Highest Human Activity

Fr. Pat explains that prayer is the highest of all human activities.





activity

Advantages and Disadvantages of an Innovative Tablet Technology Learning Activity: A Ten Year Case Study in Small Tertiary Mathematics Classrooms

Aim/Purpose: To identify positive and negative aspects for learning of interactive tablet technology learning activities that promote student engagement and learning. Background: Engaging students in mathematics classes is an on-going challenge for teachers. In 2008 we were offered the opportunity to run interactive activities with a class set of tablet PCs that had just been released on to the market. Since then, we have run these interactive activities continuously with mathematics classes for computing students, albeit with two changes in hardware. Methodology: In the interactive activities, students submit full worked solutions to various problem types (classified as table, text, open or multi-choice) which can then be displayed to the class anonymously, discussed and annotated by the teacher. We surveyed student and staff perceptions and monitored academic performance. Contribution: We have over 10 years of results, observations, and experience from 2008, when tablet technologies were new and expensive, to the current time, when modern tablets with styli are now affordable. Findings: There was a significant increase in higher grades although pass rates did not increase significantly. Over the ten year period of the study, perceptions of students and staff about how this technology impacted on student learning were consistently positive. The majority of students found all problem types useful for learning even those they rated “too hard” or “too easy”. Benefits included increased feedback, peer learning and engagement. Recommendations for Practitioners: We recommend using tablet learning activities to engage students and teachers and to contribute to learning. Impact on Society: This study shows how using tablet technologies for interactive classroom activities can enable and enhance known pedagogies of feedback, peer instruction, and student engagement for mathematics classes. Future Research: We recommend extending this study to include larger classes, and other technical subjects that use symbols and diagrams. In addition, we suggest considering control groups.




activity

Activity Oriented Teaching Strategy for Software Engineering Course: An Experience Report

Aim/Purpose: This paper presents the findings of an Activity-Oriented Teaching Strategy (AOTS) conducted for a postgraduate level Software Engineering (SE) course with the aim of imparting meaningful software development experience for the students. The research question is framed as whether the activity-oriented teaching strategy helps students to acquire practical knowledge of Software Engineering and thus bridge the gap between academia and software industry. Background: Software Engineering Education (SEE) in India is mainly focused on teaching theoretical concepts rather than emphasizing on practical knowledge in software development process. It has been noticed that many students of CS/IT background are struggling when they start their career in the software industry due to inadequate familiarity with the software development process. In the current context of SE education, there is a knowledge gap between the theory learned in the classroom and the actual requirement demanded by the software industry. Methodology: The methodology opted for in this study was action research since the teachers are trying to solve the practical problems and deficiencies encountered while teaching SE. There are four pedagogies in AOTS for fulfilling the requirements of the desired teaching strategy. They are flipped classroom, project role-play for developing project artifacts, teaching by example, and student seminars. The study was conducted among a set of Postgraduate students of the Software Engineering programme at Cochin University of Science and Technology, India. Contribution: AOTS can fulfil both academic and industrial requirements by actively engaging the students in the learning process and thus helping them develop their professional skills. Findings: AOTS can be molded as a promising teaching strategy for learning Software Engineering. It focuses on the essential skill sets demanded by the software industry such as communication, problem-solving, teamwork, and understanding of the software development processes. Impact on Society: Activity-oriented teaching strategies can fulfil both academic and industrial requirements by actively engaging the students in the SE learning process and thus helping them in developing their professional skills. Future Research: AOTS can be refined by adding/modifying pedagogies and including different features like an online evaluation system, virtual classroom etc.




activity

Modeling Human Activity Systems for Collaborative Project Development: An IS Development Perspective




activity

An E-Collaboration Activity System for Research Institutions




activity

A Learning Analytics Approach for Evaluating the Impact of Interactivity in Online Video Lectures on the Attention Span of Students

Aim/Purpose: As online video lectures rapidly gain popularity in formal and informal learning environments, one of their main challenges is student retention. This study investigates the influence of adding interactivity to online video lectures on students’ attention span. Background: Interactivity is perceived as increasing the attention span of learners and improving the quality of learning. However, interactivity may be regarded as an interruption, which distracts students. Furthermore, adding interactive elements to online video lectures requires additional investment of various resources. Therefore, it is important to investigate the impact of adding interactivity to online video lectures on the attention span of learners. Methodology: This study employed a learning analytics approach, obtained data from Google Analytics, and analyzed data of two Massive Open Online Courses (MOOCs) that were developed by the Open University of Israel in order to make English for academic purposes (EAP) courses freely accessible. Contribution: The paper provides important insights, based on quantitative empirical research, on: integrating interactive elements in online videos; the impact of video length; and differences between two groups of advanced and basic learners. Furthermore, it demonstrates how learning analytics may be used for improving instructional design. Findings: The findings suggest that interactivity may increase the attention span of learners, as measured by the average online video lecture viewing completion percentage, before and after the addition of interactivity. However, when the lecture is longer than about 15 minutes, the completion percentages decrease, even after adding interactive elements. Recommendations for Practitioners: Adding interactivity to online video lectures and controlling their length is expected to increase the attention span of learners. Recommendation for Researchers: Learning analytics is a powerful quantitative methodology for identifying ways to improve learning processes. Impact on Society: Providing practical insights on mechanisms for increasing the attention span of learners is expected to improve social inclusion. Future Research: Discovering further best practices to improve the effectiveness of online video lectures for diverse learners.




activity

MANAGING THE RISKS OF PROACTIVITY: A MULTILEVEL STUDY OF INITIATIVE AND PERFORMANCE IN THE MIDDLE MANAGEMENT CONTEXT

Drawing on theories of behavioral decision making and situational strength, we developed and tested a multilevel model that explains how the performance outcomes of personal initiative tendency depend on the extent of alignment between organizational control mechanisms and proactive individuals' risk propensities. Results from a sample of 383 middle managers operating in 34 business units of a large multinational corporation indicated that risk propensity weakens the positive relationship between personal initiative tendency and job performance. This negative moderating effect was further amplified when middle managers receive high job autonomy but was attenuated in business units with a strong performance management context. We discuss the implications of these findings for research on proactivity, risk taking, and organizational control.




activity

Engaged and productive misfits: How job crafting and leisure activity mitigate the negative effects of value incongruence

The work life of misfits - employees whose important values are incongruent with the values of their organization - represents an under-researched area of the person-environment fit literature. The unfortunate reality is that these individuals are likely to be disengaged and unproductive at work. In this manuscript, we entertain the possibility that employees can protect themselves from this situation if they engage in alternative actions that supplement the fundamental needs that go unmet from value incongruence. We integrate theorizing about the motivational role of need fulfillment and work/non-work behaviors in order to examine whether two actions in particular - job crafting and leisure activity - can potentially mitigate the negative effects of value incongruence on employee performance. In a field study of employees from diverse organizations and industries, the results suggest that both job crafting and leisure activity indeed act as a buffer, mitigating the otherwise negative effects of value incongruence on employee engagement and job performance (both task performance and citizenship behavior).




activity

Beyond Nonmarket Strategy: Market Actions as Corporate Political Activity

Many firms seek to manage their legal and regulatory environments by influencing policymakers. Typically, researchers have focused on how firms use nonmarket actions, including lobbying, campaign contributions, and related activities, to gain policy influence. We argue that firms may also seek to change the effects of policies through market actions. Market actions may lead to both formal policy change (i.e., transformations of codified rules) and interpretive policy change (i.e., transformations of the effects of rules without changes in their codified form). We identify two pathways by which firms' market actions may produce interpretive policy change: implementation and innovation. Implementation-driven change occurs when firms' interpretations of incomplete laws alter and clarify the meaning of those laws. Innovation-driven change occurs when firms engage in novel activities that are difficult to interpret within existing regulatory frameworks, and thus alter the effects of those regulations. We then theorize how firms' market actions may complement traditional, nonmarket political mobilization in an analysis of sequences of formal and interpretive policy change.




activity

Management of Attention Deficit Hyperactivity Disorder (ADHD)




activity

GMS Expands Product Offerings in Florida and Announces Further Platform Expansion Activity

Florida acquisition expands complementary product offering in Southwest Florida; four new greenfield locations expand presence in key markets.




activity

App that tracks wildfire smoke and activity gets an update

Washington — In an effort to help protect workers from wildfire smoke, the Environmental Protection Agency and U.S. Forest Service have updated their AirNow Fire and Smoke Map mobile app.




activity

Houzz Barometer: Construction Activity Dips in Q3, but Professionals Optimistic for Q4

Despite a slowdown in Q3 2024 construction sector activity, home renovation professionals express optimism for Q4, according to Houzz's latest Renovation Barometer. 




activity

Children's physical activity and active travel: a cross-sectional study of activity spaces, sociodemographic and neighborhood associations.

Children's Geographies; 04/01/2023
(AN 163915532); ISSN: 14733285
Academic Search Premier




activity

Children's independent mobility and activity spaces during COVID-19 in Finland.

Children's Geographies; 08/01/2023
(AN 167303413); ISSN: 14733285
Academic Search Premier




activity

Exploring the tactical mobilities and everyday activity of immigrant adolescents in a Canadian suburban city.

Children's Geographies; 10/01/2023
(AN 173035626); ISSN: 14733285
Academic Search Premier





activity

Synthesis, crystal structure and in-silico evaluation of aryl­sul­fon­amide Schiff bases for potential activity against colon cancer

This report presents a comprehensive investigation into the synthesis and characterization of Schiff base com­pounds derived from benzene­sul­fon­amide. The synthesis process, involved the reaction between N-cyclo­amino-2-sulf­anil­amide and various substituted o-salicyl­aldehydes, resulted in a set of com­pounds that were subjected to rigorous characterization using advanced spectral techniques, including 1H NMR, 13C NMR and FT–IR spectroscopy, and single-crystal X-ray diffraction. Furthermore, an in-depth assessment of the synthesized com­pounds was conducted through Absorption, Distribution, Metabolism, Excretion and Toxicity (ADMET) analysis, in conjunction with docking studies, to elucidate their pharmacokinetic profiles and potential. Impressively, the ADMET analysis showcased encouraging drug-likeness properties of the newly synthesized Schiff bases. These computational findings were substanti­ated by mol­ecular properties derived from density functional theory (DFT) calculations using the B3LYP/6-31G* method within the Jaguar Module of Schrödinger 2023-2 from Maestro (Schrodinger LLC, New York, USA). The ex­plor­ation of frontier mol­ecular orbitals (HOMO and LUMO) enabled the computation of global reactivity descriptors (GRDs), encompassing charge separation (Egap) and global softness (S). Notably, within this analysis, one Schiff base, namely, 4-bromo-2-{N-[2-(pyr­rol­idine-1-sul­fonyl)phenyl]car­box­imid­oyl}phenol, 20, em­erged with the smallest charge separation (ΔEgap = 3.5780 eV), signifying heightened potential for biological properties. Conversely, 4-bromo-2-{N-[2-(piper­idine-1-sul­fonyl)phenyl]car­box­imid­oyl}phenol, 17, exhibited the largest charge separation (ΔEgap = 4.9242 eV), implying a relatively lower propensity for biological activity. Moreover, the synthesized Schiff bases displayed re­marke­able inhibition of tankyrase poly(ADP-ribose) polymerase enzymes, integral in colon cancer, surpassing the efficacy of a standard drug used for the same purpose. Additionally, their bioavailability scores aligned closely with established medications such as trifluridine and 5-fluoro­uracil. The ex­plor­ation of mol­ecular electrostatic potential through colour mapping delved into the electronic behaviour and reactivity tendencies intrinsic to this diverse range of mol­ecules.




activity

A brief review on com­puter simulations of chal­co­py­rite surfaces: structure and reactivity

Chalcopyrite, the world's primary copper ore mineral, is abundant in Latin America. Copper extraction offers significant economic and social benefits due to its strategic importance across various industries. However, the hydro­metallurgical route, considered more environmentally friendly for processing low-grade chal­co­py­rite ores, remains challenging, as does its concentration by froth flotation. This limited understanding stems from the poorly understood structure and reactivity of chal­co­py­rite surfaces. This study reviews recent contributions using density functional theory (DFT) calculations with periodic boundary conditions and slab models to elucidate chal­co­py­rite surface properties. Our analysis reveals that reconstructed surfaces preferentially expose S atoms at the topmost layer. Furthermore, some studies report the formation of di­sulfide groups (S22−) on pristine sulfur-terminated surfaces, accom­panied by the reduction of Fe3+ to Fe2+, likely due to surface oxidation. Additionally, Fe sites are consistently identified as favourable adsorption locations for both oxygen (O2) and water (H2O) mol­ecules. Finally, the potential of com­puter modelling for investigating collector–chal­co­py­rite surface inter­actions in the context of selective froth flotation is discussed, highlighting the need for further research in this area.




activity

Investigation of how gate residues in the main channel affect the catalytic activity of Scytalidium thermophilum catalase

Catalase is an antioxidant enzyme that breaks down hydrogen peroxide (H2O2) into molecular oxygen and water. In all monofunctional catalases the pathway that H2O2 takes to the catalytic centre is via the `main channel'. However, the structure of this channel differs in large-subunit and small-subunit catalases. In large-subunit catalases the channel is 15 Å longer and consists of two distinct parts, including a hydrophobic lower region near the heme and a hydrophilic upper region where multiple H2O2 routes are possible. Conserved glutamic acid and threonine residues are located near the intersection of these two regions. Mutations of these two residues in the Scytalidium thermophilum catalase had no significant effect on catalase activity. However, the secondary phenol oxidase activity was markedly altered, with kcat and kcat/Km values that were significantly increased in the five variants E484A, E484I, T188D, T188I and T188F. These variants also showed a lower affinity for inhibitors of oxidase activity than the wild-type enzyme and a higher affinity for phenolic substrates. Oxidation of heme b to heme d did not occur in most of the studied variants. Structural changes in solvent-chain integrity and channel architecture were also observed. In summary, modification of the main-channel gate glutamic acid and threonine residues has a greater influence on the secondary activity of the catalase enzyme, and the oxidation of heme b to heme d is predominantly inhibited by their conversion to aliphatic and aromatic residues.