Antibacterial Activity and in Silico Investigation of 2-[(3-Substitutedphenyl) Azomethine] Phenol as anti-SARS-CoV-2 Mpro and anti-Plasmodium falciparum Agents

Imine derivatives are widely used in medicine for the treatment of several diseases causing human infections;we examined Schiff's bases derivatives: 2-[(3-methylphenyl) azomethine] phenol (L1), 2-[(3-chlorophenyl) azomethine] phenol (L2) and 2-[(3-nitrophenyl) azomethine] phenol (L3) against three human pathogenic bacterial strains according to the disk diffusion test. In addition, to revealing the importances of the in silico study of these derivatives, in particular the molecular docking which is based on the protein structures: the main protease 3CL of SARS-CoV-2 and the aminopeptidase of the M1 family. Also, a molecular dynamics simulation was performed to examine the structural stability of the best docked conformation. The evaluation of the global reactivity parameters of the molecular system of Schiff base derivatives was applied by the DFT method with the hybrid functional (B3LYP)/6-31G (d) basis set. The results of the antibacterial activity showed a strong activity in the presence of the L3 ligand against Escherichia coli (ATCC 25922) with a diameter inhibition zone equal to 11 ± 0.61 mm. Molecular docking shows that the L3 ligand formed with protein targets more stable complexes by predicting interesting interactions: hydrogen, hydrophobic and electrostatic bonds with the residues of these targets 3CLpro and PfA-M1. Further, molecular dynamics simulations confirm a strong energy contribution with these interactions. Therefore, suggesting that our ligands could contribute to the development of anti-coronavirus-2 and anti-malarial drug properties. [ FROM AUTHOR] Copyright of Polycyclic Aromatic Compounds is the property of Taylor & Francis Ltd and its content may not be copied or emailed to multiple sites or posted to a listserv without the copyright holder's express written permission. However, users may print, download, or email articles for individual use. This may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full . (Copyright applies to all s.)

Data mining analytics investigate WeChat users' behaviours: online social media and social commerce development

PurposeAs of December 2021, WeChat had more than 1.2 billion active users worldwide, making it the most active online social media in mainland China. The term social commerce is used to describe new online sales through a mix of social networks and/or peer-to-peer communication or marketing strategies in terms of allowing consumers to satisfy their shopping behaviour through online social media. Thus, given the numerous active users, the development of online social media and social commerce on WeChat is a critical issue of internet research.Design/methodology/approachThis empirical study takes WeChat as the online social media research object. Questionnaires for WeChat users in China were designed and distributed. All items are designed as nominal and ordinal scales (not Likert scale). The obtained data was put into a relational database (N = 2,342), and different meaningful patterns and rules were examined through data mining analytics, including clustering analysis and association rules, to explore the role of WeChat in the development of online social media and social commerce.FindingsPractical implications are presented according to the research findings of meaningful patterns and rules. In addition, alternatives to WeChat in terms of further development are also proposed according to the investigation findings of WeChat users' behaviour and preferences in China.Originality/valueThis study concludes that online social media, such as WeChat, will be able to transcend the current development pattern of most online social media and make good use of investigating users' behaviour and preferences, not only to stimulate the interaction of users in the social network, but also to create social commerce value in social sciences.

Understanding the Molecular Interface of Cardiovascular Diseases and COVID-19: A Data Science Approach

Recently, mounting evidence documented an increased morbidity and mortality of COVID-19 in individuals with pre-existing cardiovascular diseases (CVDs). To better understand the pathogenesis of COVID-19 and its impact in CVDs, we designed a text-mining analysis project to evaluate the molecular interfaces between COVID-19 and several known CVDs. We assembled our data corpus from publicly accessible databases and applied text mining to COVID-19 symptoms, comorbidities, and human proteins impacted by COVID-19. Our exploration includes a statistical overview of unstructured text datasets with associated biomedical entities where the information extraction was assisted by data indexing and entity search methodologies. Using 333 human COVID-19-interacting proteins as entities and 8 CVDs classified by MeSH as categories, we examined and computed their Context Aware Semantic Analytic Processing (CaseOLAP) scores. Using this dataset, we determined associations of COVID-19 symptoms with a variety of major and minor comorbidities. Then, we further explored proteins at the interface of COVID-19 and 8 categories of CVD, evaluating relationships between the proteins and CVD categories to determine the proteins' significance in each disease. We then performed pathway analyses on those proteins of significance and their presence in each of the CVD categories. For the first time, our cluster analyses determined which COVID-19-interacting proteins are most relevant for each CVD category. © The Editor(s) (if applicable) and The Author(s), under exclusive license to Springer Nature Switzerland AG 2022.

New Nickel (II), Copper (II) and Cobalt (II) Complexes Based Salicyaldehyde Schiff Base: Synthesis, Characterisation, and Antiviral Activity

The three metal complexes were synthesized from schiff base which were formed by condensation of salicyaldehyde and 4-chlorophenylethanaamine. The spectral characterisation is done by UV–Vis., 1H NMR and LCMS. The spectroscopic results evidenced the interaction of the ligands and their Nickel (II), Cobalt (II) and Copper (II) complexes. Antivirals are medicines that help stop a virus infecting healthy cells or multiplying in body. Metal–organic frameworks (MOFs) combined with bio macromolecules, viruses and cells have emerged as novel bio composites for application to drug delivery, bio sensing, bio specimen preservation, and cell and virus manipulation These synthesized compounds have been screened for antiviral activity (covid virus, hepatitis B virus) strains by using dics diffusion method. Antiviral medicines target the virus (SARS-CoV-2) that causes COVID-19 to prevent it infecting healthy cells in your body and multiplying. The antiviral activity of synthesized Schiff bases and metal complexes exhibited moderate degrees of inhibitory effects. Among these, complex 3 show better activity toward covid virus and hepatitis virus. It was found that complex 3 displayed higher antiviral activity than Schiff base ligand (L-1) compared with the Acyclovir used as standard.

Higher education leadership and curricular design in industry 5.0 environment: a cursory glance

PurposeTo offer an insight into post-COVID-19 Industry 5.0 environment, educational responses that are being made by Higher Education institutions (HEIs), and leadership qualities that appear to be effective in this environment. Also, to develop a conceptual model of causal relationships between the identified constructs in producing educational curricular outcomes.Design/methodology/approachInterpretative review was conducted identifying, analyzing and synthesizing the relevant literature on the relationships between post-COVID-19 Industry 5.0 environment, HEI's leadership characteristics, their decision-making bases and curricular design outcomes.FindingsThe literature showed that in unpredictable post-COVID-19 Industry 5.0 environment, thriving HEIs are found to have leaders who are perceptive, visionary and agile with effective communication and navigation skills;embracing change culture;and able to learn from concrete experiences. Responding to the pandemic and Industry 5.0's disruptive technology, these leaders are accelerating university–industry engagement and developing more flexible, student-centered, work-based curricula. Synthesis of the literature resulted in developing a conceptual model that shows that environmental turbulence is likely to influence curriculum design through leaders' decision bases, and that leaders' characteristics and industry engagement may interact with leaders' decision bases to strengthen this influence.Originality/valueA different lens was offered of the type of leadership that is seen to be effective in the turbulent and HE post-COVID-19 Industry 5.0 environment, and a novel conceptual model of relationships was developed which has potential impacts for HE leadership theory and practice.

Synthesis, Characterization and Molecular Docking of New Nucleosides and Schiff Bases Derived from Ampyrone as Antiviral Agents to Contain the COVID-19 Virus

A new series of nucleoside derivatives was prepared from the reaction of 4-aminoantipyrene with different sugar moieties. In addition, ampyrone's reaction with different aromatic aldehydes gave the corresponding Schiff base derivatives, which were also synthesized. Both molecular docking and in vitro antiviral activities at different concentrations of different synthesized compounds against SARS-CoV-2 were screened. All newly synthesized compounds were characterized on the basis of IR, 1H NMR and 13C NMR spectral data and physical data. The compounds were screened for potential cytotoxic activities. The molecular docking analysis showed that compounds 6b, 6e, 6c, 6f and 6d exhibited relatively higher binding energies (−8.1, −8.1, −8.3, −8.4 and −8.7 kcal/mol, respectively) compared to all the other compounds. However, the different compounds did not show any promising in vitro antiviral activities against SARS-CoV-2.

Using Python and AWS for NoSQL in a BI Course

This article presents a multi-stage guided technical project coding Python scripts for utilizing Amazon Web Services (AWS) to work with a document-store database called DynamoDB. Students doing this project should have taken an introductory programming class (ideally in Python) and a database class to have experience with Python coding and database manipulation/querying in a relational environment. Students learn new data formats (Python dictionaries, JSON text data, keyvalue storage structures) and learn how to transform data from one format to another. They also gain experience with data visualization. The project was first carried out in a business intelligence (BI) course during Spring 2020 semester in the midst of COVID and included video tutorials. Since then, it has been refined and used each semester the BI course is taught.

COMPUTATIONAL MOLECULAR DOCKING AND IN SILICO ADMET PREDICTION STUDIES OF PYRAZOLE DERIVATIVES AS COVID-19 MAIN PROTEASE (MPRO) AND PAPAIN-LIKE PROTEASE (PLPRO) INHIBITORS

The inhibition of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) main protease (Mpro) and papain-like protease (PLpro) prevents viral multiplications. Molecular docking, absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies of pyrazole-indole molecules 6a, b, Schiff bases 8a, b, and pyrazolo[1,5-a]pyrimidines 10a, b were performed and done. Based on the molecular docking study verified that the presented structures (6a, 6b, 8a, 8b, 10a, and 10b) give promised attached bonds with the active site in the COVID-19 main protease (Mpro). The results of in silico ADMET prediction study revealed that these compounds may be considered candidates for the discovery or development of new series of COVID-19 drugs. © 2023 Chemical Society of Ethiopia and The Authors.

Four Patterns of Digital Innovation in Times of Crisis

Exogenous shocks, such as COVID-19, significantly change fundamental premises on which economies and individual organizations operate. The light-asset nature of digital technologies provides the potential to not only facilitate an immediate crisis response, but also to catalyze novel innovation types to address the societal and economic changes caused by exogenous shocks. As digital innovation became a relevant part of organizations' COVID-19 responses, and given that a corresponding structured knowledge base did not exist, we found the need to better understand crisis-driven digital innovation. Drawing on prior knowledge from crisis management and organizational ambidexterity as a theoretical lens, we present four patterns of crisis-driven digital innovation, classified along two dimensions: (1) driven by a sense of urgency or ambition and (2) focusing on exploitative or explorative innovation. Based on a thorough analysis of digital innovation cases during the COVID-19 crisis, we illustrate and discuss these four patterns and their emerging properties to explain how and why they led to digital innovation in the context of the crisis. Our work contributes to the explanatory knowledge on digital innovation in times of crisis, helping researchers and practitioners to understand and develop digital innovation in response to exogenous shocks.

Superiority of UV222 radiation by in situ aquatic electrode KrCl excimer in disinfecting waterborne pathogens: Mechanism and efficacy.

Microbial safety in water has always been the focus of attention, especially during the COVID-19 pandemic. Development of green, efficient and safe disinfection technology is the key to control the spread of pathogenic microorganisms. Here, an in situ aquatic electrode KrCl excimer radiation with main emission wavelength 222 nm (UV222) was designed and used to disinfect model waterborne virus and bacteria, i.e. phage MS2, E. coli and S. aureus. High inactivation efficacy and diversity of inactivation mechanisms of UV222 were proved by comparision with those of commercial UV254. UV222 could totally inactivate MS2, E. coli and S. aureus with initial concentrations of ∼107 PFU or CFU mL-1 within 20, 15, and 36 mJ/cm2, respectively. The UV dose required by UV254 to inactivate the same logarithmic pathogenic microorganism is at least twice that of UV222. The protein, genomic and cell membrane irreparable damage contributed to the microbial inactivation by UV222, but UV254 only act on nucleic acid of the target microorganisms. We found that UV222 damage nucleic acid with almost the same or even higher efficacy with UV254. In addition, free base damage of UV222 in similar ways with UV254(dimer and hydrate). But due to the quantum yield of free base degradation of UV222 was greater than UV254, the photolysis rates of UV222 to A, G, C and U four bases were 11.5, 1.2, 3.2 and 1 times as those of UV254, respectively. Excellent disinfection performance in UV222 irradiation was also achieved in real water matrices (WWTP and Lake). In addition, it was proved that coexisting HCO3- or HPO42 - in real and synthetic water matrices can produce • OH to promote UV222 disinfection. This study provided novel insight into the UV222 disinfection process and demonstrated its possibility to take place of the conventional ultraviolet mercury lamp in water purification.

Synthesis, characterization, molecular docking and network pharmacology of bioactive metallic sulfonamide-isatin ligands against promising drug targets

• Synthesis of new Sulfonamide-isatin based scaffolds to incorporate first row metals. • Molecular docking to find a best docking pocket for COVID-19 protein. • Online network pharmacology to find a best target for Alzheimer and carbonic anhydrase-II related gene targets. • Characterization with most promising analytical techniques and DFT based studies. • In vitro enzyme inhibition and antimicrobial profiling of new compounds. A series of sulfonamide and isatin based Schiff bases, (S1) and (S2), and their metal (Co2+, Ni2+, Cu2+ and Zn2+) complexes (1)-(8) were synthesized and characterized by spectroscopic (UV, IR, MS, 1H and 13C-NMR), elemental, magnetic and physical techniques. The non-electrolytic character of Co2+, Ni2+, and Zn2+ compounds and electrolytic nature of Cu2+ was established by their conductance studies. The energies of Frontier Molecular Orbitals (FMOs) were also used to explore various global and quantum chemical qualities. To find the activity and molecular targets in curing Alzheimer's Disease (AD) and Carbonic Anhydrase II (CA-II) inhibition, Network Pharmacology modeling was used. The prospective targets were predicted using the Swiss Target PredictionR online facility. The Gene CardsR database has been used to find genes linked to AD and CA-II. We also conducted Gene OntologyR (GO) analysis on the intersecting genes targets on active targets of synthesized compounds by DAVID (Database for Annotation, Visualization and Integrated Discovery) Bioinformatics Services using the CytoscapeR program. The in vitro enzyme inhibition assays were done against protease, amylase, acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) while their antimicrobial studies were performed against pathogenic bacterial and fungal species. The antioxidant values, evaluated as 2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing assay power (FRAP) (%) ranged between 51.0±0.11-68.1±0.11% with IC 50 ranging 146.84-196.08 µL/mol. [Display omitted] [ FROM AUTHOR]

Synthesis, Molecular Docking, and Dynamic Simulation Targeting Main Protease (Mpro) of New, Thiazole Clubbed Pyridine Scaffolds as Potential COVID-19 Inhibitors.

Many biological activities of pyridine and thiazole derivatives have been reported, including antiviral activity and, more recently, as COVID-19 inhibitors. Thus, in this paper, we designed, synthesized, and characterized a novel series of N-aminothiazole-hydrazineethyl-pyridines, beginning with a N'-(1-(pyridine-3-yl)ethylidene)hydrazinecarbothiohydrazide derivative and various hydrazonoyl chlorides and phenacyl bromides. Their Schiff bases were prepared from the condensation of N-aminothiazole derivatives with 4-methoxybenzaldehyde. FTIR, MS, NMR, and elemental studies were used to identify new products. The binding energy for non-bonding interactions between the ligand (studied compounds) and receptor was determined using molecular docking against the SARS-CoV-2 main protease (PDB code: 6LU7). Finally, the best docked pose with highest binding energy (8a = -8.6 kcal/mol) was selected for further molecular dynamics (MD) simulation studies to verify the outcomes and comprehend the thermodynamic properties of the binding. Through additional in vitro and in vivo research on the newly synthesized chemicals, it is envisaged that the achieved results will represent a significant advancement in the fight against COVID-19.

A Semantic NoSQL Application Program Interface for Big Data

Complexity, heterogeneity, schemaless-ness, data visualization, and extraction of consistent knowledge from Big Data are the biggest challenges in NoSQL databases. This paper presents a general semantic NoSQL Application Program Interface that integrates and converts NoSQL databases to semantic representation. The generated knowledge base is suitable for visualization and knowledge extraction from different Big Data sources. The authors use a case study of the COVID-19 pandemic prediction and other weather occurrences in various parts of the world to illustrate the suggested API. The Authors find a correlation between COVID-19 spread and deteriorating weather. According to the experimental findings, the API's performance is enough for heterogeneous Big Data.

Pakistan 2021: In pursuit of a pivotal role in post-pandemic South Asia

In 2020, the government of Prime Minister Imran Khan launched an economic diplomacy project titled Economic Outreach Initiative. It aims to unlock Pakistan's growth potential and showcase national trade, tourism and foreign investment capacities through a paradigm shift of foreign policy from geopolitics to geoeconomics. The Khan administration is committed to capitalising on the ongoing strategic partnership with China and to enhancing the relationship with Washington. In parallel, Pakistan intends to strengthen connectivity with South and Central Asian countries. South Asian regional stability is the linchpin to engineering such a transition. The United States' disengagement with Afghanistan and the Taliban's Kabul takeover have offered Islamabad the opportunity to become a pivotal player in the regional scenario. Islamabad's efforts to support the Afghan peace process include consolidating solid relationships with the new rulers in Kabul and adopting a leading role in moulding the future of Afghanistan. These efforts provide impetus to galvanising Pakistan's international legitimacy, enhancing its regional influence and fostering regional stability, allowing investments and flourishing economic relations with partner countries. Similarly, Pakistan eased its tense relations with India and announced, together with New Delhi, a ceasefire in February 2021. In an environment where the Government is unchallenged by a political opposition mainly engaged in planning the general elections of 2023, Pakistan managed to contain the Coronavirus pandemic despite facing a resurgence of internal militancy.

Perception of Security Among the Members of Pro-Defence Organisations in Poland: A Comparison of 2018 and 2022

Straipsnio tikslas - išanalizuoti Lenkijos gynybiniu organizaciju nariu motyvaciją ir saugumo suvokimą. Dėl grėsmiu ir iššūkiu nacionalinio ir tarptautinio saugumo srityje daugialypiškumo būtina panaudoti visas jėgas ir priemones. Tai taip pat taikoma kalbant apie konkrečiu asmenu potencialo panaudojimą, suinteresuotumą ir dalyvavimą valstybės saugumo sistemoje. Lenkijoje dideli vaidmeni atlieka daugybė už gynybą pasisakančiu organizaciju, turinčiu daug nariu, iskaitant jaunimą. Per pastaruosius kelerius metus nutiko nemažai ivykiu, turėjusiu tiesioginės itakos saugumo jausmo suvokimui nacionaliniu ir tarptautiniu mastu. Straipsnyje siekiama atlikti lyginamąją analizę, atsižvelgiant i 2018 ir 2022 m. perspektyvą, remiantis originaliomis atrinktos respondentu grupės apklausomis.Alternate :The article aims to analyse the motivation and perception of security among the members of pro-defence organisations in Poland. The multidimensionality of threats and challenges in the area of national and international security necessitates the use of all forces and means. This also applies to using the potential, interest, and involvement of specific people within the state security system. In the case of Poland, a large role is played by numerous pro-defence organisations with many members, including young people. In the last few years, a large number of events with a direct impact on the sense of national and international security have occurred. This article attempts to perform a comparative analysis by considering the perspectives in 2018 and in 2022, which are based on an original survey of a selected group of respondents.

Geodesic Embedded System for Real-Time Tracking and Communication Offline

Nowadays, hybrid (air and land) systems are applied for solving syndemic problems, which have caused millions of deaths by COVID-19. In support to military and medical communications with tracking in real-time, public, or private security of objects and people, we propose a multiplatform Geodesic Embedded System for Real-Time Tracking and communication offline. The Middleware was built with Encrypted Global Navigation Satellite System (GNSS) and DB async replication. It was built under a client-server architecture of multi-Tiers and logical multilayers, was developed with Nodejs-Express-Angular with Object Relational Mapping and Data Transfer Object with PostgreSQL. Generally, tracking systems with GNSS technology are slow without a base architecture and adequate development tools and require an internet connection in some of their stages. The proposed system was tested with other applications;it used Geoserver and Dockers in two different environments. The results showed its functionality in different situations applied in problems of aeronautic and terrestrial tracking, guaranteeing a projection of personalized geodetic maps, and OpenStreetMap used in an agile way, efficient, and secure communication in real-time. The proposed architecture allows native development, integration of new modules, and cross-platform implementation in an easy way, and a cellular transceiver with 94.6% of efficiency. The proposed architecture, permit to use the application in different platforms with the same configuration. [ FROM AUTHOR]

Modelamiento de tópicos para identificar patrones en la investigación cientíifica del Covid-19

Presentamos un modelo de tópicos basado en el método asignación latente de Dirichlet (LDA, por sus siglas en inglés) con el objetivo de examinar patrones en la investigación científica del Covid--19 teniendo en cuenta las publicaciones indexadas en la base datos especializada PubMed. Se toman 4928 resumenes científicos publicados durante el primer semestre de 2020. Se ajusta un modelo LDA utilizando dos tópicos. El primer tópico corresponde a factores de riesgo, severidad y mortalidad por infección viral, mientras que el segundo al impacto de las infecciones respiratorias en la salud pública. La clasificación propuesta brinda una visión global sobre las dos tendencias de investigación presentes a la fecha en la que el análisis tiene lugar. Adicionalmente, los resultados señalan que la aplicación de la metodología propuesta provee un camino para direccionar y hacer más eficiente la revisión bibliográfica en el contexto académico.Alternate : We consider a topic modeling approach using latent Dirichlet allocation (LDA) methods aiming to examine patterns in the scientific research of Covid-19 using publications indexed in the PubMed database. A total of 4928 scientific s published during the first semester of 2020 are taken into account. An LDA model is fitted using two topics. The first topic corresponds to risk factors, severity, and mortality due to viral infection, whereas the second is the impact of respiratory illnesses on public health. Our classification provides a global overview of these two research trends from the moment the analysis takes place. Additionally, our findings suggest that the systematic application of the proposed methodology provides a way to address and make more efficient the bibliographic review in academic contexts.

Synthesis, characterization, molecular docking and biological evaluation of Schiff Base derivatives of cefpodoxime.

Synthesis of new Cefpodoxime derivatives via Schiff Bases mechanism and the efficiency of their antimicrobial and antiviral activities were addressed. They were analyzed for structural validation by using spectroscopic techniques using FTIR, 1HNMR, and 13CNMR. Molecular docking against IBV Virus papain-like protease (PLPro) was done with Auto dock tools against compounds having excellent IC50 values against IBV (Corona Class) virus. All derivatives showed strong zone of inhibition ranges from (55 ± 2.0 to 70 ± 0.8 mm) against E. coli. Compounds 1,2,4 and 6 derivatives showed remarkable activity against Stenotrophomonas maltophilia and Serratia marcescens. But For most the newly synthesized derivatives C 1 (64 ± 1.60), C 3 (32 ± 0.80), and C 8 (64 ± 1.60) showed potential IC50 values against two variants of Corona class viruses i.e. Avian Influenza (H9) and Avian corona (IBV) viruses. The current study revealed that newly synthesized Schiff Bases possessed strong anti-viral potential. Further studies may make a breakthrough in medical sciences to tackle latest challenges such as Corona Virus Diseases.

"Who can help me?": Knowledge Infused Matching of Support Seekers and Support Providers during COVID-19 on Reddit

During the ongoing COVID-19 crisis, subreddits on Reddit, such as r/Coronavirus saw a rapid growth in user's requests for help (support seekers - SSs) including individuals with varying professions and experiences with diverse perspectives on care (support providers - SPs). Currently, knowledgeable human moderators match an SS with a user with relevant experience, i.e, an SP on these subreddits. This unscalable process defers timely care. We present a medical knowledge-infused approach to efficient matching of SS and SPs validated by experts for the users affected by anxiety and depression, in the context of with COVID-19. After matching, each SP to an SS labeled as either supportive, informative, or similar (sharing experiences) using the principles of natural language inference. Evaluation by 21 domain experts indicates the efficacy of incorporated knowledge and shows the efficacy the matching system.