On the spectral response of a taiji-CROW device.

Physical systems with topological properties are robust against disorder. However, implementing them in integrated photonic devices is challenging because of the various fabrication imperfections and/or limitations that affect the spectral response of their building blocks. One such feature is strong backscattering due to the surface wall roughness of the waveguides, which can flip the propagating modes to counterpropagating modes and destroy the desired topological behavior. Here, we report a study on modeling, designing and testing an integrated photonic structure based on a sequence of two taiji microresonators coupled with a middle link microresonator (a taiji-CROW device, where CROW stands for coupled resonator optical waveguides). Our study provides design constraints to preserve the ideal operation of the structure by quantifying a minimum ratio between the coupling coefficients and the backscattering coefficients. This ratio is valuable to avoid surface roughness problems in designing topological integrated photonic devices based on arrays of microresonators.

Recent Advances of Transition Metal Dichalcogenides-Based Materials for Energy Storage Devices, in View of Monovalent to Divalent Ions.

The fast growth of electrochemical energy storage (EES) systems necessitates using innovative, high-performance electrode materials. Among the various EES devices, rechargeable batteries (RBs) with potential features like high energy density and extensive lifetime are well suited to meet rapidly increasing energy demands. Layered transition metal dichalcogenides (TMDs), typical two dimensional (2D) nanomaterial, are considered auspicious materials for RBs because of their layered structures and large specific surface areas (SSA) that benefit quick ion transportation. This review summarizes and highlights recent advances in TMDs with improved performance for various RBs. Through novel engineering and functionalization used for high-performance RBs, we briefly discuss the properties, characterizations, and electrochemistry phenomena of TMDs. We summarised that engineering with multiple techniques, like nanocomposites used for TMDs receives special attention. In conclusion, the recent issues and promising upcoming research openings for developing TMDs-based electrodes for RBs are discussed.

The Emergence of 2D MXenes Based Zn-Ion Batteries: Recent Development and Prospects.

Rechargeable zinc-ion batteries (ZIBs) with exceptional theoretical capacity have garnered significant interest in large-scale electrochemical energy storage devices due to their low cost, abundant material, inherent safety, high specific energy, and ecofriendly nature. Metal carbides/nitrides, known as MXenes, have emerged as a large family of 2D transition metal carbides or carbonitrides with excellent properties, e.g., high electrical conductivity, large surface functional groups (e.g., F, O, and OH), low energy barriers for the diffusion of electrolyte ions with wide interlayer spaces. After a decade of effort, significant development has been achieved in the synthesis, properties, and applications of MXenes. Thus, it has opened up various exciting opportunities to construct advanced MXene-based nanostructures for ZIBs with excellent specific energy and power. Herein, this review summarizes the advances across multiple synthesis routes, related properties, morphological and structural characteristics, and chemistries of MXenes for ZIBs. The recent development of MXene-based electrodes is introduced, and electrolytes for ZIBs are elucidated in detail. MXene-based rocking chair ZIBs, strategies to enhance the performance of MXene-based cathodes, suppress the dendrites in MXene-based anodes, and MXene-based flexible ZIBs are pointed out. A rational design and modification of the MXenes as well as the production of composites with metal oxides exhibits promise in solving issues and enhancing the electrochemical performance of ZIBs. Finally, the present challenges and future prospects for MXene-based ZIBs are discussed.

Illness perception about hepatitis C virus infection: a cross-sectional study from Khyber Pakhtunkhwa Pakistan.

BACKGROUND: Hepatitis C virus (HCV) infection is a debilitating chronic health problem and can be fatal if left untreated. Illness perceptions are self-manifested beliefs that influence the ability of individuals to cope with their disease and perceive it as manageable or threatening condition. Limited evidence is available from low resource settings regarding patient perception about HCV. In this study, we aimed to assess the perception of individuals with HCV, the impact of their sociodemographic and clinical characteristics on their HCV perception, and its link to patient-oriented treatment outcomes. METHODS: A cross-sectional survey was undertaken enrolling individuals with HCV who attended Hepatitis C clinics at two hospitals of Khyber Pakhtunkhwa, Pakistan. Illness perception was measured using Brief Illness Perception Questionnaire (BIPQ). Descriptive statistics, Kruskal Wallis tests and Mann Whitney U tests were performed to study patient sociodemographic and clinical characteristics and to analyze the questionnaire results. Multivariable linear regression was used to assess determinants associated with perception scores. RESULTS: Participants represented poor HCV perception and their overall mean BIPQ score was 43.35, SD = 13.15. Participants had a low degree of understanding about their illness (mean coherence score = 2.92, SD = 1.85). Individuals with more than four years, compared to less than one year, of estimated HCV infection were more likely to view that their illness would continue (mean timeline score = 6.27, SD = 2.50 versus 5.36, SD = 2.53; respectively, p < 0.01). Similarly, individuals with hepatic cirrhosis, compared to without, were more likely to attribute symptoms to their disease (mean identity score = 5.48, SD = 2.14 versus 4.89, SD = 2.38; respectively, p = 0.04). Female participants reported higher degrees at which the illness affected them emotionally (i.e., emotional representation) and lower coherence about HCV than males (p = 0.04 and 0.006, respectively). Individuals who did not achieve sustained virological response 24 weeks after treatment with interferon-based therapy, compared to treatment naïve individuals, reported lower trust in being successfully treated with newer anti-HCV agents (i.e., direct acting antivirals) (p = 0.029). However, multivariable linear regression revealed that no sociodemographic or clinical determinants were associated with a higher BIPQ score (i.e., more threatening, or negative perceptions). CONCLUSION: Individuals with HCV in Pakistan generally report threatening or negative views about HCV infection. Lack of trust in treatment efficacy was also apparent, especially in those who experienced failed anti-HCV treatments in the past. Healthcare professionals should consider these perceptions when treating individuals with HCV to optimize their compliance by aligning their perception with the high effectiveness of current anti-HCV therapies.

The changing contours of global value chains post-COVID: Evidence from the Commonwealth.

The COVID-19 pandemic emphasised the global value chains (GVCs) debate by focussing on whether gains from GVC participation outweigh firms associated risks of demand and supply shocks amid rising protectionism. This paper bridges the gap between the international trade and management literature by examining the impact of COVID-19 on Commonwealth countries, an area that has received scant attention in academic literature. Using the Eora database, we simulate scenarios to examine Commonwealth countries' participation in GVCs post-COVID. We draw on the transaction cost economics (TCE) theory to develop a framework that investigates whether growing protectionism, associated with reshoring, decoupling and nearshoring, could potentially affect the constellation and participation of Commonwealth countries in GVCs post-COVID. Results show that trade protectionism is likely to impact the supply chains and lead to GVC reconfiguration, which could offer opportunities for the Commonwealth countries and firms to potentially gain following the geographical redistribution of suppliers.

Comparison of Efficacy of Topical Betamethasone Dipropionate and Topical Minoxidil in Patients With Alopecia Areata.

Background and objective Alopecia areata (AA) is a reiterative and nonscarring type of hair loss that can affect any hairy area of the body, particularly the scalp. It manifests as patchy or confluent hair loss with variations in demographics and ethnicity. There are numerous treatment options available, including topical and systemic steroids, topical minoxidil, dithranol, tacrolimus, psoralen and ultraviolet therapy (PUVA), contact immunotherapy, and oral immunosuppressive drugs. However, no previous contrast for efficacy is present between the topical betamethasone versus topical minoxidil alone in our population. This study aims to compare the efficacy of topical betamethasone dipropionate versus topical minoxidil in patients with AA. Methodology A nonrandomized controlled study was conducted at the Department of Dermatology, Jinnah Hospital Lahore, incorporating the data of patients between July 26, 2016, and January 26, 2017, after obtaining institutional ethical approval. One hundred patients with alopecia, either on the scalp or any other hairy part, from both genders, aged between 18 and 50 years, were included in the study. Two groups were created, and patients were assigned to these groups based on the clinician's choice. Group A patients were administered betamethasone dipropionate (0.05%) lotion twice daily on affected areas for 12 weeks. Group B patients were administered minoxidil (5%) solution twice daily on affected areas for 12 weeks. A four-week follow-up plan was followed. A five-point scale score system was used for alopecia grading. After 12 weeks, the hair regrowth score (RGS) was used to compare the efficacy of treatment between the two groups. Results A total of 100 patients with grades S1 to S3 AA of less than three months duration were enrolled. Two groups were created, with 50 patients in each group. The mean age in Group A was 29.08 ± 6.51 years, while in Group B, it was 29.38 ± 6.62 years. In Group A, there were 76% males and 24% females, while in Group B, there were 74% males and 26% females. Comparison of efficacy of topical betamethasone dipropionate versus topical minoxidil in patients with AA demonstrated a greater efficacy of 74% (Grade 3 and Grade 4 responses) in Group A, while in Group B, only 42% of patients showed efficacy. A statistically significant difference was found, with a P-value of 0.001. No serious side effects were noted. Conclusions Our study concluded that topical betamethasone dipropionate (0.05%) lotion has statistically significantly higher efficacy compared to topical minoxidil (5%) solution in patients with AA.

Chitosan and carbon nitride doped barium hydroxide nanoparticles served as dye degrader and bactericidal potential: A molecular docking study.

Chitosan (CS) and different concentration of graphitic carbon nitride (g-C3N4) (0.02 wt% and 0.04 wt%) doped barium hydroxide (Ba(OH)2) nanoparticles (NPs) were harvested through co-precipitation route. Degradation of the potentially harmful methylene blue (MB) dye and evaluation of the antibacterial potential of the produced CS/g-C3N4-doped Ba(OH)2 NPs were the primary objectives of this study. In addition, the produced NPs were analyzed through structural, optical and morphological techniques to evaluate optical features, phase formation, elemental composition, functional groups presence, surface morphology, crystallinity, and interlayer spacing. The photocatalytic activity was assessed against the degradation of MB by varying pH, whereas Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) pathogens were utilized to determine bactericidal potential in terms of inhibition zone (mm) measured through Vernier caliper. Highly (4 %) CS/g-C3N4-doped Ba(OH)2 NPs explored effective degradation and antibacterial results as 89.39 % in neutral medium and 7.85 mm against E. coli pathogens, respectively. In silico, molecular docking studies against DNA gyrase and ß-lactamase enzyme from both E. coli and S. aureus were performed to rationale mechanism governing the anti-bacterial potential of these synthesized NPs.

Assessment of catalytic, antimicrobial and molecular docking analysis of starch-grafted polyacrylic acid doped BaO nanostructures.

The removal of cationic dyes from water has received a great attention of researchers considering their influence on environment and ecosystem. In current work, starch-grafted-poly acrylic acid (St-g-PAA) doped BaO nanostrucutures have been synthesized by co-precipitation approach. The aim of this research was to reduce the harmful methylene blue dye and evaluate the antibacterial activity of St-g-PAA doped BaO. XRD spectra exhibited the tetragonal structure of BaO and no variations occurred upon doping. The optical properties of St-g-PAA doped BaO have been evaluated by UV-Vis spectrophotometer. The existence of a dopant in the product was verified using EDS spectroscopy. TEM revealed the formation of cubic-shaped NPs of BaO and upon the addition of St-g-PAA, a few nanorod-like structures. The higher concentration of St-g-PAA doped BaO exhibit a remarkable reduction of methylene blue in a basic environment. Furthermore, St-g-PAA doped BaO revealed higher antimicrobial efficacy against Staphylococcus aureus in comparison to Escherichia coli. In silico studies were conducted against enoyl-[acylcarrier-protein] reductase (FabI) and beta-lactamase enzyme to evaluate the potential of both St-g-PAA and St-g-PAA doped BaO nanocomposites as their inhibitors and to rationalize their possible mode of action.

Graphitic-C3N4/chitosan-doped NiO nanostructure to treat the polluted water and their bactericidal with in silico molecular docking analysis.

Different concentrations (2 and 4 wt%) of graphite carbon nitride (g-C3N4) was doped into fixed amount of chitosan (CS) and nickel oxide (NiO) nanoparticles (NPs) via a co-precipitation route. The aim of study is to remove the pollutants from wastewater through catalytic activity (CA) and determine the bactericidal activities of synthesized products. X-ray diffraction pattern confirmed the cubic structure of NiO NPs and peak shifted to higher angle upon g-C3N4 doping. Fourier transform infrared spectroscopy revealed the existence of bending and stretching vibration mode. The absorption decreased gradually accompanied blue-shift and assessed bandgap energy increased upon doping. The high resolution transmission electron microscopy micrographs confirmed the formation of cubic-shaped NPs and elongated nanorods were seen for NiO and co-doped NiO. The catalytic efficiency of samples was examined using methylene blue (MB) in the presence of reducing agent. A remarkable dye de-colorization was confirmed with a g-C3N4 and CS doping; moreover, the bactericidal efficacy compared to Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) was observed as 3.15 and 13.8 mm, respectively. In silico, molecular docking investigations targeting against b-lactamaseS. aureus and FabHE. coli enzymes assisted to elaborate the mechanism underlying microbicidal action of the NPs.

Strontium-doped chromium oxide for RhB reduction and antibacterial activity with evidence of molecular docking analysis.

The emergence of multi-drug resistance (MDR) in aquatic pathogens and the presence of cationic dyes are the leading causes of water contamination on a global scale. In this context, nanotechnology holds immense promise for utilizing various nanomaterials with catalytic and antibacterial properties. This study aimed to evaluate the catalytic and bactericidal potential of undoped and Sr-doped Cr2O3 nanostructures (NSs) synthesized through the co-precipitation method. In addition, the morphological, optical, and structural properties of the resultant NSs were also examined. The optical bandgap energy of Cr2O3 has been substantially reduced by Sr doping, as confirmed through extracted values from absorption spectra recorded by UV-Vis studies. The field-emission scanning electron microscopy (FE-SEM) and transmission electron microscopy (TEM) micrographs illustrate that the composition of Cr2O3 primarily consisted of agglomerated, irregularly shaped NSs with a morphology resembling nanoflakes. Moreover, the presence of Sr in the lattice of Cr2O3 increased the roughness of the resulting NSs. The catalytic activity of synthesized NSs was analyzed by their reduction ability of Rhodamine B (RhB) dye in the dark under different pH conditions. Their antibacterial activity was evaluated against MDR Escherichia coli (E. coli). Sr doping increased antibacterial efficiency against MDR E. coli, as indicated by inhibition zone measurements of 10.15 and 11.75 mm at low and high doses, respectively. Furthermore, a molecular docking analysis was conducted to determine the binding interaction pattern between NSs and active sites in the target cell protein. The findings corroborated antimicrobial test results indicating that Sr-Cr2O3 is the most effective inhibitor of FabH and DHFR enzymes.

Corrigendum: Strontium-doped chromium oxide for RhB reduction and antibacterial activity with evidence of molecular docking analysis.

[This corrects the article DOI: 10.3389/fchem.2023.1167701.].

Anomalous catalytic and antibacterial activity confirmed by molecular docking analysis of silver and polyacrylic acid doped CeO2 nanostructures.

This research presents the novel synthesis of CeO2 nanostructures (NSs) doped with a fixed amount of capping agent (polyacrylic acid-PAA) and different concentrations (0.01 and 0.03) of silver (Ag). This work aimed to examine the catalytic and antibacterial efficacy with evidential molecular docking analysis of Ag/PAA doped CeO2. Systematic characterization was used to analyze the effect of Ag and a capping agent on crystal structure, morphology, absorbance wavelength, and the exciton recombination rate of CeO2. The silver metal and capping agent (PAA) were added into CeO2 to reduce the size of NSs, enhancing the catalytic efficacy. These binary dopants (Ag-PAA) based CeO2 revealed remarkable results for catalytic de-colorization of rhodamine B dye and antimicrobial potential as the dopants provide more active sites. Notably, (0.03) Ag/PAA doped CeO2 NSs exhibited a substantial catalytic reduction (98.9%) of rhodamine B dye in an acidic medium. The higher doped CeO2 revealed a significant inhibition zone (3.75 mm) against Escherichia coli at maximal concentration. Furthermore, in silico docking showed the possible inhibitory impact of produced nanomaterials on the fatty acid biosynthesis enzymes FabI and FabH.

Gastrointestinal Dysbiosis in Neuro-Critically Ill Patients: A Systematic Review of Case-Control Studies.

The human gastrointestinal tract (GIT) has a rich and pre-programmed microbiome. This microbiome is essential for physiological functions such as digestion, immunity, metabolism, and structural integrity, and of prime concern to us in conducting this study is the nervous system communication. This two-way communication between the GIT and central nervous system (CNS) is known as the gut-brain axis (GBA) and has implications for neurocritical disease. A change in any factor relating to this microbiome is known as gut dysbiosis; this can lead to aberrant communication through the GBA and in turn, can contribute to disease states. The primary objective of this study is to determine the cause-specific dysbiotic organisms in neuro-critically ill patients and their effects. We performed this study by searching published literature as per Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines. Studies that defined gastrointestinal dysbiosis in neuro-critically ill patients were retrieved using Boolean search from 2000 to 2023 via PubMed and Google Scholar and narrowed the results down to five prospective case-control studies. We performed their quality assessment. The results concluded that in neurocritical illnesses such as encephalitis, brain tumors, intracerebral hemorrhage, and ischemic stroke, fluctuations in specific microbiota correlated with disease severity and prognosis. Moreover, the inhabiting population of dysbiotic organisms in neuro-critically ill patients were different in different diseases and there were no similarities in the composition of gut microbiota in these diseases. Taking stroke patients as an example; increased Enterobacteriaceae and lower Lachnospiraceae microbiome levels were found in patients with a higher stroke dysbiosis index (SDI). Those patients who developed stroke-associated pneumonia (SAP) displayed higher levels of Enterococcus species. In conclusion, dysbiosis has a major effect on neuro-critically ill patients' disease states and dysbiotic organisms can be used as a biomarker for disease. Further prospective studies on this topic are warranted for potential neurological and prognostic correlations.

Toward Efficient Bactericidal and Dye Degradation Performance of Strontium- and Starch-Doped Fe2O3 Nanostructures: In Silico Molecular Docking Studies.

In this study, various concentrations of strontium (Sr) into a fixed amount of starch (St) and Fe2O3 nanostructures (NSs) were synthesized with the co-precipitation approach to evaluate the antibacterial and photocatalytic properties of the concerned NSs. The study aimed to synthesize nanorods of Fe2O3 with co-precipitation to enhance the bactericidal behavior with dopant-dependent Fe2O3. Advanced techniques were utilized to investigate the structural characteristics, morphological properties, optical absorption and emission, and elemental composition properties of synthesized samples. Measurements via X-ray diffraction confirmed the rhombohedral structure for Fe2O3. Fourier-transform infrared analysis explored the vibrational and rotational modes of the O-H functional group and the C=C and Fe-O functional groups. The energy band gap of the synthesized samples was observed in the range of 2.78-3.15 eV, which indicates that the blue shift in the absorption spectra of Fe2O3 and Sr/St-Fe2O3 was identified with UV-vis spectroscopy. The emission spectra were obtained through photoluminescence spectroscopy, and the elements in the materials were determined using energy-dispersive X-ray spectroscopy analysis. High-resolution transmission electron microscopy micrographs showed NSs that exhibit nanorods (NRs), and upon doping, agglomeration of NRs and nanoparticles was observed. Efficient degradations of methylene blue increased the photocatalytic activity in the implantation of Sr/St on Fe2O3 NRs. The antibacterial potential for Escherichia coli and Staphylococcus aureus was measured against ciprofloxacin. E. coli bacteria exhibit inhibition zones of 3.55 and 4.60 mm at low and high doses, respectively. S. aureus shows the measurement of inhibition zones for low and high doses of prepared samples at 0.47 and 2.40 mm, respectively. The prepared nanocatalyst showed remarkable antibacterial action against E. coli bacteria rather than S. aureus at high and low doses compared to ciprofloxacin. The best-docked conformation of the dihydrofolate reductase enzyme against E. coli for Sr/St-Fe2O3 showed H-bonding interactions with Ile-94, Tyr-100, Tyr-111, Trp-30, ASP-27, Thr-113, and Ala-6.

Catalytic evaluation and in vitro bacterial inactivation of graphitic carbon nitride/carbon sphere doped bismuth oxide quantum dots with evidential in silico analysis.

Herein, Bi2O3 quantum dots (QDs) have been synthesized and doped with various concentrations of graphitic carbon nitride (g-C3N4) and a fixed amount of carbon spheres (CS) using a co-precipitation technique. XRD analysis confirmed the presence of monoclinic structure along the space group P21/c and C2/c. Various functional groups and characteristic peaks of (Bi-O) were identified using FTIR spectra. QDs morphology of Bi2O3 showed agglomeration with higher amounts of g-C3N4 by TEM analysis. HR-TEM determined the variation in the d-spacing which increased with increasing dopants. These doping agents were employed to reduce the exciting recombination rate of Bi2O3 QDs by providing more active sites which enhance antibacterial activity. Notably, (6 wt%) g-C3N4/CS-doped Bi2O3 exhibited considerable antimicrobial potential in opposition to E. coli at higher values of concentrations relative to ciprofloxacin. The (3 wt%) g-C3N4/CS-doped Bi2O3 exhibits the highest catalytic potential (97.67%) against RhB in a neutral medium. The compound g-C3N4/CS-Bi2O3 has been suggested as a potential inhibitor of ß-lactamaseE. coli and DNA gyraseE. coli based on the findings of a molecular docking study that was in better agreement with in vitro bactericidal activity.

Knowledge, Adherence, and Perception of Patients on Maintenance Hemodialysis to Treatment Regimens at a Tertiary Care Hospital in Pakistan.

Background The management of end-stage renal disease (ESRD) demands meticulous adherence to treatment regimens, encompassing hemodialysis (HD) sessions, medication protocols, dietary guidelines, and fluid restrictions. The intricate interplay of factors impacting treatment adherence warrants comprehensive exploration, particularly within Pakistan. Objective To assess knowledge, adherence, and perception regarding the treatment regimens and their determinants among ESRD patients. Methodology Employing a nonprobability, consecutive sampling method, this prospective, cross-sectional study was conducted in July and August 2023 at Lahore General Hospital, Lahore, Pakistan. It exclusively enrolled adult patients with a minimum three-month history of hemodialysis. Thorough demographic data were collected, followed by the meticulous administration of a translated version of the End Stage Renal Disease-Adherence Questionnaire (ESRD-AQ) through face-to-face interviews in the native language. IBM SPSS Statistics for Windows, Version 26 (released 2019; IBM Corp., Armonk, New York, United States) was used to acquire descriptive statistics, as well as Pearson's and Spearman's correlations and univariate and multivariate regression analysis. Results The study encompassed 119 patients, with a mean age of 43.13 ± 14.99 years. Adherence scores revealed means of 921.83 ± 28.37 for males and 865.18 ± 28.81 for females, out of 1200. Notably, only 10.1% demonstrated good adherence, 31.9% displayed moderate adherence, and 58% exhibited poor adherence. A statistically significant association emerged between better adherence and access to personal transportation (ß=-0.225; 95% CI -178.24 to -20.77, p=0.014), with no other demographic factors predicting adherence. Conclusion The study underscores the sobering reality of minimal optimal adherence. Chief impediments include anxiety, alongside challenges such as fistula complications, financial constraints, transportation barriers, and inadequate counseling and motivation. Evidently, robust patient education, sustained motivation, and unwavering support from healthcare providers and institutional entities are imperative to surmount the multifaceted barriers that compromise treatment adherence.

An anatomy of the impact of COVID-19 on the global and intra-Commonwealth trade in goods.

This article employs gravity modeling to examine the effect of COVID-19 on global and intra-Commonwealth trade. It uses bilateral monthly exports, number of COVID-19 cases and deaths and the stringency of measures. The main novelty is the use of price indices as proxies for multilateral resistance terms, which allow us to identify, supply, and demand effects of COVID-19 on bilateral trade. The incidence of COVID-19 impacts Commonwealth trade flows, the effect varies with the development level. High numbers of COVID-19 cases, including deaths, in low-income importers reduced Commonwealth exports unlike high-income importers that show higher exports. The incidence of COVID in an exporters' neighbouring countries impacted trade and restrictions in high-income countries increased Commonwealth trade. Short-term trends project a negative change in both exports and imports of Commonwealth countries.

Highly Efficient Industrial Dye Degradation, Bactericidal Properties, and In Silico Molecular Docking Analysis of Ag/Cellulose-Doped CuO Nanostructures.

In this research, CuO nanostructures doped with Ag and cellulose nanocrystals (CNC) were synthesized using a facile coprecipitation technique. In this work, we doped Ag into fixed quantities of CNC and CuO to improve the photocatalytic, catalytic, and antibacterial activity. It was noted that catalytic activity increased upon doping, which was attributed to the formation of nanorods and a pH effect, while the reverse trend was observed in photocatalytic activity. The addition of Ag and CNC dopants into CuO improved the bactericidal efficacy for S. aureus and E. coli. In addition, to obtain insight into the possible mechanism behind their biocidal effects, molecular docking studies were conducted against specific enzyme targets: namely, dihydrofolate reductase from E. coli and DNA gyrase from S. aureus. This study suggested that codoped CuO could be highly efficient in the cleaning of polluted water and antibacterial applications.

Bactericidal action and molecular docking studies of catalytic Cu-doped NiO composited with cellulose nanocrystals.

Synthesis of Cu-doped NiO composited with cellulose nanocrystals (CNC) was carried out by co-precipitation method. The aim of this study is to investigate the catalytic, antibacterial and molecular docking studies of prepared samples. XRD patterns confirmed rhombohedral structure of synthesized nanostructures with gradual increase in crystallite size with doping. The morphology as well as interlayer spacing was evaluated with HRTEM while functional groups presence in dopant-free and doped nanostructures was confirmed using FTIR spectra. Both CNC/NiO composite and Cu-doped CNC/NiO showed higher catalytic potential compared to dopant-free NiO, while Cu-doped CNC/NiO nanostructures exhibited significant potential for use in industrial dye degradation applications. Besides this, CNC/NiO composite showed good antibacterial activity against Escherichia coli (E. coli) bacteria and its bacterial activity increased with Cu doping. Furthermore, molecular docking predictions against dihydrofolate reductase and DNA gyrase enzyme confirmed interaction of NiO NPs, CNC/NiO and Cu-doped CNC/NiO inside active pockets and showed good agreement with in vitro bactericidal activity.