Surface-Functionalized Magnetic Silica-Malachite Tricomposite (Fe-M-Si tricomposite): A Promising Adsorbent for the Removal of Cypermethrin.

This study assessed the efficacy of adsorption for eliminating the agricultural pesticide cypermethrin (CP) from wastewater using various adsorbents: silica, malachite, and magnetite. Magnetic nanocomposites (NCs) (with varying amounts of Fe3O4 0.1, 0.25, 0.5, 1.0, and 1.5 wt/wt %) were synthesized, including Fe3O4 nanoparticles (NPs), bicomposites, and tricomposites, calcined at 300 and 500 °C, and then tested for CP removal. The study was conducted in two phases, with the objective of initially assessing how effectively each individual NP performed and then evaluating how effectively the NCs performed when used for the adsorption of CP. Notably, the Fe3O4-malachite combination exhibited superior CP removal, with the 0.25-Fe-M NC achieving the highest adsorption at 635.4 mg/g. This success was attributed to the large surface area, magnetic properties of Fe3O4, and adsorption capabilities of malachite. The Brunauer-Emmett-Teller (BET) isotherm analysis indicated that the NCs had potential applications in adsorption and separation processes. The scanning electron microscopy and transmission electron microscopy revealed the spherical, irregular shaped morphology of the synthesized NPs and NCs. However, the X-ray diffraction (XRD) pattern of surface functionalized materials such as surface functionalized malachite [Cu2CO3(OH)2] with Fe3O4 and SiO2 may be complicated by the specific functionalization method used and the relative amounts and crystallographic orientations of each component. Therefore, careful interpretation and analysis of the XRD pattern, along with other techniques, are necessary for accurate identification and characterization of the functionalized material. The originality of this study lies in its comprehensive investigation of several adsorbents and NCs for CP removal at neutral pH. The innovation stems from the synergistic action of Fe3O4 and malachite, which results in improved CP removal due to their combined surface properties and magnetic characteristics. The application of magnetic NCs in adsorption and separation, as validated by BET isotherm analysis, highlights the potential breakthrough in addressing pesticide contamination.

Use of ginger extract and bacterial inoculants for the suppression of Alternaria solani causing early blight disease in Tomato.

Early blight (EB), caused by Alternaria solani, is a serious problem in tomato production. Plant growth-promoting rhizobacteria promote plant growth and inhibit plant disease. The present study explored the bio-efficacy of synergistic effect of rhizobacterial isolates and ginger powder extract (GPE) against tomato EB disease, singly and in combination. Six fungal isolates from symptomatic tomato plants were identified as A. solani on the basis of morphological features i.e., horizontal septation (6.96 to 7.93 µm), vertical septation (1.50 to 2.22 µm), conidia length (174.2 to 187.6 µm), conidial width (14.09 to 16.52 µm), beak length (93.06 to 102.26 µm), and sporulation. Five of the twenty-three bacterial isolates recovered from tomato rhizosphere soil were nonpathogenic to tomato seedlings and were compatible with each other and with GPE. Out of five isolates tested individually, three isolates (St-149D, Hyd-13Z, and Gb-T23) showed maximum inhibition (56.3%, 48.3%, and 42.0% respectively) against mycelial growth of A. solani. Among combinations, St-149D + GPE had the highest mycelial growth inhibition (76.9%) over the untreated control. Bacterial strains molecularly characterized as Pseudomonas putida, Bacillus subtilis, and Bacillus cereus and were further tested in pot trials through seed bacterization for disease control. Seeds treated with bacterial consortia + GPE had the highest disease suppression percentage (78.1%), followed by St-149D + GPE (72.2%) and Hyd-13Z + GPE (67.5%). Maximum seed germination was obtained in the bacterial consortia + GPE (95.0 ± 2.04) followed by St-149D + GPE (92.5 ± 1.44) and Hyd-13Z + GPE (90.0 ± 2.04) over control (73.8 ± 2.39) and chemical control as standard treatment (90.0 ± 2). Ginger powder extracts also induce the activation of defence-related enzymes (TPC, PO, PPO, PAL, and CAT) activity in tomato plants. These were highly significant in the testing bacterial inoculants against A. solani infection in tomato crops.

Recent trends and perspectives in the application of metal and metal oxide nanomaterials for sustainable agriculture.

Sustainable ecosystem management leads to the use of eco-friendly agricultural techniques for crop production. One of them is the use of metal and metal oxide nanomaterials and nanoparticles, which have proven to be a valuable option for the improvement of agricultural food systems. Moreover, the biological synthesis of these nanoparticles, from plants, bacteria, and fungi, also contributes to their eco-friendly and sustainable characteristics. Nanoparticles, which vary in size from 1 to 100 nm have a variety of mechanisms that are safer and more efficient than conventional fertilizers. Their usage as fertilizers and insecticides in agriculture is gaining favor in the scientific community to maximize crop output. More studies in this field will increase our understanding of this new technology and its broad acceptance in terms of performance, affordability, and environmental protection, as certain nanoparticles may outperform conventional fertilizers and insecticides. Accordingly, to the information gathered in this review, nanoparticles show remarkable potential for enhancing crop production, improving soil quality, and protecting the environment, however, metal and metal oxide NPs are not widely employed in agriculture. Many features of nanoparticles are yet left over, and it is necessary to uncover them. In this sense, this review article provides an overview of various types of metal and metal oxide nanoparticles used in agriculture, their characterization and synthesis, the recent research on them, and their possible application for the improvement of crop productivity in a sustainable manner.

Improved photocatalytic decolorization of reactive black 5 dye through synthesis of graphene quantum dots-nitrogen-doped TiO2.

Graphene quantum dots (GQDs), a new solid-state electron transfer material was anchored to nitrogen-doped TiO2 via sol gel method. The introduction of GQDs effectively extended light absorption of TiO2 from UV to visible region. GQD-N-TiO2 demonstrated lower PL intensity at excitation wavelengths of 320 to 450 nm confirming enhanced exciton lifespan. GQD-N-TiO2-300 revealed higher surface area (191.91m2 g-1), pore diameter (1.94 nm), TEM particle size distribution (4.88 ± 1.26 nm) with lattice spacing of 0.45 nm and bandgap (2.91 eV). In addition, GQDs incorporation shifted XPS spectrum of Ti 2p to lower binding energy level (458.36 eV), while substitution of oxygen sites in TiO2 lattice by carbon were confirmed through deconvolution of C 1 s spectrum. Photocatalytic reaction followed the pseudo first order reaction and continuous reductions in apparent rate constant (Kapp) with incremental increase in RB5 concentration. Langmuir-Hinshelwood model showed surface reaction rate constants KC = 1.95 mg L-1 min-1 and KLH = 0.76 L mg-1. The active species trapping, and mechanism studies indicated the photocatalytic decolorization of RB5 through GQD-N-TiO2 was governed by type II heterojunction. Overall, the photodecolorization reactions were triggered by the formation of holes and reactive oxygen species. The presence of •OH, 1O2, and O2• during the photocatalytic process were confirmed through EPR analysis. The excellent photocatalytic decolorization of the synthesized nanocomposite against RB5 can be ascribed to the presence of GQDs in the TiO2 lattice that acted as excellent electron transporter and photosensitizer. This study provides a basis for using nonmetal, abundant, and benign materials like graphene quantum dots to enhance the TiO2 photocatalytic efficiency, opening new possibilities for environmental applications.

Visible Light-Induced Reactive Yellow 145 Discoloration: Structural and Photocatalytic Studies of Graphene Quantum Dot-Incorporated TiO2.

Visible light-induced photocatalytic treatment of organic waste is considered a green and efficient route. This study explored the structural and photocatalytic performance of graphene quantum dot (GQD)-incorporated TiO2 nanocomposites to treat reactive yellow 145 (RY145) dye. For the effective removal of the RY145, efforts were made to better understand the kinetics of the process and optimization of the treatment parameters. Different GQD-doped TiO2 nanocomposites were synthesized employing the sol-gel method. Physicochemical characteristics of the synthesized nanocomposites were studied through FTIR, XRD, UV-visible spectroscopy, SEM, and EDX. Screening studies were conducted for synthesis and reaction optimization. The results indicated that GQD-TiO2 significantly enhanced the photocatalytic discoloration for RY145 dye. Among the synthesized nanocomposites, 15GQD-TiO2 calcined at 300 exhibited 99.3% RY145 discoloration in 30 min under visible light irradiation. Following the pseudo-first-order reaction, the photocatalytic reaction constant K app progressively declined with an increase in the concentration of RY145. The heterogeneous reaction system conformed to the Langmuir-Hinshelwood isotherm, as indicated by the K C (1.08 mg L-1 min-1) and the K LH (0.18 L mg-1) values. O2 •- was found to be the major contributor in GQD-TiO2-300 to decolorize RY154, while TiO2 and GQDs played a vital role in generation of electrons and holes. Additionally, after recycling to the seventh cycle, only 9% decline in photocatalytic performance was observed for the synthesized nanocomposite.

Self-Healing Bio-Concrete Using Bacillus subtilis Encapsulated in Iron Oxide Nanoparticles.

For the creation of healable cement concrete matrix, microbial self-healing solutions are significantly more creative and potentially successful. The current study investigates whether gram-positive "Bacillus subtilis" (B. subtilis) microorganisms can effectively repair structural and non-structural cracks caused at the nano- and microscale. By creating an effective immobilization strategy in a coherent manner, the primary challenge regarding the viability of such microbes in a concrete mixture atmosphere has been successfully fulfilled. The iron oxide nanoparticles were synthesized. The examined immobilizing medium was the iron oxide nanoparticles, confirmed using different techniques (XRD, SEM, EDX, TGA, and FTIR). By measuring the average compressive strength of the samples (ASTM C109) and evaluating healing, the impact of triggered B. subtilis bacteria immobilized on iron oxide nanoparticles was examined. The compressive strength recovery of cracked samples following a therapeutic interval of 28 days served as a mechanical indicator of the healing process. In order to accurately correlate the recovery performance as a measure of crack healing duration, the pre-cracking load was set at 80% of the ultimate compressive stress, or "f c," and the period of crack healing was maintained at 28 days. According to the findings, B. subtilis bacteria greatly enhanced the compressive strength and speed up the healing process in cracked cement concrete mixture. The iron oxide nanoparticles were proven to be the best immobilizer for keeping B. subtilis germs alive until the formation of fractures. The bacterial activity-driven calcite deposition in the generated nano-/micro-cracks was supported by micrographic and chemical investigations (XRD, FTIR, SEM, and EDX).

Effect of Qiangdi 863 Nanosynergids Treated Water, Nitrogen, Phosphorous and Potassium Fertilizers on Rice Growth Physiology and Grain Quality.

Nanotechnology is an emerging technique that helps in solving the biotic and abiotic agricultural issues leading to enhance crop productivity. Therefore, it was hypothesized to check the effect of Qiangdi 863 nano synergids biological-assisted growth apparatus and nitrogen, phosphorous, and potassium (NPK) fertilizers improving rice germination, early growth, physiology, and yield. An experiment was performed on five rice varieties for three consecutive years (2017-2019). The nanosynergids-treated water (NTW) significantly improved the speed of germination (25.3, 35.6, and 32.3%), final emergence percentage (100%) and seed emergence energy percentage (80, 95, and 90%), radical (1.25, 1.7, and 2.35 cm) and plumule growth (1.29, 1.24, and 1.66 cm), soil plant analysis development (46, 45, and 47), antioxidant enzymatic activities, such as catalase activity (34,376 µg-1FW h-1, 33,264 µg-1FW h-1, and 34,453 µg-1F W h-1), superoxide dismutase (18,456 µg-1F W h-1, 19,445 µg-1F W h-1, and 19,954 µg-1F W h-1), peroxide (745 Ug-1F W, 734 Ug-1F W, and 752 Ug-1F W), production and declined malondialdehyde (4.5 µmolg-1F W, 5.1 µmolg-1F W, and 4.2 µmolg-1F W) for all years respectively in KSK 133. The application of nano-treated irrigated water enriched the biomass of rice seedlings. The overall nano synergid treatments successfully enhanced the endogenous hormones as salicylic acid (6,016.27 p mol/L, 5823.22 p mol/L, and 5922.12 p mol/L), jasmonates (JA) (5,175.6 p mol/L, 4231 p mol/L, and 5014.21 p mol/L) brassinosteroids (BR) (618.2 p mol/L, 546.83 p mol/L, and 582.1 p mol/L) quantification and yield 1000 grain weight (22.3, 22, and 23.2 g) of KSK 133. Hence, the overall results proved that NTW could effectively enhance the early growth and yield of rice varieties.

Genetic diversity analysis for wild and cultivated accessions of Cymbopogon citratus (D.C.) Stapf using phytochemical and molecular markers.

Background: Genetic diversity is being lost because of increasing urbanization and decreasing cultivation land, which leads to the abrupt use of wild resources of medicinally aromatic plants (MAPs). Cymbopogon citratus is a morphologically diverse MAP that is largely exploited in the food, cosmetics, and pharmaceutical industries. However, the intraspecific phytochemical and molecular diversity of C. citratus has yet to be explored. Methodology: The germplasm was obtained from four different countries representing Pakistan, India, Bangladesh, and the United States. Oil extraction was performed by hydro distillation, and metabolic profiles of different accessions were generated by GC-MS. Seventeen functional molecular markers based on three genes encoding cytochrome P450, uridyl diphosphate glycosyltransferase and the 5S rRNA gene family were used to explore genetic diversity. Principal component analysis (PCA) and heatmaps were constructed using R software with the help of the gg-plot R package v1.0.5 for data validation. Results: Among the 208 identified metabolites, citral was maximal, with a phytochemical contribution (1.92-27.73%), α-pinene (0.82-15.57%), verbenol (0.24-22.84%), neral (0.23-21.31%) and geranial acetate (0.43-15.65%). In the majority of accessions, citral was the dominant component. The highest concentration of citral was detected in 384541 (27.74%), 384527 (27.52%) belonging to Pakistan and one USA-based accession 38456 (27.71%). Region-specific grouping revealed a relationship between genetic diversity and geographical location. Pakistani accessions 384518, 38452, and 384544 genetically and 384535, 384518, and 384510 were phytochemically diverse. Conclusion: The genetic diversity was more pronounced in cultivated accessions than in wild accessions. Moreover, it was observed that phytochemical diversity correlated with the altitude and temperature of the region.

Assessment of Mineral Nutrient Efficiency in Genetically Diverse Spinach Accessions by Biochemical and Functional Marker Strategies.

Leafy vegetable crops are considered as a natural source of mineral nutrients that could decrease the risk factor of many growth issues in children and adults. Spinach is globally considered as the most desirable leafy crop, due to its taste and nutrient richness along with greater nitrate contents and better nitrogen use efficiency. To evaluate the mineral nutrient efficiency of this crop, thirty genetically diverse spinach accessions were analyzed through nutritional and functional marker strategies. The accession 163,310 from Pakistan was found to be rich in minerals (sodium, calcium, potassium, zinc, and manganese) and nitrates. However, the oxalate contents were lesser in the accessions that had greater quantity of nutrients. These represented a negative correlation between mineral availability and oxalate accumulation in the leaves. To study the relationship of oxalates and minerals in the accessions, a functional marker analysis was performed, based on the genes involved in oxalate metabolism and disease resistance in spinach. High level of genetic polymorphism was observed among the accessions represented with 115 polymorphic bands out of 130 bands. Heat map clustering represented the accessions from Asian countries (Pakistan, India, China, and Iran) as the most adaptable accessions to the local environment. The correlation between nutritional and genetic analysis also revealed the nutrient richness of these accessions along with good oxalate metabolism and disease resistance. Hence, these accessions could be considered as useful genotypes in future breeding programs.

Synthesis, Characterization, and Photocatalytic, Bactericidal, and Molecular Docking Analysis of Cu-Fe/TiO2 Photocatalysts: Influence of Metallic Impurities and Calcination Temperature on Charge Recombination.

This research evaluated the potential photocatalytic efficiency of synthesized Cu-Fe/TiO2 photocatalysts against organic contaminants and biocontaminants through various synthesis methods (Cu-to-Fe ratio, metal loading, and calcination temperature) and reaction parameters (photocatalyst dose, irradiation time, and different initial methyl orange (MO) concentrations). In addition, the best photocatalysts were characterized through Brunauer-Emmett-Teller (BET), X-ray diffraction (XRD), differential reflectance spectroscopy (DRS), and X-ray photoelectron spectroscopy (XPS) analysis techniques. The best metal loading was 1 wt % with 5:5 Cu/Fe ratio and 300 °C calcination temperature (5Cu-5Fe/TiO2-300) having 97% MO decolorization. Further analysis indicates that the metal presence does not generate new channels for de-excitation but clearly affects the intensity and decreases charge recombination. The behavior of the photoluminescence intensity is (inversely) proportional to the activity behavior through the series, indicating that the main catalytic effect of Fe and Cu relates to charge recombination and that the Cu-Fe bimetallic catalyst optimizes such function. Moreover, the best-engineered photocatalysts asserted impactful bacteriostatic efficacy toward the tested Escherichia coli strain (in 30 min), and therefore, molecular docking studies were used to predict the inhibition pathway against E. coli ß-lactamase enzyme. The photocatalyst had a high negative docking score (-5.9 kcal mol-1) due to intense interactions within the active site of the enzyme. The molecular docking study revealed that the ligand could inhibit ß-lactamase from producing its bactericidal activity.

Graphene quantum dot and iron co-doped TiO2 photocatalysts: Synthesis, performance evaluation and phytotoxicity studies.

The present study reports the synthesis, photocatalytic decolorization of reactive black 5 dye and phytotoxicity of graphene quantum dots (GQDs) and iron co-doped TiO2 photocatalysts via modified sol gel method. GQDs were synthesized by direct pyrolysis of citric acid (CA). Scanning electron microscopy (SEM) and energy dispersion spectroscopy (EDS), Raman spectroscopy, atomic force microscopy (AFM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), diffuse reflectance spectroscopy (DRS), Brunauer-Emmett-Teller (BET) and photoluminescence spectroscopy (PL) were used to determine the physicochemical properties of the best performing photocatalysts. The results indicated improved physicochemical properties of GQD-0.1Fe-TiO2-300 with root mean square roughness (Rz) (33.82 nm), higher surface area (170.79 m2 g-1), pore volume (0.08 cm3 g-1), and bandgap (2.94 eV). Moreover, GQD-0.1Fe co-doping of TiO2 greatly improved the photocatalytic decolorization efficiency for RB5 dye. The photocatalytic reaction followed the pseudo first order reaction with gradual decrease in Kapp values for increment in RB5 concentration. The KC value was obtained as 2.45 mg L-1 min-1 while the KLH value was 0.45 L mg-1 indicating the heterogeneous reaction system followed the Langmuir-Hinshelwood isotherm and simultaneously occurring adsorption and photocatalytic processes. Photocatalytic reaction mechanism studies exhibited the holes and OH radicals as the main active species in the GQD-0.1Fe-TiO2-300 responsible for the decolorization of RB5. The proposed reaction pathway showed that both Fe-TiO2 and GQDs play important role in generation of electrons and holes. Additionally, GQD-0.1Fe-TiO2-300 were durable up to four cycles. Phytotoxicity assay displayed that treated water and best performing photocatalysts had no effect on Lycopersicon esculentum seed germination. Therefore, the proposed system can pave a viable solution for safe usage of dye loaded wastewater and effluent for irrigation after treatment.

Green synthesis and biomedicinal applications of silver and gold nanoparticles functionalized with methanolic extract of Mentha longifolia.

This study deals with facile and rapid synthesis of silver nanoparticles (AgNPs) and Gold nanoparticles (AuNPs) using Mentha longifolia leaves extracts (MLE). The synthesized AgNPs and AuNPs were characterized by UV-visible spectroscopy (UV-Vis), Fourier transformed infra-red spectroscopy (FT-IR), atomic force microscopy (AFM) and transmission electron microscopy (TEM) techniques. The phytochemical analysis showed the presence of bioactive secondary metabolites, which are involved in the synthesis of nanoparticles (NPs). The surface plasmon resonance (SPR) observed at 435 and 550 nm, confirmed the green synthesis of AgNPs and AuNPs, respectively. The TEM images showed poly dispersed and round oval shapes of Ag and Au NPs with an average particles size of 10.23 ± 2 nm and 13.45 ± 2 nm, respectively. TEM results are in close agreements with that of AFM analysis. The FT-IR spectroscopy revealed the presence of OH, -NH2 and C = O groups, which involved in the synthesis of NPs. The MLE and their AgNPs and AuNP exhibited good in vitro antibacterial and anti-oxidant activities. Moreover, MLE and NPs also showed in vivo analgesic activities in mice, and excellent sedative properties in open field test paradigm.

Synthesis and Characterization of Fe-TiO2 Nanomaterial: Performance Evaluation for RB5 Decolorization and In Vitro Antibacterial Studies.

A photocatalytic system for decolorization of double azo reactive black 5 (RB5) dye and water disinfection of E. coli was developed. Sol gel method was employed for the synthesis of Fe-TiO2 photocatalysts and were characterized using thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM) coupled with energy dispersive X-ray analysis (EDX), transmission electron microscopy (TEM), diffuse reflectance spectroscopy (DRS) and Brunauer-Emmett-Teller (BET) analysis. Results showed that photocatalytic efficiency was greatly influenced by 0.1 weight percent iron loading and 300 °C calcination temperature. The optimized reaction parameters were found to be the ambient temperature, working solution pH 6.2 and 1 mg g-1 dose to completely decolorize RB5. The isotherm studies showed that RB5 adsorption by Fe-TiO2 followed the Langmuir isotherm with maximum adsorption capacity of 42.7 mg g-1 and Kads 0.0079 L mg-1. Under illumination, the modified photocatalytic material had higher decolorization efficiency as compared to unmodified photocatalyst. Kinetic studies of the modified material under visible light irradiation indicated the reaction followed the pseudo-first-order kinetics. The illumination reaction followed the Langmuir-Hinshelwood (L-H) model as the rate of dye decolorization increased with an incremental increase in dye concentration. The L-H constant Kc was 1.5542 mg L-1∙h-1 while Kads was found 0.1317 L mg-1. The best photocatalyst showed prominent percent reduction of E. coli in 120 min. Finally, 0.1Fe-TiO2-300 could be an efficient photocatalyst and can provide a composite solution for RB5 decolorization and bacterial strain inhibition.

Development of Carrot Nutraceutical Products as an Alternative Supplement for the Prevention of Nutritional Diseases.

Nutraceuticals can serve as an alternative supplement to overcome nutritional deficiency for a healthy lifestyle. They can also play a key role in disease management. To develop carrot nutraceutical products, 64 genotypes from four different continents were evaluated for a range of morpho-nutrition variables. Genetic variability, heritability, strength and direction of association among variables, and direct and indirect relationships among physiochemical and nutritional traits with ß-carotene content were evaluated. Core diameter, foliage weight, root weight and shoulder weight showed significant association with ß-carotene accumulation. Principal component analysis for physiochemical and nutritional assessment divided these genotypes into two distinctive groups, Eastern carrots and Western carrots. Caloric and moisture content had high positive associations with ß-carotene content while carbohydrate content was negatively associated. Five genotypes (T-29, PI 634658, PI 288765, PI 164798, and Ames 25043) with the highest ß-carotene contents were selected for making three nutraceutical supplements (carrot-orange juice, carrot jam and carrot candies). These nutraceutical supplements retained high ß-carotene content coupled with antioxidant properties. Carrot jam (6.5 mg/100 g) and carrot candies (4.8 mg/100 g) had greater concentrations of ß-carotene than carrot-orange juice (1.017 mg/100 g). Carrot jam presented high antioxidant activity with the highest values in T-29 (39% inhibition of oxidation) followed by PI 634658 (37%), PI 164798 (36.5%), Ames 25043 (36%) and PI 288765 (35.5%). These nutraceutical products, with 4-6.5 mg/100 g ß-carotene content, had higher values than the USDA recommended dietary intake of 3-6 mg ß-carotene/day can be recommended for daily use to lower the risk of chronic disease.

Three new acrylic acid derivatives from Achillea mellifolium as potential thymidine phosphorylase inhibitor: molecular docking and MD simulation studies.

Discovery of potent inhibitors of thymidine phosphorylase (TP) can offer appropriate approach in cancer treatment owing to it's over expression in various human tumors compared to normal healthy tissues. Thymidine phosphorylase alongside 2-deoxy-D-ribose are reported as promoters of unwanted angiogenesis in cancerous cells. In this study, three new acrylic acid derivatives (1-3) have been isolated from ethyl acetate fraction of Achillea mellifolium. The characterization of these compounds (1-3) was done using UV, IR, 1 D and 2 D-NMR spectroscopy (1H-NMR, 13C-NMR, HMBC, NOESY) and mass spectrometry. The structure of these acrylic acid derivatives were ethyl (E)-3-((1S,5R)-5-methoxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acrylate (1), methyl (E)-3-((1S,5R)-5-methoxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)acrylate (2) and (4S,6R)-6-methoxy-3,5,5-trimethyl-4-((E)-3-oxobut-1-en-1-yl)cyclohex-2-en-1-one (3). Thymidine phosphorylase (TP) inhibition studies showed compound 3 as most active inhibitor of TP with IC50 value 57.81 ± 3.41 while compound 1 and 2 showed IC50 value as 158.9 ± 0.97 and 89.92 ± 0.37, respectively. In addition, molecular docking studies of compound (1-3) were performed to shed light on their binding interaction patterns for binding into active pocket of TP. Similarly, all compounds (1-3) were evaluated for their anti-oxidant potential showing anti-oxidant activities with IC50 value ranging from 49.73 ± 0.41 to 79.81 ± 0.39. Later, these compound-protein (1-3) complexes were further subjected to MD simulations studies (50 ns) involving root mean square deviation, root mean square fluctuation, and secondary structure analysis to explore their binding mode stability inside active pocket. Communicated by Ramaswamy H. Sarma.

Photocatalytic Decolorization and Biocidal Applications of Nonmetal Doped TiO2: Isotherm, Kinetic Modeling and In Silico Molecular Docking Studies.

Textile dyes and microbial contamination of surface water bodies have been recognized as emerging quality concerns around the globe. The simultaneous resolve of such impurities can pave the route for an amicable technological solution. This study reports the photocatalytic performance and the biocidal potential of nitrogen-doped TiO2 against reactive black 5 (RB5), a double azo dye and E. coli. Molecular docking was performed to identify and quantify the interactions of the TiO2 with ß-lactamase enzyme and to predict the biocidal mechanism. The sol-gel technique was employed for the synthesis of different mol% nitrogen-doped TiO2. The synthesized photocatalysts were characterized using thermal gravimetric analysis (TGA), scanning electron microscopy (SEM), X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), Brunauer-Emmett-Teller (BET) and diffuse reflectance spectroscopy (DRS). The effects of different synthesis and reaction parameters were studied. RB5 dye degradation was monitored by tracking shifts in the absorption spectrum and percent chemical oxygen demand (COD) removal. The best nanomaterial depicted 5.57 nm crystallite size, 49.54 m2 g-1 specific surface area, 11-40 nm particle size with spherical morphologies, and uniform distribution. The RB5 decolorization data fits well with the pseudo-first-order kinetic model, and the maximum monolayer coverage capacity for the Langmuir adsorption model was found to be 40 mg g-1 with Kads of 0.113 mg-1. The LH model yielded a higher coefficient KC (1.15 mg L-1 h-1) compared to the adsorption constant KLH (0.3084 L mg-1). 90% COD removal was achieved in 60 min of irradiation, confirmed by the disappearance of spectral peaks. The best-optimized photocatalysts showed a noticeable biocidal potential against human pathogenic strain E. coli in 150 min. The biocidal mechanism of best-optimized photocatalyst was predicted by molecular docking simulation against E. coli ß-lactamase enzyme. The docking score (-7.6 kcal mol-1) and the binding interaction with the active site residues (Lys315, Thr316, and Glu272) of ß-lactamase further confirmed that inhibition of ß-lactamase could be a most probable mechanism of biocidal activity.

Influence of metallic species for efficient photocatalytic water disinfection: bactericidal mechanism of in vitro results using docking simulation.

TiO2-based heterogeneous photocatalysis systems have been reported with remarkable efficiency to decontaminate and mineralize a range of pollutants present in air and water medium. In the present study, a series of visible light active metal oxide TiO2 nanoparticle were synthesized and evaluated for their photodegradation efficiency against emerging textile pollutant (Reactive Yellow 145) and antibacterial applications. In the first phase, nanomaterial synthesis was carried out following various synthesis parameters like addition of metallic impurities (different types and concentration) and calcination temperature. In the second phase, synthesized nanomaterials were screened for their performance in terms of photocatalytic degradation of RY145 and the best one (Fe-1-T-3 with 100% RY145 removal within 80 min of irradiation) was further optimized against various reaction parameters. To get knowledge about the insights of nanomaterial performance for degradation of different environmental pollutants, the most important is to understand their physicochemical properties utilizing different characterization techniques. The physical morphology and elemental dispersion of metal-doped TiO2 nanomaterials were analyzed and results indicated that added metallic impurities were well dispersed onto the substrate surface. The efficient nanomaterials selected from initial screening were further assessed for photocatalytic disinfection efficiency against human pathogenic bacterial strains. Antimicrobial activities of the metal oxide nanomaterial were tested against gram-positive and gram-negative pathogenic bacterial strains. Possible mode of interaction of nanomaterial with bacterial DNA for bacterial cell inactivation was predicted using molecular docking simulation. The research project has the potential to contribute to multiple disciplines like material synthesis, water disinfection, and as green solutions for the textile industry replacing traditional technologies.

Phosphoric Acid Activated Carbon from Melia azedarach Waste Sawdust for Adsorptive Removal of Reactive Orange 16: Equilibrium Modelling and Thermodynamic Analysis.

Waste wood biomass as precursor for manufacturing activated carbon (AC) can provide a solution to ever increasing global water quality concerns. In our current work, Melia azedarach derived phosphoric acid-treated AC (MA-AC400) was manufactured at a laboratory scale. This novel MA-AC400 was tested for RO16 dye removal performance as a function of contact time, adsorbent dosage, pH, temperature and initial dye concentration in a batch scale arrangement. MA-AC400 was characterized via scanning electron microscopy, energy dispersive X-ray spectroscopy, Fourier transform infrared spectroscopy, dynamic light scattering (DLS) and fluorescence spectroscopy. MA-AC400 is characterized as mesoporous with BET surface area of 293.13 m2 g-1 and average pore width of 20.33 Å. pHPZC and Boehm titration confirm the acidic surface charges with dominance of phenolic functional groups. The average DLS particle size of MA-AC400 was found in the narrow range of 0.12 to 0.30 µm and this polydispersity was confirmed with multiple excitation fluorescence wavelengths. MA-AC400 showed equilibrium adsorption efficiency of 97.8% for RO16 dye at its initial concentration of 30 mg L-1 and adsorbent dose of 1 g L-1. Thermodynamic study endorsed the spontaneous, favorable, irreversible and exothermic process for RO16 adsorption onto MA-AC400. Equilibrium adsorption data was better explained by Langmuir with high goodness of fit (R2, 0.9964) and this fitness was endorsed with lower error functions. The kinetics data was found well fitted to pseudo-second order (PSO), and intra-particle diffusion kinetic models. Increasing diffusion constant values confirm the intraparticle diffusion at higher RO16 initial concentration and reverse was true for PSO chemisorption kinetics. MA-AC400 exhibited low desorption with studied eluents and its cost was calculated to be $8.36/kg.

Pharmacological screening and GC-MS analysis of vegetative/reproductive parts of Nigella sativa L.

Nigella sativa is an extensively utilized herbal medicinal plant. Medicinal utilization of seeds and oil of N. sativa was common among all the ancient medicinal systems. Previously, the vegetative part of the plant was not utilized for pharmaceutical purposes. Therefore, the current study was aimed at determining the potential of the vegetative parts (leaves, branches and stem) of the plant to reduce the pressure on the reproductive part (seeds/oil) and to get a potential alternate source of pharmaceutical materials. The experiment was carried out in split block RCD design. The dried plant was extracted through partitioning method in a series of concentrations ranging from 200-1.562mg/ml in different solvents. Phyto-chemical screening, antibacterial and anti-oxidant assays and GC-MS analysis of the potent extracts were done. The green parts of N. sativa were shown to contain saponins, alkaloids, terpenoids, steroids, cardiac glycosides, tannins, and flavonoids, whereas phloba-tannins were absent. Evaluation of anti-aging properties through antioxidant assays yielded significant results in all the assays. Linoleic acid, palmitic acid, stearic acid, oleic acid and glyceryl linoleate were profiled through GC-MS analysis. Based on these results, it was concluded that the vegetative parts of N. sativa are effective alternatives to the reproductive part/seed for anti-aging and other phytochemicals needed to meet the present day requirements of the pharmaceutical industry.

Photocatalytic degradation and kinetic modeling of azo dye using bimetallic photocatalysts: effect of synthesis and operational parameters.

Industrial wastewaters are the major source polluting the surface and ground water resources. Pollutants released along with the untreated textile industry wastewaters are responsible for the great damage to the natural resources like water. Considering the hazardous effects of the azo dyes (textile coloring agents) and their byproducts, there is a need to develop cost-effective and efficient treatment method for the textile wastewaters as such dyes have been reported as toxic, mutagenic, and carcinogenic and can cause direct demolition of aquatic communities. One of the possible and effective treatment methods is the use of TiO2 photocatalysis due to its chemical stability, low cost, and non-toxic nature. The present study explored the photocatalytic potential of anatase-type of bimetallic Cu-Ni/TiO2 photocatalysts under visible light irradiation for possible photocatalytic degradation and mineralization of Methyl Orange (MO), as model azo dye. The focus was to correlate the synthesis (different calcination temperatures, phase composition of TiO2 either anatase or rutile, and metal ion loading in terms of concentration and composition (Cu:Ni)) and operational parameters (photocatalyst loading, pollutant concentration, and irradiation time) that were believed responsible for the enhanced photocatalytic performance. Blank experiments were carried out to check the effect of metal loading in comparison to bare TiO2 and effect of absence or presence of light and photocatalysts on MO photodegradation. Results obtained using bimetallic photocatalysts are promising as compared to bare TiO2 as 100% MO removal and ~ 90% %COD removal were obtained in 90 min of irradiation, obeying a pseudo-first-order kinetics with photocatalytic reaction via the Langmuir-Hinshelwood mechanism with a good linear fit. Photocatalysts synthesized using anatase TiO2 were reported with improved performance compared to rutile phase. It is evident that synthesis parameters influence photocatalyst performance directly. The higher rate constant (> 1) that proves the excellent adsorption capacity of the tested photocatalysts for tested pollutants on the surface may have a great prospective for photocatalytic water purification at neutral pH.