Semiconductor photocatalysis offers an environmentally sustainable approach for the elimination of organic contaminants from wastewater. However, the photocatalytic performance of Zn2In2S5 (ZIS) is often limited by nanosheet aggregation, insufficient exposure of active sites, and the incomplete understanding of reactive oxygen species (ROS) evolution. In this study, marigold-like ZIS microspheres with a 2D-3D hierarchical porous structure were fabricated, and their performance in the photocatalytic degradation of rhodamine B (RhB) was investigated. The structural and physicochemical properties of the obtained ZIS were systematically investigated using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), UV–Vis diffuse reflectance spectroscopy (DRS), and Mott–Schottky analysis. The results demonstrated that this unique structure integrates the advantages of the short charge migration distance of 2D materials and multiple light scattering/adsorption sites of 3D structures. Under AM 1.5 simulated sunlight irradiation, the as-prepared ZIS photocatalyst exhibited excellent photocatalytic activity, with a RhB degradation efficiency of up to 99.7

In this study, green fabrication of cerium oxide (CeO2) nanoparticles (CNRs) was achieved by utilizing Curcuma longa extract. The fabricated CNRs were characterized using scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), ultraviolet-visible spectroscopy (UV-VIS), and Fourier transform infrared spectroscopy (FTIR). It was observed that the CNRs exhibited a rod-like morphology with a mean length and width of similar to 13.1 nm and 4.9 nm (assessed via TEM micrograph), respectively. The presence of the characteristic diffraction peak of (111) in the XRD analysis also validated the successful fabrication of CNRs. The surface functionalization of the CNRs confirmed that several functional moieties were available on the surface of the CNRs, which enhances the application potential of the CNRs. The synthesized CNRs were utilized for performing the photocatalytic degradation (PD) of norfloxacin (NFX; antibiotic pollutant) by using the response surface methodology (RSM) technique. The reaction was analyzed by utilizing statistical key regressive parameters for the development of a reaction-specific central composite design (CCD)-based model. The CCD model was further tested and validated by using the analysis of variance (ANOVA), normal probability, actual vs predicted PD% value plots, etc. The diagnostics and validity revealed that the quadratic model (with a p-value of <0.0001 and an R2 value of 0.9285) exhibited the best fit for representing the PD of NFX. The reaction was optimized considering several criteria. The degradation value of 92.31% was acquired using a CCD-based quadratic model with the optimized parameters of reaction time = 36.31 min, CNR dose = 39.56 mg L-1, NFX dose = 54.52 ppm, and pH = 5.26. The current study underscores the significance of green methodologies for synthesizing morphology-specific nanomaterials and using RSM for analyzing the underlying reactions in detail.

Variously substituted benzothiazolamines were prepared and employed as starting material to synthesize some new benzothiazolamine-based bis-thiourea derivatives, such as N3, N3’-bis(6-substituted benzothiazolyl) terephthaloyl-bis(thioureas). Molecular modeling of all the synthesized compounds was carried out to check the interactions of all the bis-thiourea ligands inside the active pocket of enzyme 3MNG in comparison to competitive antioxidant inhibitor DTT (1,2-dithiane-4,5-diol). The antioxidant activities of all the synthesized compounds were determined using a DPPH radical assay performed by standard methods. Benzothiazole-based bis-thiourea derivatives exhibited significant potent antioxidant properties.

Introduction An efficient and four-component one-pot facile synthesis of tetra-substituted imidazole is achieved by cyclo-condensation reaction of benzil with subsequent successive substitution of aromatic aldehydes, ester substituted amine and ammonium acetate via refluxing the mixture for almost two hours at 140 degrees C.Methods The ending point of the understudy reaction was examined by TLC after regular intervals. Synthesized 1,2,4-tetrasubstituted imidazoles were characterized by physical data and the structural features were analyzed using spectroscopic techniques such as FTIR, NMR and elemental analysis.Results The inhibition potential of fabricated compounds was evaluated against the mushroom based Tyrosinase (polyphenol oxidase) enzyme. Tetra-substituted imidazole derivatives demonstrated significant potent tyrosinase inhibition activities.Conclusion Pharmacokinetic mechanism and molecular docking studies were also carried out.

Silver nanostructures were synthesized by utilizing facile and simple green methodology based on the usage of biogenic Phyllanthus emblica fruit extract. The Fourier transform infrared spectroscopy revealed that the numerous phytochemicals were found to be present in the extract that were responsible for reducing the precursor salt into nanoparticles. After 10 min, the silver nanoparticles were formed in the system while the further nucleation for 30 min resulted in the generation of the silver nanostructures with dual morphology (spherical & rod-like morphology). The reaction time/nucleation time was found to be the major factor responsible for the modulation of the morphology of the biogenic nanomaterials. The crystalline nature with the cubic crystal system was observed in the case of the silver nanostructure via X-ray diffraction analysis. The antimicrobial efficacy investigated for these nanostructures revealed that the silver nanostructures possess comparable or greater efficacy than the selected control. The excellent efficacy is attributed to the smaller size and the peculiar morphological characteristics of the silver nanostructures. The catalytic reduction of 4-nitrophenol via silver nanostructures was also investigated by using the response surface methodology as an optimization tool. An extremely high percentage reduction value of 96.491 % with the rate constant value of 0.277 min-1 was documented in the case of Ag-NSs. The prepared silver nanostructures were found to be extremely stable till six reuse cycles. Our findings affirm that the efficient synthesis of nanostructures is achieved by using P. emblica fruit extract and the synthesized material further presents excellent viability for antimicrobial and catalytic applications.

INTRODUCTION:Benzothiazolamine-based bisthiourea precursors were prepared in good yields. These bisthiourea derivatives were cyclized into symmetrical Bis Methyl 2-[3-(benzothiazol- 2-yl)-2-terephthaloyl-bis-4-oxo-thiazolidin-5-ylidene]acetates, by their condensation with (DMAD) dimethyl but-2-meditate in the presence of dry methanol. MATERIALS AND METHODS:All these compounds were evaluated for their biological applications. Antioxidant activities were performed by adopting a DPPH radical assay, and an in vitro enzyme inhibition assay was performed to investigate their enzyme inhibitory potential against butyrylcholinesterase (BChE) and acetylcholinesterase (AChE). RESULTS:Molecular modeling and QSAR studies were performed to monitor the binding propensity of imidathiazolidinone derivatives with enzymes and DNA. Also, electronic and steric descriptors were calculated to determine the effect of structure on the activity of imidathiazolidinone derivatives. CONCLUSION:The characterization of all the synthesized compounds was done by their physical data, FT-IR, NMR and elemental analysis.

AbstractThis review presents the in‐dept analysis of the synthetic approaches towards thiazol‐2(3H)‐imine and embarks at its various biological properties published during 2000 to 2023. The most important method of synthesis involves the reaction of substituted thioureas and α‐halo carbonyl compounds, and condensation and nucleophilic addition of 2‐amino‐1,3‐thiazoline with aldehydes. Additionally, isothiocyanate‐based multicomponent synthesis, and α‐nitroepoxides have been proved as benign precursors for this motif. Several eco‐friendly and solvent‐free synthesis from diazonium salts, acetylenes, tertiary enaminones and thiosemicarbazides have also been reported. This epitome is a unique combination of synthetic methods as well as biological activities like anti‐inflammatory, anti‐bacterial, anti‐cancer, anti‐leishmanial, anti‐microbial, herbicidal, anti‐HIV, and may be a valuable tool for researchers to tailor the synthetic procedures according to specific target structures and applications. Moreover, this review enlightens the applications of thiazol‐2(3H)‐imine as platelet GPIIB/IIIA receptor antagonists, alkaline phosphatase inhibitors, neurodegenerative drug Pifithrin‐α analogues, and skin whitening agents.

In this work, it is designed and synthesized therapeutically active anti-urease agents based on 3-bromosulfanilamide-based acyl thioureas (4a-j) through reaction of brominated sulfanilamide with aromatic acids via isothiocyanate formation and characterized by using FT-IR, 1HNMR, 13C NMR and MS analysis. The freshly prepared compounds were screened for in vitro urease inhibition assay. The derivative 4a with an un-substituted phenyl group showed IC50 value of 17.02 ± 0.011 against urease as compared to the standard thiourea (IC50 = 21 ± 0.12 µM). Structure activity relationship (SAR) revealed that the electronic and positional effects of substituents on phenyl ring play important role for the inhibition of clinically important enzymes. Additionally, in silico investigation was carried out which demonstrated that the compounds have exhibited polar and nonpolar interaction with the crucial residues in the binding site of urease. The in vitro and in silico studies are in agreement as per kinetics and docking results indicating that the synthesized 3-bromosulfanilamide-based acyl thiourea derivatives may serve as potential hits for the discovery of new urease inhibitors.

Present studies primarily demonstrate the evaluation of ternary thiazole-coumarin-azomethine derivatives for their in-vitro assessment against α-amylase, urease, antibacterial, and antioxidant activities. Ternary thiazole-coumarin-azomethine derivatives (6a-k) showed significant antioxidant potential and α-amylase, urease inhibition potential. The anticipated structures of prepared compounds were confirmed through FT-IR and NMR spectroscopic methods. All synthesized compounds showed satisfactory results against urease, α-amylase, antioxidant, and anti-bacterial when compared with the standard drugs thiourea, acarbose, ascorbic acid, and kanamycin. The compound 6f bearing a 2-methoxy-3-bromo- on phenyl ring displayed the highest α-amylase and antioxidant activities with IC50 73.8 ± 0.03 and 66.0 ± 0.85 µM, whereas the derivative 6 h having a methoxy substituent at para position of phenyl showed the highest potential against urease with IC50 = 26.1 ± 0.61 µM. The binding mode of the synthesized derivatives was additionally assessed through molecular docking, elucidating the significance of the azomethine group in protein–ligand interactions. The docking scores align with the IC50 values of the compounds, while the interaction pattern of the compounds distinctly illustrates their structure–activity relationship. The current study reported the medicinal importance of ternary thiazole-coumarin-azomethine derivatives as future drug candidates for managing urease, α-amylase, and free radical scavenging. Assessment of Ternary Thiazole-Coumarin-Azomethine Derivatives as Multi-target Inhibitors: α-Amylase, Urease, Free Radical Scavenging and Antibacterial Activities with Molecular Docking Studies

The purpose of this study is to examine the possibility of GO to be used as an adsorbent for five novel potentially hazardous azo-dyes for their removal from aqueous solution. Adsorption characteristics of GO for azo-dyes removal were investigated by means of experimental and computational DFT as well as Monte Carlo approaches. Experimental studies include the effect of adsorbent dose, contact time, and initial concentration, while computational investigation involves DFT and Monte Carlo (MC) simulations. Through DFT studies geometric, electronic, and thermodynamic parameters were explored and possible mechanism of interactions and adsorption energies by predicted through MC by searching lowest possible adsorption complexes. Experimental data were evaluated by Langmuir models in order to describe the equilibrium isotherms. Equilibrium data fitted well to the Langmuir model. Thermodynamic parameters i.e., free energy change, enthalpy change, and entropy change revealed that the removal of azo-dyes by adsorption on the surface of GO molecular sieves was spontaneous. Nature of the process was found to be physiosorption involving non-covalent interaction. The study unveiled that GO can be used as an efficient adsorbent material for the adsorption of azo-dyes from aqueous solution.

The need for sustainable energy and environmental remediation has become crucial due to the exponential increase in the human population and industrialization. The exploitation of fossil fuels has led to significant carbon emissions. To address this, photocatalysis is considered to be a promising and cost-effective viable technique for harnessing solar energy as chemical energy, such as for photocatalytic hydrogen production as an energy carrier. In particular, metal–organic framework (MOF) photocatalysts have gained considerable attention for hydrogen production due to their unique crystalline structure, higher surface area, and more light absorption sites, which in turn enhance the photocatalytic performance efficiently. Herein, we highlight some fundamental synthesis rules and key points of MOF-based photocatalytic systems, with their advantages and classifications and their emerging trends and efficiency for photocatalytic H2 production. Finally, we will discuss the future prospects based on our literature survey.

Here, amino acids-functionalized iron oxide nanoparticles were synthesized by utilizing the co-precipitation methodology. The synthesized nanoparticles (including alanine, valine, and phenylalanine-functionalized nanoparticles) were characterized by utilizing several analytical techniques. Acquired outcomes validated the successful formation of amino acid-functionalized iron oxide nanoparticles. The X-ray diffraction and scanning electron microscopy indicated that phenylalanine-based iron oxide nanoparticles exhibited high crystallinity and better fabrication, respectively, in comparison with other amino acids. This was attributed to the development of high hydrophobic interactions of the phenylalanine with the iron oxide nanoparticles. The photocatalytic efficacy of the iron oxide nanoparticles against the methylene blue was investigated by implementing two different optimization strategies (i.e., traditional one-variable-at-a-time kinetics and advanced response surface methodology). The experiment performed by using phenylalanine-functionalized iron oxide nanoparticles as a photocatalyst under optimized conditions revealed that the highest efficacy of 92.91 and 97.12

After their intended use, the natural breakdown of synthetic polymeric materials into byproducts has always been regarded as a foremost challenge in recent years from the biodegradation perspective. The current chapter presents a comprehensive overview of the biodegradable polymeric materials that are now considered an alternative to synthetic non-biodegradable materials in terms of their waste management advantages for building an ultimate pollution-free environment. The major benefits of biodegradable polymers are that they can be composted with organic wastes and returned to the environment to enrich the soil, which will not only reduce injuries to wild animals caused by the dumping of conventional polymeric wastes but will also lessen the labor cost for the removal of such wastes in the environment. As they are degraded naturally, their decomposition will help increase the longevity and stability of landfills by reducing the volume of garbage. Recently, tremendous interest has been reported in the academic literature to develop such biodegradable polymers for various applications. Owing to their diverse market value and applications, the biodegradable polymers represent a dynamically growing research field, and organizing the documented academic case studies associated with this research domain is the need of an hour. The future of these materials also seems promising with their potentially significant contribution to the biomedical industry, drug/gene delivery, nanotechnology, agriculture, and an exceptional role in waste management to help protect the natural environment.

The 1,3,4-oxadiazole derivatives Ox-6a-f have been synthesized by incorporating flurbiprofen moiety with the aim to explore the potential of target molecules to decrease the oxidative stress. The title compounds Ox-6a-f were prepared by simple reactions in which a flurbiprofen –COOH group was esterified with methanol in an acid-catalyzed medium, which was then reacted with hydrazine to afford the corresponding hydrazide. The acid hydrazide was then cyclized into 1,3,4-oxadiazole-2-thiol by reacting with CS2 in the presence of KOH. The title compounds Ox-6a-f were synthesized by the reaction of an –SH group with various alkyl/aryl chlorides, which involves an S-alkylation reaction. The structures of the synthesized Ox-6a-f derivatives were ascertained by spectroscopic data. The in silico molecular docking was performed against target proteins cyclooxygenase-2 COX-2 (PDBID 5KIR) and cyclooxygenase-1 COX-1 (PDBID 6Y3C) to determine the binding affinity of the synthesized compounds with these structures. It has been inferred that most of the synthesized compounds bind well with an active binding site of 5KIR compared to 6Y3C, and especially compound Ox-6f showed excellent binding affinity (7.70 kcal/mol) among all synthesized compounds Ox-6a-f. The molecular dynamic (MD) simulation has also been performed to check the stability of docking complexes of ligands with COX-2 by determining their root mean square deviation and root mean square fluctuation. Little fluctuation was observed in case of Ox-6f, which forms the most stable complex with COX-2. The comprehensive antioxidant potential of the synthesized compounds has been evaluated by determining their free radical scavenging activity, including DPPH, OH, nitric oxide (NO), and iron chelation assay. The derivative Ox-6f showed promising results with 80.23% radical scavenging potential at a dose of 100 µg/mL while ascorbic acid exhibited 87.72% inhibition at the same dose. The anti-inflammatory activity of the final products has also been performed, and inflammatory markers were assayed, such as a thiobarbituric acid-reducing substance, nitric oxide, interleukin-6 (IL-6), and COX-2. The derivatives Ox-6d and Ox-6f displayed higher anti-inflammatory activity, exhibiting 70.56% and 74.16% activity, respectively. The results were compared with standard ibuprofen, which showed 84.31% activity at the same dose, 200 µg/mL. The anti-inflammatory potential has been performed by following the carrageen-induced hind paw edema model, and results showed that derivative Ox-6f exhibited 79.83% reduction in edema volume compared to standard ibuprofen, which reduced 84.31% edema volume. As dry lab and wet lab results confirm each other, it has been deduced that derivative Ox-6f may serve as the lead structure to design potent compounds to address oxidative stress.

Carbonic anhydrases (CAs and EC 4.2.1.1) are the Zn2+ containing enzymes which catalyze the reversible hydration of CO2 to carbonate and proton. If they are not functioning properly, it would lead towards many diseases including tumor. Synthesis of hydrazide-sulfonamide hybrids (19-36) was carried out by the reaction of aryl (10-11) and acyl (12-13) hydrazides with substituted sulfonyl chloride (14-18). Final product formation was confirmed by FT-IR, NMR, and EI-MS. Density functional theory (DFT) calculations were performed on all the synthesized compounds to get the ground-state geometries and compute NMR properties. NMR computations were in excellent agreement with the experimental NMR data. All the synthesized hydrazide-sulfonamide hybrids were in vitro evaluated against CA II, CA IX, and CA XII isozymes for their carbonic anhydrase inhibition activities. Among the entire series, only compounds 22, 32, and 36 were highly selective inhibitors of hCA IX and did not inhibit hCA XII. To investigate the binding affinity of these compounds, molecular docking studies of compounds 32 and 36 were carried out against both hCA IX and hCA XII. By using BioSolveIT’s SeeSAR software, further studies to provide visual clues to binding affinity indicate that the structural elements that are responsible for this were also studied. The binding of these compounds with hCA IX was highly favorable (as expected) and in agreement with the experimental data.

Tyrosinase and its related proteins are responsible for pigmentation disorders, and inhibiting tyrosinase is an established strategy to treat hyperpigmentation. The carbonyl scaffolds can be effective inhibitors of tyrosinase activity, and the fact that both benzoic and cinnamic acids are safe natural substances with such a scaffolded structure, it was speculated that hydroxyl-substituted benzoic and cinnamic acid derivatives may exhibit potent tyrosinase inhibitory activity. These moieties were incorporated into new chemotypes that displayed in vitro inhibitory effect against mushroom tyrosinase with a view to explore antimelanogenic ingredients. The most active compound, 2-((3-acetylphenyl)amino)-2-oxoethyl(E)-3-(2,4-dihydroxyphenyl)acrylate (5c), inhibited mushroom tyrosinase with an IC50 of 0.0020 ± 0.0002 μM, while 2-((3-acetylphenyl)amino)-2-oxoethyl 2,4-dihydroxybenzoate (3c) had an IC50 of 27.35 ± 3.6 μM in comparison to the positive control arbutin and kojic acid with a tyrosinase inhibitory activity of IC50 of 191.17 ± 5.5 μM and IC50 of 16.69 ± 2.8 μM, respectively. Analysis of enzyme kinetics revealed that 5c is a competitive and reversible inhibitor with dissociation constant (Ki) value 0.0072 μM. In silico docking studies with mushroom tyrosinase (PDB ID 2Y9X) predicted possible binding modes in the enzymatic pocket for these compounds. The orthohydroxyl of the cinnamic acid moiety of 5c is predicted to form hydrogen bond with the active site side chain carbonyl of Asn 260 (2.16 Å) closer to the catalytic site Cu ions. The acetyl carbonyl is picking up another hydrogen bond with Asn 81 (1.90 Å). The inhibitor 5c passed the panassay interference (PAINS) alerts. This study presents the potential of hydroxyl-substituted benzoic and cinnamic acids and could be beneficial for various cosmetic formulations.

Background: Heterocyclic compounds display versatile biological applications, so the aim of this paper was to prepare biologically important heterocycles with enhanced bacterial resistance and to evaluate for their various structural features that are responsible for their biological properties. Objective: The objective was to synthesize bacterial resistance compounds with enhanced antibacterial properties. Methods: Ester moiety containing thiazole ring was converted into its hydrazide derivatives. These heterocyclic derivatives were cyclized into another ring oxadiazole; hence a hybrid ring system of two biologically active rings was prepared. Results: All the synthesized compounds were characterized by spectroscopic techniques and were screened for their antibacterial potential; they possess significant antibacterial activities. Conclusion: New hybrid heterocyclic ring systems were synthesized by cyclization of hydrazide derivatives by adopting two step strategy in good yields. All the synthesized compounds were evaluated for their antioxidant activities; they showed moderate to significant activities. QSAR and Molecular docking studies were performed to determine the mode of interaction. Experimental and computational data is in accordance with the determined antibacterial activities.

In this study, the synthesis of cadmium oxide (CdO) nanostructures (NSs) was carried out by utilizing the leaf extract of Dalbergia sissoo. The as-prepared CdO-NSs were analyzed via techniques of Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), X-ray diffraction analysis (XRD), and ultraviolet-visible spectroscopy (UV-VIS). The morphological characteristics revealed that highly crystalline cauliflower-like NSs were prepared by using this methodology. The XRD results indicated that the estimated average particle size of the synthesized CdO-NSs was found to be 42.73 nm, which is well supported by the SEM micrographs as well. The applicability of the CdO-NSs as a photocatalyst was studied by performing the model light-driven degradation reaction of methylene blue (MB) dye. The reaction was optimized by using the traditional one-variable-at-a-time (OVAT) approach and advanced response surface methodology (RSM) based statistical approach. The acquired results were compared to investigate the best possible strategy for the optimization of the photocatalytic reaction of MB performed by using the photocatalyst of CdO-NSs. The maximum percentage degradation (%D) values of 92.41% and 96.248% were observed for the OVAT and RSM based approach respectively indicating that RSM based approach is more efficient in optimizing this reaction. Additional information (such as the reaction follows the second-order polynomial model and the reaction variable of initial CdO-NSs dose is the most essential parameter for modulating the %D values of this reaction) was also attained by using the RSM approach. The stability studies reveal that the NSs only suffer up to approximate to 3% decrease in the %D value after five consecutive runs. The total organic carbon (TOC) analysis value of approximate to 93% also reveals that efficient mineralization is achieved under optimized conditions. The synthesized CdO-NSs are extremely stable and are found to be efficient photocatalytic materials for the degradation of MB.