Use Of Compounds Research Articles

Synthesis, Structural, DFT, In Vitro Biological Exploration, and DNA Interaction of New Ni(II) and Cu(II) Mixed‐Ligand Complexes Featuring 2,2′‐Pyridine‐2,6‐diylbis(1H‐benzimidazole) and 2‐Hydroxy‐naphthaldehyde‐Based Schiff‐Base

ABSTRACTThis research article provides a comprehensive analysis of the preparation, structural characterization, 3D modeling, and biological screening of two novel formulated metal complexes, NiPDBZNPH and CuPDBZNPH. These complexes were obtained by combining 2,2′‐pyridine‐2,6‐diylbis(1H‐benzimidazole) (PDBZ) and 2‐hydroxy‐naphthaldehyde Schiff‐base (NPH) ligands with Ni(II) and Cu(II) ions, resulting in the compounds [Ni (NPH)(PDBZ)(Cl)] and [Cu (NPH)(PDBZ)(Cl)], respectively. Spectroscopic and analytical techniques confirmed that both complexes exhibit octahedral geometry around the central metal ion. Computational studies using density functional theory (DFT) corroborated the molecular structures and investigated the quantum chemical properties of the ligands and complexes. A series of in vitro assays were conducted to assess their anti‐inflammatory, antifungal, antibacterial, and antioxidant properties, revealing enhanced bioactivity compared to the uncoordinated ligands. The potential of NiPDBZNPH and CuPDBZNPH as therapeutic candidates was also explored through interactions with calf thymus DNA (CT‐DNA). Molecular docking simulations targeting specific protein receptors were performed to evaluate binding affinities and ligand–protein interactions, with results highlighting significant interactions within enzyme active sites. These findings emphasize the pivotal role of metal–ligand coordination in enhancing pharmacological properties and contribute valuable insights toward the design of novel therapeutic compounds for use in medicinal chemistry and pharmaceutical research.

Oxidative Cleavage of Aromatic C-O Linkages by Oxoammonium Salts.

Oxidative cleavage of aromatic C(sp2)-O bond is important to the conversion of biomass and plastic wastes into value-added chemicals. Here we put forward the oxidative cleavage of para-C-O bonds in phenolic compounds in use of oxoammonium salts as oxidant and water as the oxygen source. The mechanism is that oxoammonium cation activates water to form hydroxy-oxoammonium adduct and thus realizes the ipso-substitution of 4-alkoxyphenol, which is proved by substituent effect, isotope labelling experiments, and kinetic analysis. Furthermore, this protocol is successfully applied into the depolymerization of both lignin model compounds with α-O-5 and 4-O-5 linkages and polyphenylene oxide (PPO).

Hypoglycemic Activity of the Hydroalcoholic Extract of Porophyllum ruderale in CD1 Mice.

Diabetes, considered one of the main causes of death in the Mexican population, is a chronic disease caused by alterations in the synthesis of pancreatic insulin or because it is not used effectively by the body. Insufficient action of insulin causes hyperglycemia, which, if not controlled, causes damage to blood capillaries and nerve endings over time, affecting the functioning of various organs and systems. As mentioned above, controlling glucose levels in the population suffering from chronic diseases becomes an essential part of their treatment. The aim of this study was to evaluate the hypoglycemic effect of a hydroalcoholic extract of the aerial parts of Porophyllum ruderale (HEPr). A glucose tolerance curve was developed by monitoring at different times (0-120 min) glucose levels in blood samples taken from an apical tail slice of CD1 mice. HEPr showed a significant effect from baseline on basal glucose levels (114.33 ± 14.74 mg/dL) compared with the control group (60.33 ± 4.16 mg/dL) and the metformin-treated group (129 ± 13 mg/dL). In addition, the values at the end of the tolerance curve (120 min) showed a significant decrease in the study group (66 ± 10.39 mg/dL) compared with the metformin-treated group (108.67 ± 4.50 mg/dL). This effect can be attributed to the presence of chlorogenic acid, cryptochlorogenic acid, ferulic acid, quercetin, and kaempferol 3-O-glucosides in HEPr. In conclusion, P. ruderale constitutes an important source of compounds for use as an adjuvant treatment for the control of hypoglycemia in different chronic diseases.

Alkaline treatment for targeted lignin breakdown in rice straw: Maximizing phenolic content and product characterization

Lignin is a significant renewable source for the production of phenolics and aromatic compounds for use as functional materials. Rice straw (RS), a lignocellulosic biomass was given alkaline treatment, to breakdown lignin into methoxyphenols and heterocyclic compounds, leaving behind carbohydrate rich residue. Process parameters such as NaOH (M), time (min) and liquid to solid (L:S) ratio (mL/g) were optimized using Response Surface Methodology (RSM) to enhance the extraction of phenolics. The maximum phenolic content (13.98 mg/g RS) was obtained after treatment with 3 M NaOH for 30 min with L: S ratio of 20:1 mL/g at 121°C. GC-MS revealed the presence of 14 compounds, primarily methoxyphenols like acetosyringone (32.44 %), 2-methoxy-4-vinyl phenol (23.71 %), vanillin (1.25 %) and 2, 6-dimethoxyphenol (1.49 %). Additionally, a significant proportion of a heterocyclic compound, 2, 3-dihydrobenzofuran (31.72 %), was also present. The extract exhibited considerable levels of 2, 2’-azino-bis (3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) (IC50 (half-maximal inhibitory concentration) = 0.45 mg/mL) radical scavenging activity, which was comparable to ascorbic and gallic acids. With substantial conversion (60.17 %) of rice straw lignin to phenols and simultaneous recovery of both cellulose (45.7 %) and hemicellulose (14.6 %), this process can be useful in biorefining of lignocellulosic biomass to phenolic chemicals for application in food and pharmaceutical industry.

Progress in Biopolymer Coatings for Achieving Sustainable Paper and Paperboard Packaging for Food Applications: A Brief Review

ABSTRACTPaper and paperboard are cellulosic materials used to manufacture food packaging. However, their low resistance to water and fat, as well as their poor barrier properties have limited their packaging applications as food contact materials. The current review analyses the use of biopolymeric coatings as an alternative to improve surface and barrier properties in paper and paperboard with focus in food sector application. Advances in coated paper (board) can be classified into three groups: (1) coatings manufactured with a single biopolymer; (2) coatings manufactured with composite biopolymers; and (3) biopolymeric coatings incorporated with bioactive molecules or nanoparticles. The use of a single or composite biopolymer coating improved the mechanical, barrier properties, and grease resistance. In contrast, the use of chemical compounds and nanoparticles has imparted active properties (antibacterial and ethylene scavengers) in the resulting coating paper (board). The water vapour transmission rate has been reduced with the use of biopolymeric coatings. Future studies should focus on applying coated paper (board) in foods with a special interest in food self‐life, migration, and toxicity.

Study of the Phenolic Compounds and Biological Activities of the Wild Fruits of Vaccinium leucanthum Schltdl.

Around 450 species of blueberries of the genus Vaccinium are known, of which some have gained preferential breeding, such as the ‘Biloxi’ variety. Some little studied species, such as Vaccinium leucanthum Schltdl. located in Mexico, could be a potential source of bioactive compounds. In this study, the phenolic compounds (chlorogenic acid content, hyperoside, phenols, flavonoids, tannins and total anthocyanins content) as well as the potential biological activity (antioxidant, antimicrobial, xanthine oxidase converting enzyme inhibition and angiotensin I inhibition) of Vaccinium leucanthum Schltdl. were studied, making a comparison with the Biloxi variety, which is the most widely cultivated one. The extract of V. leucanthum showed the highest content of flavonoids (4.853 ± 0.341 mg QE/g DW), total anthocyanins (0.303 ± 0.008 mg CGE/g DW), petunidin-3-glucoside (6.92 ± 0.12 mg PGE/g DW), malvidin-3-glucoside (11.80 ± 0.10 mg MGE/g DW) and hyperoside (5.137 ± 0.100 mg HE/g DW). It should be noted that V. leucanthum showed the same total tannin content and the same efficacy in the inhibition of Angiotensin I-converting enzyme as ‘Biloxi’, as well as the same antibacterial effect against the enterobacteria Salmonella choleraesuis ATCC 12022, Escherichia coli ATCC 12792and Shigella flexneri ATCC 10708. These findings demonstrate that V. leucanthum extracts could be an important source of preservatives as well as nutraceutical compounds for use in foods and medicines.

Heterocyclic phytometabolites formononetin and arbutin prevent in vitro oxidative and alkylation-induced mutagenicity

Phenolic phytometabolites are promising bioactive compounds for management of genomic instability related diseases. Formononetin (FMN) and arbutin (ARB) are found in several plant sources. Our goal was to investigate the safety and efficacy of FMN and ARB using in vitro both standardized and alternative toxicogenetic methods. FMN and ARB were evaluated through the OECD’S guidelines No. 471 (Bacterial Reverse Mutation Test –Salmonella/microsome) and No. 487 (In vitro Mammalian Micronucleus Test – CBMN assay), accordingly to the mentioned recommendations. Also, antimutagenicity of FMN and ARB was assessed in S. Typhimurium strains TA98, TA100 and TA1535, following pre-, co- and post- treatment protocols. Liver human lineages HepG2 and F C3H were assayed for cytotoxicity after exposure to FMN and ARB (24, 48 and 72 h) using in vitro WST-1 test. ARB showed no mutagenicity in the Salmonella/microsome test under both metabolic conditions (in presence or absence of 4 % S9 mix), but FMN was cytotoxic to the TA97 and TA100 strains after metabolic activation. Under this same condition, FMN induced an increase in the mutagenic index of strain TA1535 at two of the highest tested concentrations. Even so, ARB and FMN exhibited protection against the induced alkylation of DNA in multiple action modes. In the antimutagenicity assay, FMN reached the maximum of 80 % of oxidative-provoked mutagenicity reduction in TA98 strain in co-treatment with known mutagen, besides 69 % of reduction in TA100 in the same exposure condition. ARB showed up to reduce induced mutagenicity in strains TA100 and TA1535, reaching percentages from 55 % to 100 % of antimutagenicity in all of the tested exposure models against alkylating agent. In the CBMN assay, no increase in micronuclei formation was observed. The results suggest that FMN and ARB prevent DNA from mutation using multi-targeted antimutagenic roles. Finally, our data suggests that FMN and ARB are not genotoxic and presented encouraging antimutagenicity action in vitro, being promising compounds for use in genomic instability-related diseases therapeutics.

Graphene‐Transition Metal Electrocatalysts for Sustainable Water Electrolysis

AbstractTransition metal compounds (TMCs) are potentially fruitful substitutes for noble metals for electrocatalytic splitting of water due to their intrinsic electrocatalytic activity, modifiable morphology, tunable electronic structure and their earth‐abundance. The combination of TMCs with graphene improves the dispersion of loaded catalysts, providing more catalytic active sites, enhancing the conductivity of hybrids, affording accelerated charge‐transfer kinetics, and minimizing catalyst bleaching, aggregation, and sintering under harsh reaction conditions. Additionally, graphene incorporation into TMCs modulates the electronic structure of active centers because of the synergistic interaction between them, thereby improving their catalytic performance. This review paper focuses on the recent progress made in designing different graphene‐transition metal‐based materials that can be used in the hydrogen evolution reaction (HER), the oxygen evolution reaction (OER), and overall water splitting (OWS). In‐situ characterization methodologies and DFT calculations that facilitate catalyst development are discussed elaborately. Finally, the advancements made in the development of graphene‐supported transition metal compounds for use in a functional water electrolyzer have been explored. In conclusion, a few specific recommendations have been made about the current challenges related to the widespread production of effective HER/OER electrocatalysts for water electrolysis.

Synthesis of Carbazole-Thiazole Dyes via One-Pot Tricomponent Reaction: Exploring Photophysical Properties, Tyrosinase Inhibition, and Molecular Docking.

Carbazole is an aromatic heterocyclic organic compound consisting of two fused benzene rings and a pyrrole ring and is a very valuable building structure for the design of many compounds for use in various fields of chemistry and medicine. This study presents three new carbazole-based thiazole derivatives that differ in the presence of a different halogen atom: chlorine, bromine, and fluorine. Experimental studies and quantum-chemical simulations show the effect of changing a halogen atom on the physicochemical, biological, and linear and nonlinear optical properties. We have also found that carbazoles C-Cl, C-Br, and C-F exhibit high tyrosinase inhibitory activity, with IC50 values in the range of 68-105 µM with mixed mechanism of action. Finally, molecular docking to the active site of Concanavalin A (ConA) and bioavailability for all compounds were evaluated.

Computational study of new small molecules D-A based on triphenylamines for bulk heterojunction solar cells (BHJ)

In this computational study, four donor–acceptor (D–A) small molecules were constructed using indacenodithiophene triphenylamine (IDTTPA) as the donor, with modifications made to the acceptor units intended for use in organic bulk heterojunction (BHJ) solar cells. Their electrical and optical properties were determined through density functional theory (DFT) and time-dependent DFT (TD-DFT) techniques. To ascertain the impact of acceptor group modifications on intramolecular electron delocalization and light absorption capabilities, several key variables were examined. Based on the results, it was determined that molecule SM4 demonstrated the best performance among the designed compounds. It exhibited a maximum wavelength of 594 nm, a narrow energy gap of 1.91 eV, a low-lying HOMO energy level of −4.512 eV in its absorption spectra, and a theoretical power conversion efficiency (PCE) of 8 %. This research provides valuable insights for the development of efficient D-A compounds for use in organic solar cells.

PSIV-11 The inhibitory activity of phyto-phenolic compounds on ammonia-producing ruminal bacteria

Abstract Antibiotic resistance has progressively increased over time, thus necessitating the discovery of sustainable, novel antimicrobials. Ammonia producing bacteria (APB) are predominant organisms occupying many niches in the rumens of cattle and soil. The objective of this study was to discover target phyto-phenolic compounds (PPCs) that can act as replacements for existing antimicrobials, as well as at what concentration ranges may be optimal for inhibition of APB growth. In recognition of this discovery, producers may have alternative antimicrobial compounds for use in managing APB and common silage spoilage organisms. To shed light on this matter, inhibitory concentrations (IC) and ammonia assays were implemented. ICs analyzed the inhibitory action of six structurally similar PPCs: thymol, eugenol, carvacrol, hydro-cinnamic acid (H-CA), trans-cinnamic acid (T-CA), and phloroglucinol. Five APB (SR, MD1, F, BG1, and B14) were exposed to five concentrations of phytochemicals via a 10% v/v serial dilution: 10, 1, 0.1, 0.01, 0.001 mM. Following serial dilution, the bacteria were incubated ~24h at 39°C in a water bath, and visually inspected for growth. Ammonia assays utilized the least, fully inhibitory concentration of each phytochemical identified via the inhibitory concentration experiments. Ammonia concentrations were determined using the phenolic acid/hypochlorite method. All protocols utilized anaerobic sterile technique. All experiments were repeated in triplicate and significant results (P < 0.05) were determined using a one-way ANOVA with Tukey’s post hoc test utilizing OriginPro statistical software. Inhibition results revealed that eugenol, thymol, and carvacrol were successful in inhibiting bacterial growth at a concentration range of 10 mM to 1 mM. However, phloroglucinol was not fully inhibitory at any concentration tested against any bacteria. Eugenol, thymol, carvacrol were fully inhibitory at either 10 mM or 1 mM for all organisms tested except BG1, where it was only inhibitory at 10 mM. Ammonia analyses determined that eugenol and carvacrol greatly reduced ammonia production for all species tested except for B14, a generalist, which had no measurable changes in ammonia for any of the treatments including control. Thymol reduced ammonia production for MD1, BG1, and SR. Additionally, H-CA and T-CA decreased ammonia production of SR compared with control but not as much as eugenol or carvacrol. Results suggested that the growth of APB was generally inhibited by the greatest concentrations of PPCs (10 mM to 1 mM) tested here. Additionally, phloroglucinol did not inhibit bacterial growth therefore it was not included in the ammonia analyses. Eugenol and carvacrol significantly reduced ammonia production in all organisms, therefore indicating possible antimicrobial candidates to be further investigated. In comparison with carvacrol and eugenol, T-CA and H-CA made a modest to negligible reduction in ammonia. Phyto-phenolic compounds that were successful in inhibiting bacterial growth and reducing ammonia production demonstrate several promising target antimicrobials.

Cytotoxic Activity of Novel GnRH Analogs Conjugated with Mitoxantrone in Ovarian Cancer Cells.

The gonadotropin-releasing hormone (GnRH) receptor (GnRH-R) is highly expressed in ovarian cancer cells (OCC), and it is an important molecular target for cancer therapeutics. To develop a new class of drugs targeting OCC, we designed and synthesized Con-3 and Con-7 which are novel high-affinity GnRH-R agonists, covalently coupled through a disulfide bond to the DNA synthesis inhibitor mitoxantrone. We hypothesized that Con-3 and Con-7 binding to the GnRH-R of OCC would expose the conjugated mitoxantrone to the cellular thioredoxin, which reduces the disulfide bond of Con-3 and Con-7. The subsequent release of mitoxantrone leads to its intracellular accumulation, thus exerting its cytotoxic effects. To test this hypothesis, we determined the cytotoxic effects of Con-3 and Con-7 using the SKOV-3 human OCC. Treatment with Con-3 and Con-7, but not with their unconjugated GnRH counterparts, resulted in the accumulation of mitoxantrone within the SKOV-3 cells, increased their apoptosis, and reduced their proliferation, in a dose- and time-dependent manner, with half-maximal inhibitory concentrations of 0.6-0.9 µM. It is concluded that Con-3 and Con-7 act as cytotoxic "prodrugs" in which mitoxantrone is delivered in a GnRH-R-specific manner and constitute a new class of lead compounds for use as anticancer drugs targeting ovarian tumors.

Efficiency of Thyme and Oregano Essential Oils in Counteracting the Hazardous Effects of Malathion in Rats.

The widespread use of MLT may pose numerous hazards to animal breeding, health, and resilience due to the presence of MLT residues in animal feedstuffs, pastures, hay, and cereals. Many medicinal plants provide what is called a generalized anti-toxic remedy. The current study examined hazardous biochemical and histological reactions to MLT and the efficiency of ThEO and OEO essential oils as anti-toxic therapies to return to a natural state after MLT exposure. A total of 75 male albino rats were randomly assigned to two groups: (i) C - MLT, comprising 25 rats, served as the control group; and (ii) C + MLT, with 50 rats that were exposed to 5 mg/kg/BW. After exposure to MLT for 21 days, a return to normal status was determined by subdividing the C + MLT group into two equal groups: ThEO and OEO were used as treatments, with 100 mg/kg body weight of thyme and oregano essential oils, respectively, being administered for 21 days. The results showed a significant decrease in body weight gain (BWG) and final weight (FW) compared to C - MLT, while the therapeutic effects of ThEO and OEO enhanced FW and BWG. Our results indicated that MLT exposure resulted in deficient serum liver function, but that OEO and ThEO therapy brought about a significant improvement in liver enzyme function. Although there was no significant difference in serum aspartate transaminase (AST) or alkaline phosphatase (ALK-Ph) and a significant drop in alanine transaminase (ALT) and acetyl choline-esterase (AChE) levels, the C + MLT group showed hepatic fibrosis in the third stage. Furthermore, histological sections of the OEO and ThEO groups showed reduced hepatocellular damage, inflammation, and hepatic fibrosis. However, there was a significant increase in serum creatinine between the C + MLT and C - MLT groups following exposure to MLT. Histological sections of renal tissue from rats treated with OEO and ThEO showed reduced tubular damage, reduced interstitial inflammation, and preserved renal tissue architecture. In conclusion, OEO and ThEO are potential compounds for use as anti-toxic therapies to return to a natural state after MLT exposure. These compounds could serve as an experimental therapeutic approach against natural toxins, providing a solution to the problems of raising livestock that are exposed to nutritional toxicity.

(Invited) Electrochemistry of the 1,1,N,N-Tetramethyl[N](2,11)Teropyrenophanes

Polycyclic aromatic hydrocarbons (PAH) have been of broad interest for many decades. This is due largely to their extended π systems, which imbue them with optical and electronic properties that can be exploited in a variety of organic electronic devices. A current trend in PAH chemistry is the construction of ever-larger and more elaborate aromatic systems. A major challenge associated with this work is to maintain solubility. For innately planar PAH, the standard tactic is to append multiple solubilizing groups to the periphery of the aromatic system. The drawbacks to this are that 1) the mass of solubilizing groups can outweigh that of the PAH, 2) the presence of the solubilizing groups severely limits or rules out doing chemistry on the periphery and 3) the tactic becomes less and less effective as the size of the PAH becomes very large. An alternative and very effective way to boost solubility is to bring about nonplanarity in a PAH. This can be achieved through the presence of nonbonded interactions (as in helicenes), the presence of non-6-membered rings (as in corannulene) and by bridging the aromatic system (i.e. incorporating it into a cyclophane).Cyclophanes constitute a very large and diverse class of compounds. The simplest cyclophanes (the [n]cyclophanes) consist of just one aromatic system and one aliphatic bridge. These cyclophanes are especially interesting because the structure of the aromatic system can be changed by varying the length of the bridge. This enables the study of how the chemical and physical properties of a particular PAH are affected by incremental changes in structure without any complications arising from intramolecular π-π interactions or changes in the character or position of the substituents (the bridge). Understanding the relationships between structure and properties can underpin efforts to tailor properties of organic compounds for use as materials in devices. Very few [n]cyclophanes that have a large PAH are known, so there is plenty of room for exploration in this area.The PAH of interest in this work is teropyrene. It is a member of the ropyrene series of aromatic compounds, which evolve into armchair-edged graphene nanoribbons (GNR) as they propagate. Teropyrene has 10 6-membered rings, 36 carbon atoms and vanishingly low solubility. Only a handful of teropyrene derivatives are known. We have developed a synthetic route to a series of 1,1,n,n-tetramethyl[n](2,11)teropyrenophanes (n = 7-10), which feature a teropyrene system with an end-to-end bend ranging from 145° (n = 10) to 178° (n = 7) and have very good solubility in a variety of organic solvents. Details of the redox behaviour of these teropyrenophanes will be presented. Figure 1

Investigating the effects of hydrostatic pressure on the physical properties of cubic Sr3BCl3 (B = As, Sb) for improved optoelectronic applications: A DFT study

This article explores changes in the structural, electronic, elastic, and optical properties of the novel cubic Sr3BCl3 (B = As, Sb) with increasing pressure. This research aims to decrease the electronic band gap of Sr3BCl3 (B = As, Sb) by applying pressure, with the objective of enhancing the optical properties and evaluating the potential of these compounds for use in optoelectronic applications. It has been revealed that both the lattice parameter and cell volume exhibit a declining pattern as pressure increases. At ambient pressure, analysis of the band structure revealed that both Sr3AsCl3 and Sr3SbCl3 are direct band gap semiconductors. With increasing pressure up to 25 GPa the electronic band gap of Sr3AsCl3 (Sr3SbCl3) reduces from 1.70 (1.72) eV to 0.35 (0.10) eV. However, applying hydrostatic pressure enables the attainment of optimal bandgaps for Sr3AsCl3 and Sr3SbCl3, offering theoretical backing for the adjustment of Sr3BCl3 (B = As, Sb) perovskite's bandgaps. The electron and hole effective masses in this perovskite exhibit a gradual decrease as pressure rises from 0 to 25 GPa, promoting the conductivity of both electrons and holes. The elastic properties are calculated using the Thermo-PW tool, revealing that they are anisotropic, ductile, mechanically stable, and resistant to plastic deformation. Importantly, these mechanical properties of both compounds are significantly enhanced under pressure. Optical properties, including the absorption and extinction coefficients, dielectric function, refractive index, reflectivity, and loss function, were calculated within the 0–20 eV range under different pressure conditions. The calculated optical properties highlight the versatility and suitability of Sr3AsCl3 and Sr3SbCl3 perovskites for pressure-tunable optoelectronic devices.

Transition metal (II) complexes of 2-(2,5-dimethoxy-benzylidene)hydrazine-1-carbothioamide: synthesis, characterization and their biological evaluation

<p>The current study involved synthesizing Schiff base ligand, 2-(2,5-dimethoxybenzylidene)hydrazine-1-carbothioamide (L) by combining thiosemicarbazide (Th) with 2,5-dimethoxybenzaldehyde (2,5-Dmb), and synthesizing its novel complexes of Co(II), Ni(II), and Cu(II) ions. Elemental analysis, conductance measurements, magnetic susceptibility, molecular weight estimations, FT-IR, ESI-Mass, and UV-Vis spectrum analysis have confirmed the ligand and its metal complexes. The experiment data demonstrated that the ligand binds to the metal atom in a bidentate manner through the N and S atoms. The cytotoxic activity of the synthesized complexes was tested against brine shrimp. All the complexes showed cytotoxic activity; among them, ligands showed a better result with LC<sub>50</sub> value of 36.93 µg/mL than complexes. Using disc diffusion, the antibacterial action was tested against two Gram-positive bacteria and two Gram-negative bacteria. [Ni(L)<sub>2</sub>] was more effective against <em>E. coli</em> than the other compounds. The results verified the formation of the novel complexes, and the Ni-complex has the potential to generate novel antibacterial compounds for use in biomedical applications.</p>

Double Imprinted Nanoparticles for Sequential Membrane-to-Nuclear Drug Delivery.

Efficient and site-specific delivery of therapeutics drugs remains a critical challenge in cancer treatment. Traditional drug nanocarriers such as antibody-drug conjugates are not generally accessible due to their high cost and can lead to serious side effects including life-threatening allergic reactions. Here, these problems are overcome via the engineering of supramolecular agents that are manufactured with an innovative double imprinting approach. The developed molecularly imprinted nanoparticles (nanoMIPs) are targeted toward a linear epitope of estrogen receptor alfa (ERα) and loaded with the chemotherapeutic drug doxorubicin. These nanoMIPs are cost-effective and rival the affinity of commercial antibodies for ERα. Upon specific binding of the materials to ERα, which is overexpressed in most breast cancers (BCs), nuclear drug delivery is achieved via receptor-mediated endocytosis. Consequentially, significantly enhanced cytotoxicity is elicited in BC cell lines overexpressing ERα, paving the way for precision treatment of BC. Proof-of-concept for the clinical use of the nanoMIPs is provided by evaluating their drug efficacy in sophisticated three-dimensional (3D) cancer models, which capture the complexity of the tumor microenvironment in vivo without requiring animal models. Thus, these findings highlight the potential of nanoMIPs as a promising class of novel drug compounds for use in cancer treatment.

Evaluating the Biocontrol Efficacy and Antioxidant Potential of Phellinus caribaeo-quercicola-A First Report Dual-Action Endophyte From Inula racemosa Hook. F.

Phellinus caribaeo-quercicola is a basidiomycetous fungus, isolated as an endophyte in this study from the healthy and symptomless leaves of Inula racemosa Hook. f., an important medicinal herb growing in Kashmir Himalaya. This study combines morphological, molecular and phylogenetic techniques to identify the fungal endophyte, using the ITS sequence of nrDNA. A detached leaf assay was conducted to assess the pathogenicity of the fungal endophyte suggesting its mutually symbiotic relationship with the host. The authors also investigated the antifungal potential of the isolated endophytic strain to ascertain its use as a biocontrol agent. The study shows that P. caribaeo-quercicola INL3-2 strain exhibits biocontrol activity against four key fungal phytopathogens that cause significant agronomic and economic losses: Aspergillus flavus, Aspergillus niger, Fusarium solani, and Fusarium oxysporum. Notably, P. caribaeo-quercicola INL3-2 strain is highly effective against A. flavus, with an inhibition percentage of 57.63%. In addition, this study investigates the antioxidant activity of P. caribaeo-quercicola INL3-2 strain crude extracts using ethyl acetate and methanol as solvents. The results showed that the methanolic fraction of P. caribaeo-quercicola exhibits potential as an antioxidant agent, with an IC50 value of 171.90 ± 1.15 µg/mL. This investigation is first of its kind and marks the initial report of this fungal basidiomycete, P. caribaeo-quercicola, as an endophyte associated with a medicinal plant. The findings of this study highlight the potential of P. caribaeo-quercicola INL3-2 strain as a dual-action agent with both biocontrol and antioxidant properties consistent with the medicinal properties of Inula racemosa. This endophytic fungus could be a promising source of natural compounds for use in agriculture, medicine, and beyond.

Effect of Conditions Simulating Practical Use on the Efficiency of an N-Halamine-Based Finish Applied to Medical Gown and Military Uniform Fabrics

Biocidal fabrics can reduce the transmission of pathogens caused by contaminated personal protective equipment (PPE). N-halamines are very effective and fast-acting biocides against bacteria and viruses. To explore the relevance of N-halamine compounds for use in PPE and operational clothing and equipment (OCE), this study investigates the impact of an N-halamine-based finish on the functional and aesthetic properties of fabrics used for medical gowns and military uniforms, and examines the effect of conditions simulating the PPE and OCE practical use on the N-halamine-based finish. It was observed that the presence of a water-repellent finish on the fabrics reduced the chlorine loading for the fabric made of hydrophilic fibers, whereas no effect was observed for the polyester fabric. No major effect of the finish application was measured on the fabric strength. In terms of the color, the gown fabric was strongly affected by the finish application and subsequent chlorination, whereas the effect on the military fabric was more limited. The treated fabrics remained within the requirements for Class 1 in terms of flammability. The results showed no impact of low chlorination temperature and different water quality levels on the chlorination efficiency. On the other hand, laundering, repeated abrasion, and exposure to UV radiation and perspiration simulating use conditions reduced the chlorine content in the fabric. These results provide some insight into the strengths and remaining challenges of N-halamine fabric finishes when considering practical applications for protective clothing.

Anti-angiogenic Potential of Trans-chalcone in an In Vivo Chick Chorioallantoic Membrane Model: An ATP Antagonist to VEGFR with Predicted Blood-brain Barrier Permeability.

Glioblastoma multiforme (GBM) is characterized by massive tumorinduced angiogenesis aiding tumorigenesis. Vascular endothelial growth factor A (VEGF-A) via VEGF receptor 2 (VEGFR-2) constitutes majorly to drive this process. Putting a halt to tumordriven angiogenesis is a major clinical challenge, and the blood-brain barrier (BBB) is the prime bottleneck in GBM treatment. Several phytochemicals show promising antiangiogenic activity across different models, but their ability to cross BBB remains unexplored. We screened over 99 phytochemicals having anti-angiogenic properties reported in the literature and evaluated them for their BBB permeability, molecular interaction with VEGFR-2 domains, ECD2-3 (extracellular domains 2-3) and TKD (tyrosine kinase domain) at VEGF-A and ATP binding site, cell membrane permeability, and hepatotoxicity using in silico tools. Furthermore, the anti-angiogenic activity of predicted lead Trans-Chalcone (TC) was evaluated in the chick chorioallantoic membrane. Out of 99 phytochemicals, 35 showed an efficient ability to cross BBB with a probability score of > 0.8. Docking studies revealed 30 phytochemicals crossing benchmark binding affinity < -6.4 kcal/mol of TKD with the native ligand ATP alone. Out of 30 phytochemicals, 12 showed moderate to low hepatotoxicity, and 5 showed a violation of Lipinski's rule of five. Our in silico analysis predicted TC as a BBB permeable anti-angiogenic compound for use in GBM therapy. TC reduced vascularization in the CAM model, which was associated with the downregulation of VEGFR-2 transcript expression. The present study showed TC to possess anti-angiogenic potential via the inhibition of VEGFR-2. In addition, the study predicted TC to cross BBB as well as a safe alternative for GBM therapy, which needs further investigation.