Anticancer Potential of Quercetin, Epigallocatechin Gallate, Kaempferol, Apigenin, and Curcumin against Several Human Carcinomas.

Cancer remains a global health problem that requires constant research for the development of new treatment strategies. Flavonoids, a diverse group of naturally occurring polyphenolic compounds abundant in fruits, vegetables, and other plant sources, have received considerable attention for their potential anticancer properties. This review aimed to provide a comprehensive overview of the current scientific literature on five specific natural flavonoids, namely quercetin, Epigallocatechin Gallate (EGCG), kaempferol, apigenin, and curcumin that have been widely reported in numerous carcinomas and evaluate their effectiveness and mechanisms in fighting different types of cancer. Known for its antioxidant and anti-inflammatory properties, quercetin has shown promise in inhibiting cancer cells and modulating key signaling pathways. EGCG, a prominent catechin found in green tea, has been extensively studied for its ability to induce apoptosis and inhibit angiogenesis, highlighting its potential as an anticancer agent. Kaempferol has antioxidant and anti-inflammatory effects and has shown anticancer potential by modulating cellular processes involved in tumor development. Apigenin, abundant in parsley and chamomile, has been shown to exert anticancer properties by interrupting the cell cycle and inducing apoptosis in cancer cells. Curcumin has shown several anticancer effects, including inhibiting cell proliferation, inducing apoptosis, and modulating inflammatory pathways. Despite these promising findings, it is essential to recognize the complexity of cancer biology and the need for further research to clarify the precise mechanisms of action of these natural flavonoids and optimize their therapeutic applications. Furthermore, understanding flavonoids' potential synergy and interactions with traditional cancer therapies is paramount for developing effective combinatorial strategies. This review thus aimed to summarize the current knowledge on these natural flavonoids and provide insight into their potential role as an adjunctive or stand-alone therapy in the fight against breast, prostate, colon, lung, skin, ovarian, liver, and pancreatic cancer.

Correlation of Neuroinflammation and Therapeutic Targets in Perioperative Neurocognitive Disorders.

Perioperative Neurocognitive (PND) disorders represent a prevalent complication among geriatric patients, manifested in diverse forms of cognitive impairment following anesthesia and surgical procedures. Even though the exact origin of PND disorders is still unknown, neuroinflammation has been identified as a significant contributing factor, particularly in older patients. Hence, this review aims to provide a deeper insight into the underlying mechanism and associated potent therapeutic targets for the efficient management of perioperative neurocognitive disorders. Many factors, such as PRRs, chemokine receptors, immunoglobulin superfamily receptors, and purinergic receptors, are involved in the development and occurrence of perioperative neurocognitive disorders to varying degrees and may be valuable biomarkers for their effective management. Here, we present a comprehensive overview of the involvement of neuroinflammation in PND disorders, including their onset and possible therapeutic targets. This review would benefit future researchers in elucidating a better therapeutic approach for the management of perioperative neurocognitive disorders. We have also briefly outlined the clinical trials associated with Postoperative neurocognitive disorders in the last section of the review. Altogether, this review would help the researchers investigate better therapeutics for the management of PND disorders.

Tumor Microenvironment: From Cervical Carcinogenesis to Therapeutic Advancements.

Cervical cancer has become a major worldwide health concern that demands attention to women's health and often needs more effective and specialized treatment options. Cervical cancer claims the lives of over 300,000 women globally, ranking as the fourth most prevalent cancer among women. The tumor microenvironment (TME) shapes a distinctive landscape for tumor survival, characterized by factors like immunosuppression, hypoxia, acidity, and nutrient scarcity. Comprising tumor cells, immune cells, mesenchymal cells, cancer-associated fibroblasts, and extracellular matrix, the TME reprograms key aspects of tumor development, uncontrolled proliferation, invasion, metastasis, and response to treatments. Recognizing the TME's pivotal role in tumor progression and treatment responsiveness, targeting the TME has emerged as a potential strategy in cancer therapy. This publication delves into recent TME research, offering a comprehensive overview of the specific functions of each TME component in cancer development and progression. Based on the reviewed literature, it appears that women with cervical cancer may benefit from more effective therapy, fewer side effects, and a higher quality of life in the future. By addressing pressing problems and unmet needs in the field, this review has the potential to significantly alter the course of cervical cancer treatment in the future. Furthermore, it outlines the primary therapeutic targets identified by researchers, which may prove valuable in treating tumors.

MEDT analysis of mechanism and selectivities in non-catalyzed and lewis acid-catalyzed diels-alder reactions between R-carvone and isoprene.

Within the context of Molecular Electronic Density Theory (MEDT), this study investigates the Diels-Alder reaction among isoprene (2) and R-carvone (1R) applying DFT simulations, with and without Lewis acid (LA) catalysis. The results show that carvone (1R) acts as an electrophile and isoprene (2) as a nucleophile in a polar process. LA catalysis increases the electrophilicity of carvone, thereby improving the reactivity and selectivity of the reaction by reducing the activation Gibbs free energy. Parr functions reveal that the C5=C6 double bond is more reactive than the C9=C10 double bond, indicating chemoselectivity. The examination of the Electron Localization Function (ELF) reveals high regio- and stereoselectivity, indicating an asynchronous mechanism for the LA-catalyzed DA reaction. Furthermore, it is suggested that cycloadduct 3 has great anti-HIV potential because it exhibits lower binding energies than azidothymidine (AZT) in the docking studies of cycloadducts 3 and 4 amongst a primary HIV-1protein (1A8O plus 5W4Q).

Unraveling the intricate relationship between lipid metabolism and oncogenic signaling pathways.

Lipids, the primary constituents of the cell membrane, play essential roles in nearly all cellular functions, such as cell-cell recognition, signaling transduction, and energy provision. Lipid metabolism is necessary for the maintenance of life since it regulates the balance between the processes of synthesis and breakdown. Increasing evidence suggests that cancer cells exhibit abnormal lipid metabolism, significantly affecting their malignant characteristics, including self-renewal, differentiation, invasion, metastasis, and drug sensitivity and resistance. Prominent oncogenic signaling pathways that modulate metabolic gene expression and elevate metabolic enzyme activity include phosphoinositide 3-kinase (PI3K)/AKT, MAPK, NF-kB, Wnt, Notch, and Hippo pathway. Conversely, when metabolic processes are not regulated, they can lead to malfunctions in cellular signal transduction pathways. This, in turn, enables uncontrolled cancer cell growth by providing the necessary energy, building blocks, and redox potentials. Therefore, targeting lipid metabolism-associated oncogenic signaling pathways could be an effective therapeutic approach to decrease cancer incidence and promote survival. This review sheds light on the interactions between lipid reprogramming and signaling pathways in cancer. Exploring lipid metabolism as a target could provide a promising approach for creating anticancer treatments by identifying metabolic inhibitors. Additionally, we have also provided an overview of the drugs targeting lipid metabolism in cancer in this review.

Exploring the abundance of microplastics in Indian landfill leachate: An analytical study.

Landfills are a major source of many emerging pollutants, including microplastics (MPs). This makes them a potential threat to human and environmental health and calls for a more detailed analysis of their hazard potential. India is a developing country with multiple unscientific waste dumping sites. In spite of their hazardous nature, detailed studies on the abundance of microplastics in landfills in India are scanty. Current work investigates the abundance and diversity of MPs in two landfills of India, Uruli Devachi in Pune (S1) and Deonar in Mumbai (S2). MPs collected from landfill leachate using multiple filters were analyzed using an optical microscope and categorized on the basis of shape, color and size to give information on their distribution. MP abundance in S1 was 1473 ± 273.01 items/L while 2067 ± 593.75 items/L were found in leachate from S2. Film and fragment were the dominant shape and black was the dominant color of MP found in both the landfills. Maximum number of MPs were in the size range below 100 µm in both the landfills necessitating the study of small sized particles. Chemical characterization revealed the prevalence of four types of MPs (polyethylene terephthalate, polypropylene, cellulose acetate and polyvinyl chloride). This study sheds light on the prevalence, characteristics, abundance and distribution of MPs in landfill leachate in Western India, sparking more research into the processes followed for capturing the factual small sized microplastic abundance data. This study is vital for a detailed management of landfill leachate enabling a sustainable waste management and targeted actions for ecosystem preservation.

Synthesis of 2,2-dimethyl-chroman-based stereochemically flexible and constrained anti-breast cancer agents.

Receptors are proteinous macromolecules which remain in the apo form under normal/unliganded conditions. As the ligand approaches, there are specific stereo-chemical changes in the apo form of the receptor as per the stereochemistry of a ligand. Accordingly, a series of substituted dimethyl-chroman-based stereochemically flexible and constrained Tamoxifen analogs were synthesized as anti-breast cancer agents. The synthesized compounds 19a-e, 20a-e, 21, and 22a-e, showed significant antiproliferative activity against estrogen receptor-positive (ER+, MCF-7) and negative (ER-, MDA MB-231) cells within IC50 value 8.5-25.0 µM. Amongst all, four potential molecules viz 19b, 19e, 22a, and 22c, were evaluated for their effect on the cell division cycle and apoptosis of ER+ and ER- cancer cells (MCF-7 & MDA MB-231cells), which showed that these compounds possessed antiproliferative activity through triggering apoptosis. In-silico docking experiments elucidated the possible affinity of compounds with estrogen receptors-α and -ß.

Recent advances in waste-derived carbon dots and their nanocomposites for environmental remediation and biological applications.

The surging demand for eco-friendly nanomaterial synthesis has spurred the emergence of green approaches for synthesizing carbon dots (CDs). These methods utilized natural carbon sources, such as different kind of waste for CDs synthesis, underscoring their significance in waste management and circular economy initiatives. Furthermore, the properties of CDs can be tailored by their functionalization with different materials, enabling their versatile utilization in diverse scientific domains. In this regard, the current study delves into an in-depth review of recent advances in the green/sustainable fabrication of carbon dots nanocomposites (CDNCs) with metal/metal oxides and polymers within the timeframe of 2019-2023. It begins by categorizing different types of CDs, analyzing their associated nanocomposites with mechanistic insights. The primary focus is on green synthesis methods, particularly those that employ waste materials. Furthermore, we also discussed the applications of these CDs in both environmental and biological fields by covering areas such as catalysis, photocatalysis, heavy metal ion sensing, antimicrobial, and bioimaging with in-depth underlying mechanisms. At last, the review highlights the significant challenges with future directions. These include the pursuit of cost-effective green precursors, the advancement of streamlined one-step synthesis techniques, and their efficient utilization for diverse applications. Therefore, this review provides valuable insights for researchers seeking to enhance the functionality and sustainability of CDNCs by highlighting their potential to address environmental and biological challenges.

Emerging trends of phytochemicals as ferroptosis modulators in cancer therapy.

Ferroptosis, a novel form of regulated cell death characterized by dependence on iron and lipid peroxidation, has been implicated in a wide range of clinical conditions including neurological diseases, cardiovascular disorders, acute kidney failure, and various types of cancer. Therefore, it is critical to suppress cancer progression and proliferation. Ferroptosis can be triggered in cancer cells and some normal cells by synthetic substances, such as erastin, Ras-selective lethal small molecule-3, or clinical pharmaceuticals. Natural bioactive compounds are traditional drug discovery tools, and some have been therapeutically used as dietary additives or pharmaceutical agents against various malignancies. The fact that natural products have multiple targets and minimal side effects has led to notable advances in anticancer research. Research has indicated that ferroptosis can also be induced by natural compounds during cancer treatment. In this review, we focused on the most recent developments in emerging molecular processes and the significance of ferroptosis in cancer. To provide new perspectives on the future development of ferroptosis-related anticancer medications, we also provide a summary of the implications of natural phytochemicals in triggering ferroptosis through ROS production and ferritinophagy induction in a variety of malignancies.

Enhancing drought tolerance in cauliflower (Brassica oleracea var. botrytis) by targeting LFY transcription factor modulation via the ethylene precursor, ACCA: an innovative computational approach.

Background: Brassica oleracea var. botrytis is an annual or biennial herbaceous vegetable plant in the Brassicaceae family notable for its edible blossom head. A lot of effort has gone into finding defense-associated proteins in order to better understand how cauliflower and pathogens interact. Endophytes are organisms that live within the host plant and reproduce. Endophytes are bacteria and fungi that reside in plant tissues and can either help or harm the plant. Several species have aided molecular biologists and plant biotechnologists in various ways. Water is essential for a healthy cauliflower bloom. When the weather is hot, this plant dries up, and nitrogen scarcity can be detrimental to cauliflower growth. Objective: The study sought to discern plant growth promoting (PGP) compounds that can amplify drought resilience and boost productivity in cauliflower. Methods: Investigations were centered on endophytes, microorganisms existing within plant tissues. The dual role of beneficial and detrimental Agrobacterium was scrutinized, particularly emphasizing the ethylene precursor compound, 1-amino-cyclopropane-1-carboxylic acid (ACCA). Results: ACCA possessed salient PGP traits, particularly demonstrating a pronounced enhancement of drought resistance in cauliflower plants. Specifically, during the pivotal marketable curd maturity phase, which necessitates defense against various threats, ACCA showcased a binding energy of -8.74 kcal/mol. Conclusion: ACCA holds a significant promise in agricultural productivity, with its potential to boost drought resistance and cauliflower yield. This could be particularly impactful for regions grappling with high temperatures and possible nitrogen shortages. Future research should explore ACCA's performance under diverse environmental settings and its applicability in other crops.

Structure-Activity Relationship Studies on VEGFR2 Tyrosine Kinase Inhibitors for Identification of Potential Natural Anticancer Compounds.

BACKGROUND: Over-expression of Vascular Endothelial Growth Factor Receptors (VEGFRs) leads to the hyperactivation of oncogenes. For inhibition of this hyperactivation, the USA Food Drug Administration (FDA) has approved many drugs that show adverse effects, such as hypertension, hypothyroidism, etc. There is a need to discover potent natural compounds that show minimal side effects. In the present study, we have taken structurally diverse known VEGFR2 inhibitors to develop a Quantitative Structure-Activity Relationship (QSAR) model and used this model to predict the inhibitory activity of natural compounds for VEGFR2. METHODS: The QSAR model was developed through the forward stepwise Multiple Linear Regression (MLR) method. A developed QSAR model was used to predict the inhibitory activity of natural compounds. Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) assessment and molecular docking studies were performed. The binding stability of the natural compounds with VEGFR2 was elucidated through Molecular Dynamics (MD) simulation. RESULTS: The developed QSAR model against VEGFR2 showed the regression coefficient of the training dataset (r2) as 0.81 and the external regression coefficient of the test dataset (r2 test) 0.71. Descriptors, viz., electro-topological state of potential hydrogen bonds (maxHBint2, nHBint6), atom types (minssNH), maximum topological distance matrix (SpMAD_Dt), and 2D autocorrelation (ATSC7v), have been identified. Using this model, 14 natural compounds have been selected that have shown inhibitory activity for VEGFR2, of which six natural compounds have been found to possess a strong binding affinity with VEGFR2. In MD simulation, four complexes have shown binding stability up to 50ns. CONCLUSION: The developed QSAR model has identified 5 conserved activity-inducing physiochemical properties, which have been found to be correlated with the anticancer activity of the nonidentical ligand molecules bound with the VEGFR2 kinase. Lavendustin_A, 3'-O-acetylhamaudol, and arctigenin have been obtained as possible lead natural compounds against the VEGFR2 kinase.

Terpenoid-Mediated Targeting of STAT3 Signaling in Cancer: An Overview of Preclinical Studies.

Cancer has become one of the most multifaceted and widespread illnesses affecting human health, causing substantial mortality at an alarming rate. After cardiovascular problems, the condition has a high occurrence rate and ranks second in terms of mortality. The development of new drugs has been facilitated by increased research and a deeper understanding of the mechanisms behind the emergence and advancement of the disease. Numerous preclinical and clinical studies have repeatedly demonstrated the protective effects of natural terpenoids against a range of malignancies. Numerous potential bioactive terpenoids have been investigated in natural sources for their chemopreventive and chemoprotective properties. In practically all body cells, the signaling molecule referred to as signal transducer and activator of transcription 3 (STAT3) is widely expressed. Numerous studies have demonstrated that STAT3 regulates its downstream target genes, including Bcl-2, Bcl-xL, cyclin D1, c-Myc, and survivin, to promote the growth of cells, differentiation, cell cycle progression, angiogenesis, and immune suppression in addition to chemotherapy resistance. Researchers viewed STAT3 as a primary target for cancer therapy because of its crucial involvement in cancer formation. This therapy primarily focuses on directly and indirectly preventing the expression of STAT3 in tumor cells. By explicitly targeting STAT3 in both in vitro and in vivo settings, it has been possible to explain the protective effect of terpenoids against malignant cells. In this study, we provide a complete overview of STAT3 signal transduction processes, the involvement of STAT3 in carcinogenesis, and mechanisms related to STAT3 persistent activation. The article also thoroughly summarizes the inhibition of STAT3 signaling by certain terpenoid phytochemicals, which have demonstrated strong efficacy in several preclinical cancer models.

Biotransformation of Raw Mango Seed Waste into Bacterial Hydrolytic Enzymes Enhancement Via Solid State Fermentation Strategy.

Solid waste generation is a huge contributor to environmental pollution issues, and food wastes are prominent in this category due to their large generation on a day-to-day basis. Thus, the settlement of daily food waste is one of the major constraints and needs innovative manufacturing sheme to valorize solid waste in sustainable manner. Moreover, these food wastes are rich in organic content, which has promising scope for their value-added products. In the present study, raw mango seed waste has been biotransformed to produce bacterial hydrolytic enzymes as feedstock. On investigating the impact of substrate, the highest bacterial cellulase production was recorded to be 18 IU/gds FP (filter paper) in 24 h of microbial incubation at 5 g of substrate in solid-state fermentation (SSF). Furthermore, at 40 °C and pH 6.0, 23 IU/gds FP enzyme could be produced in 24 h of SSF. Beside this, on comparing the influence of inorganic and organic nitrogen sources, urea has been found to provide better cellulase production, which yielded 28 IU/gds FP in 24 h of incubation, along with 77 IU/gds BG (ß-glucosidase) and 89 IU/gds EG (endoglucanase). On the other hand, Tween-40 and Tween-80, two different surfactants, were employed at a 1.0% concentration for 24 h of incubation. It was noticed that Tween-80 showed complete enzyme activity at 24 h, which was found to be relatively superior to that of Tween-40. This study may have potential utility in enzyme production using mango seed as a food waste for various industrial applications.

Treatment of industrial wastewaters by algae-bacterial consortium with Bio-H2 production: Recent updates, challenges and future prospects.

Currently, scarcity/security of clean water and energy resources are the most serious problems worldwide. Industries use large volume of ground water and a variety of chemicals to manufacture the products and discharge large volume of wastewater into environment, which causes severe impacts on environment and public health. Fossil fuels are considered as major energy resources for electricity and transportation sectors, which release large amount of CO2 and micro/macro pollutants, leading to cause the global warming and public health hazards. Therefore, algae-bacterial consortium (A-BC) may be eco-friendly, cost-effective and sustainable alternative way to treat the industrial wastewaters (IWWs) with Bio-H2 production. A-BC has potential to reduce the global warming and eutrophication. It also protects environment and public health as it converts toxic IWWs into non or less toxic (biomass). It also reduces 94%, 90% and 50% input costs of nutrients, freshwater and energy, respectively during IWWs treatment and Bio-H2 production. Most importantly, it produce sustainable alternative (Bio-H2) to replace use of fossil fuels and fill the world's energy demand in eco-friendly manner. Thus, this review paper provides a detailed knowledge on industrial wastewaters, their pollutants and toxic effects on water/soil/plant/humans and animals. It also provides an overview on A-BC, IWWs treatment, Bio-H2 production, fermentation process and its enhancement methods. Further, various molecular and analytical techniques are also discussed to characterize the A-BC structure, interactions, metabolites and Bio-H2 yield. The significance of A-BC, recent update, challenges and future prospects are also discussed.

Waste derived modified biochar as promising functional material for enhanced water remediation potential.

The waste management and water purification are daunting environmental challenges. Biochar, a carbonaceous material prepared from diverse organic waste (agricultural, household residues and municipal sewage sludge) has garnered substantial attention due to its excellent attributes, including carbon content, cation exchange efficacy, ample specific surface area, and structural robustness. Thus, the present review comprehensively analyzes bio waste-derived biochar with a particular emphasis on water remediation applications. This article primarily delves into various strategies for modifying biochar, elucidating the underlying mechanisms behind these modifications and their potential for bolstering pollutant removal efficiency. Furthermore, it addresses the impact of functionalization on both biochar stability and cost for commercialization. Lastly, the article outlines key developments, SWOT analysis, and future prospects, offering insights into the practical execution of biochar applications at a larger scale. Therefore, this article paves the way for future research to deepen the understanding of modified biochar with mechanisms for exploring water remediation applications in a more sustainable manner.

Assessing phytotoxicity and cyto-genotoxicity of two insecticides using a battery of in-vitro biological assays.

Intensive use of chemical pesticides in agriculture poses environmental risks and may have negative impacts on agricultural productivity. The potential phytotoxicity of two chemical pesticides, chlorpyrifos (CPS) and fensulfothion (FSN), were evaluated using Cicer arietinum and Allium cepa as model crops. Different concentrations (0-100 µgmL-1) of both CPS and FSN decreased germination and biological attributes of C. arietinum. High pesticide doses significantly (p ≤ 0.05) caused membrane damage by producing thiobarbituric acid reactive substances (TBARS) and increasing proline (Pro) content. Pesticides elevated ROS levels and substantially increased the superoxide anions and H2O2 concentrations, thus aggravating cell injury. Plants exposed to high pesticide dosages displayed significantly higher antioxidant levels to combat pesticide-induced oxidative stress. Ascorbate peroxidase (APX), guaiacol peroxidase (GPX), catalase (CAT), peroxidase (POD), and superoxide dismutase (SOD) increased by 48%, 93%, 71%, 52% and 94%, respectively, in C. arietinum roots exposed to 100 µgFSNmL-1. Under CLSM, pesticide-exposed C. arietinum and 2',7'-dichlorodihydrofluorescein diacetate (2'7'-DCF) and 3,3'-diaminobenzidine stained roots exhibited increased ROS production in a concentration-dependent manner. Additionally, enhanced Rhodamine 123 (Rhd 123) and Evan's blue fluorescence in roots, as well as changes in mitochondrial membrane potential (ΔΨm) and cellular apoptosis, were both associated with high pesticide dose. Allium cepa chromosomal aberration (CAs) assay showed a clear reduction in mitotic index (MI) and numerous chromosomal anomalies in root meristematic cells. Additionally, a-dose-dependent increase in DNA damage in root meristematic cells of A. cepa and conversion of the super-coiled form of DNA to open circular in pBR322 plasmid revealed the genotoxic potential of pesticides. The application of CPS and FSN suggests phytotoxic and cyto-genotoxic effects that emphasize the importance of careful monitoring of current pesticide level in soil before application and addition at optimal levels to soil-plant system. It is appropriate to prepare both target-specific and slow-release agrochemical formulations for crop protection with concurrent safeguarding of agroecosystems.

A new attempt to control volatile organic compounds (VOCs) pollution - Modification technology of biomass for adsorption of VOCs gas.

The detrimental impact of volatile organic compounds on the surroundings is widely acknowledged, and effective solutions must be sought to mitigate their pollution. Adsorption treatment is a cost-effective, energy-saving, and flexible solution that has gained popularity. Biomass is an inexpensive, naturally porous material with exceptional adsorbent properties. This article examines current research on volatile organic compounds adsorption using biomass, including the composition of these compounds and the physical (van der Waals) and chemical mechanisms (Chemical bonding) by which porous materials adsorb them. Specifically, the strategic modification of the surface chemical functional groups and pore structure is explored to facilitate optimal adsorption, including pyrolysis, activation, heteroatom doping and other methods. It is worth noting that biomass adsorbents are emerging as a highly promising strategy for green treatment of volatile organic compounds pollution in the future. Overall, the findings signify that biomass modification represents a viable and competent approach for eliminating volatile organic compounds from the environment.

Explaining the selectivities and the mechanism of [3+2] cycloloaddition reaction between isoalantolactone and diazocyclopropane.

CONTEXT: [3+2] cycloaddition processes between isoalantolactone (ISALL) and diazocyclopropane (DCYP), have been surveyed exercising the MEDT, reactivity indices, reactions, and activation energies, are computed. In an investigation of conceptual DFT indices, DCYP behaves as a nucleophile in this reaction, whereas ISALL acts as an electrophile. This cyclization is stereo-, chemo-, and regiospecific, as demonstrated by the activation and reaction energies, in clear agreement with the experiment's results. The mechanism for this [3+2] cycloaddition is occurring in two steps, according to ELF analysis. METHODS: For the purposes of this investigation, all computations were performed using the Gaussian 09 program. The optimization was completed using Berny's computational gradient optimization approach with the basis set 6-311G(d,p) and wB97XD functional. Frequency computations were utilized to characterize and locate stationary points where the transition phases have just one imaginary frequency and all frequencies for the reactants and products are positive. After evaluating the effect of dichloromethane (DCM) as a reaction solvent, the stationary point optimization was updated using the polarizable continuum model (PCM) developed by the Tomasi team. The electron localization function (ELF) has been examined within the context of topological investigations using Multiwfn software with a 0.05 grid step.

Synthesis, Characterization and Investigation of Optical and Electrical Properties of Polyaniline/Nickel Ferrite Composites.

Nickel ferrite nanoparticles are prepared by using a low-temperature self-propagating solution combustion method using urea as fuel. The prepared nickel ferrite nanoparticles were doped with polyaniline in the three different weight ratios of 10%, 30% and 50% by using an in situ polymerization method and by adding ammonium persulfate as an oxidizing agent. The obtained samples were characterized by using XRD, FTIR, SEM and a UV-visible spectrophotometer. XRD examined crystalline peaks of ferrites and amorphous peak of polyaniline and confirmed the formation of the composites. FTIR examined the chemical nature of samples and showed peaks due to polyaniline and the characteristic peaks that were less than 1000 cm-1 wavenumber were due to metal-oxygen bond vibrations of ferrites. AC conductivity increased with frequency in all samples and the highest AC conductivity was seen in polyaniline/nickel ferrite 50%. DC conductivity increased in all samples with the temperature showing the semiconducting nature of the samples. Activation energy was evaluated by using Arrhenius plots and there was a decrease in activation energy with the addition of ferrite content. The UV-visible absorption peaks of polyaniline showed shifting in the composites. The optical direct and indirect band gaps were evaluated by plotting Tauc plots and the values of the optical band gap decreased with addition of ferrite in polyaniline and the Urbach energy increased in the samples with 10%, 30% and 50% polyaniline/nickel ferrite composites. The optical properties of these composites with a low band gap can find applications in devices such as solar cells.