Eliciting Callus Cultures for the Production of Cytotoxic Polyphenolics from Maesa indica Roxb. Sweet.

Maesa indica Roxb. Sweet is a shrub known for its richness in secondary metabolites. A callus culture protocol was established to enhance its chemical profile. Sixteen elicitation culture treatments were evaluated, and we confirmed that the treatment of 200 mg/L polyethylene glycol (4000) coupled with exposure to 30 W UV irradiation for 60 min (PEG4) resulted in the highest total phenolic and total flavonoid contents, which were 4.1 and 4.9 times those of the plant ethanolic extract and 4.9 and 4.8 times those of a control sample, respectively. The phenolic compounds in the different treatments were identified qualitatively and quantitatively using the LC-ESI-MS/MS-MRM technique. Molecular docking studies of the phenolic compounds were conducted using MOE software and revealed that rutin showed the highest binding affinity toward the anti-cancer target (p38α MAPK). The cytotoxicity of the ME and PEG 4 treatment was tested against colon, breast, prostate, lung, and liver cell lines using an MTT assay. The highest cytotoxic effect of PEG4 was against prostate cancer with an IC50 value of 25.5 µg/mL. Hence, this study showed enhanced secondary metabolite accumulation and identified the phenolic compounds in the 16 treatments. The cytotoxicity assay highlighted the possible cytotoxic effect of the PEG4 treatment, and we recommend further investigations into its activity.

Synthesis, anti-diabetic profiling and molecular docking studies of 2-(2-arylidenehydrazinyl)thiazol-4(5H)-ones.

Aim: To synthesize novel more potent anti-diabetic agents. Methodology: A simple cost effective Hantzsch's synthetic strategy was used to synthesize 2-(2-arylidenehydrazinyl)thiazol-4(5H)-ones. Results: Fifteen new 2-(2-arylidenehydrazinyl)thiazol-4(5H)-ones were established to check their anti-diabetic potential. From alpha(α)-amylase inhibition, anti-glycation and anti-oxidant activities it is revealed that most of the compounds possess good anti-diabetic potential. All tested compounds were found to be more potent anti-diabetic agents via anti-glycation mode. The results of α-amylase and anti-oxidant inhibition revealed that compounds are less active against α-amylase and anti-oxidant assays. Conclusion: This study concludes that introduction of various electron withdrawing groups at the aryl ring and substitution of different functionalities around thiazolone nucleus could help to find out better anti-diabetic drug.

Diabetes is a most spreading chronicle disease effecting millions of peoples across the globe every year and this number increases day by day. To cure the human population from this dilemma, we had synthesized, characterized and evaluated the anti-diabetic behavior of our synthesized compounds. α-Amylase, in vitro anti-glycation and anti-oxidant assays were performed to find out good lead for Diabetes Mellitus. All tested compounds were found to be excellent anti-glycating agents with IC₅₀ values far better than standard amino-guanidine (IC₅₀ = 3.582 ± 0.002 µM). Compound 4m was most efficient glycation inhibitor (IC₅₀ = 1.095 ± 0.002 µM). Cytotoxicity of all compounds was determined with in vitro hemolytic assay and found all compounds safe and bio-compatible to humans at all tested concentrations. The inhibition potential was also examined with theoretical docking studies to support our experimental results against human pancreatic alpha-amylase (HPA) and human serum albumin (HSA) proteins. All compounds showed excellent binding affinity with HSA active pockets however, only compound 4h and 4k binding affinity was good with HPA.

Repeated dose, 28-day oral toxicity study of curcumin, anthocyanins, and sodium nitrite in Wistar rats.

OBJECTIVE: The goal of the present study was to examine the repeated dose 28-day oral toxicity of curcumin, anthocyanins, and sodium nitrite in Wistar rats. METHODS: For this purpose, forty-eight male Wistar rats were randomly divided into 8 groups (n = 6 each), encompassing untreated controls and experimental groups treated with curcumin, anthocyanins, and sodium nitrite. Three rats from each group were sacrificed by cervical dislocation under di-ethyl ether anesthesia after 2 and 4 weeks of therapy, respectively. Blood samples were collected for serum chemistry. All of the animals' livers, hearts, and kidneys were removed and sent for histopathological examination. RESULTS: After two weeks of inquiry, certain groups displayed higher hematological values, while others had lower values compared to the control group. AST, CK, and LDH enzyme activity were higher in groups 2-8, but urea concentrations were higher in groups 6 and 8. After four weeks, the Hb, MCH, and MCHC values in group 4 were greater, as were the WBC levels in groups 4 and 6, whereas other groups had lower MCV and WBC values. The weekly body weight gain was insignificantly different between treatment groups. Throughout the experiment, none of the animals perished. Male rats' liver, kidney, and heart underwent histopathological changes after ingesting curcumin, sodium nitrite, and anthocyanin. CONCLUSION: Based on the findings, rats were more detrimental when curcumin, sodium nitrite, and anthocyanin were ingested together than when they were consumed individually, as evidenced by histopathological abnormalities in the liver, kidneys, and heart.

Ceria nanocatalyst supported oxidative organic transformations of aromatic alcohols and p-nitrotoluene.

Hydrothermally derived nanocubes of CeO2 (10 nm) were explored as an efficient heterogeneous catalyst in the partial oxidation of aromatic alcohols to the corresponding aldehydes and aerobic oxidation of p-nitrotoluene to p-nitrobenzoic acid. CeO2 nanocatalyst was characterized by XRD, TEM, EDS, XPS, BET, FT-IR, TGA and UV-vis spectroscopy. TEM/HRTEM micrographs reveals the morphology with mostly cubic shaped nanostructures with exposed highly active {100} and {110} facets. Surface area of nanoceria determined by BET and found to be 33.8 m2/g. To demonstrate the universality of the catalytic system, the selective oxidation of different substrates of benzylic alcohol and complete oxidation of p-Nitrotoluene was investigated under mild conditions. Absolute selectivity towards their respective aldehydes was found to be 99.50% (benzaldehyde), 90.18% (p-chlorobenzaldehyde), 99.71% (p-nitrobenzaldehyde), 98.10% (p-fluorobenzaldehyde), 94.66% (p-anisaldehyde) and 86.14% (cinnamaldehyde). Moreover, the catalytic oxidative transformation of nitrotoluene results 100% conversion with 99.29% selectivity towards nitrobenzoic acid.

Exploring the solubility and intermolecular interactions of biologically significant amino acids l-serine and L-cysteine in binary mixtures of H2O + DMF, H2O + DMSO and H2O + ACN in temperature range from T = 288.15 K to 308.15 K.

In the presented work, a study on the solubility and intermolecular interactions of l-serine and L-cysteine was carried out in binary mixtures of H2O + dimethylformamide (DMF), H2O + dimethylsulfoxide (DMSO), and H2O + acetonitrile (ACN) in the temperature range of T = 288.15 K to 308.15 K. l-serine exhibited the highest solubility in water, while L-cysteine was more soluble in water-DMF. The solvation process was assessed through standard Gibbs energy calculations, indicating the solvation stability order: water-ACN > water-DMSO > water-DMF for l-serine, and water-DMF > water-DMSO > water-ACN for L-cysteine. This study also explored the influence of these amino acids on solvent-solvent interactions, revealing changes in chemical entropies and self-association patterns within the binary solvent mixtures.

A first principles based prediction of electronic and nonlinear optical properties towards cyclopenta thiophene chromophores with benzothiophene acceptor moieties.

In the current work, organic cyclopenta-thiophene (CPT) based derivatives (FICR and FICD1-FICD5) were designed by the modulation of end-capped acceptor group of the reference molecule i.e., FICR, to explore their nonlinear optical (NLO) response. The effect of terminal acceptor and donor groups in the tailored compounds was explored by using DFT based quantum calculations. The UV-Vis analysis, frontier molecular orbitals (FMOs), transition density matrix (TDM), natural bond orbitals (NBOs), density of states (DOS), nonlinear optical (NLO) analyses were performed at M06/6-311G(d,p) functional. The LUMO-HOMO band gaps of FICD1-FICD5 were found to be smaller (1.75-1.92 eV) comparative to FICR (1.98 eV). Moreover, the global reactivity parameters (GRPs) were correlated with the results of other analyses. FICD2 and FICD5 with lowest band gap 1.73 and 1.75 eV showed less hardness (0.86 and 0.87 eV, respectively), high softness (0.58 and 0.57 eV-1), and larger absorption spectrum (815 and 813 nm) in gaseous phase and (889 and 880 nm) in solvent phase among all entitled compounds. All the designed chromophores (FICD1-FICD5) demonstrated a significant NLO response as compared to FICR. Particularly, FICD2 and FICD5 exhibited the highest average linear polarizability (<α>) [2.86 × 10-22 and 2.88 × 10-22 esu], first hyperpolarizability (ßtot) (8.43 × 10-27 and 8.35 × 10-27 esu) and second hyperpolarizability (γtot) (13.20 × 10-32 and 13.0 × 10-32 esu) values as compared to the other derivatives. In nutshell, structural modeling of CPT based chromophores with extended acceptors, can be significantly utilized to achieve potential NLO materials.

Exploring progress in iron supplement formulation approaches for treating iron deficiency anemia through bibliometric and thematic analysis.

Anemia is a severe health issue that affects around one-third of the global population. Therefore, the present study aims to conduct a bibliometric analysis to investigate the research trends regarding advancements on iron formulations in treating iron deficiency anemia via oral or parenteral route. This study adopts thematic and bibliometric methods on existing research on novel iron formulations. It also provides perspective into the existing understanding on treatment strategies for iron deficiency anemia. This study is conducted on 543 papers on various ferrous and ferric formulations used in the treatment of iron deficiency anemia. The study period is from 1977 to 2022, and the papers are identified from the Scopus database. The bibliometric analysis was carried out using the R tool's Bibliometrix package. The study discusses performance analysis, including annual publications, geographic analysis, relevant affiliations, journal analysis, and citation analysis. In addition, the conceptual structure, including the co-occurrence network, thematic map, thematic evolution, intellectual structure highlighting co-citation analysis, and social structure depicting the collaboration network and collaboration world map, are presented. The results showed increased research on formulation strategies for the treatment of iron deficiency anemia from 2010 onwards. The top 5 contributing countries are the USA, Italy, India, Germany, and the UK, and peer-reviewed journals from the area of nutrition. The most trending areas of study are iron deficiency anemia in pregnancy, chronic kidney diseases, inflammatory bowel diseases, and various intravenous formulations used in its treatment. The authors from Europe collaborate the most with authors from other countries. The study concludes that a safer and more effective iron formulation is needed to reduce the prevalence of anemia. The findings of the study are helpful in advancing research on innovative formulations for treating iron deficiency anemia. The insights from the study are helpful to policymakers in designing specific health policies and investing more in research and development of novel formulations for the treatment of iron deficiency anemia.

14-Electron Redox Chemistry Enabled by Salen-Based π-Conjugated Framework Polymer Boosting High-Performance Lithium-Ion Storage.

A paucity of redox centers, poor charge transport properties, and low structural stability of organic materials obstruct their use in practical applications. Herein, these issues have been addressed through the use of a redox-active salen-based framework polymer (RSFP) containing multiple redox-active centers in π-conjugated configuration for applications in lithium-ion batteries (LIBs). Based on its unique architecture, RSFP exhibits a superior reversible capacity of 671.8 mAh g-1 at 0.05 A g-1 after 168 charge-discharge cycles. Importantly, the lithiation/de-lithiation performance is enhanced during operation, leading to an unprecedented reversible capacity of 946.2 mAh g-1 after 3500 cycles at 2 A g-1. The structural evolution of RSFP is studied ex situ using X-ray photoelectron spectroscopy, revealing multiple active C═N, C─O, and C═O sites and aromatic sites such as benzene rings. Remarkably, the emergence of C═O originated from C─O is triggered by an electrochemical process, which is beneficial for improving reversible lithiation/delithiation behavior. Furthermore, the respective strong and weak binding interactions between redox centers and lithium ions, corresponding to theoretical capacities of 670.1 and 938.2 mAh g-1, have been identified by density functional theory calculations manifesting 14-electron redox reactions. This work sheds new light on routes for the development of redox-active organic materials for energy storage applications.

Probing pharmaceutically important amino acids L-isoleucine and L-tyrosine Solubilities: Unraveling the solvation thermodynamics in diverse mixed solvent systems.

The study specifically investigates the solubilities of L-isoleucine and L-tyrosine in water-mixed solvent systems (DMF, DMSO, and ACN), exploring the behaviour of amino acids in complex environments. The experimental methods prioritize meticulous solvent purification to ensure reliable results. The work explores solubility data, uncovering temperature-dependent trends and intricate interactions influencing solubility in the chosen mixed solvent systems. The study emphasizes the impact of thermodynamic properties, solvent-solvent interactions, and amino acid structure on solubility patterns. The broader implications highlight the relevance of understanding amino acid behaviour in diverse solvent environments, offering potential applications in cosmetics and pharmaceutical industries. The distinct solubility patterns contribute valuable insights, enhancing on the understanding of the solution stability and interactions of L-isoleucine and L-tyrosine in different solvent systems. In conclusion, work suggests the enhanced utilization of L-isoleucine and L-tyrosine in various industries, driven by a profound understanding of their solubility in mixed solvent systems. The research expands our knowledge of amino acid behaviour, paving the way for advancements in industries relying on protein-based products and technologies.

Enhanced Photo/Electrocatalytic Hydrogen Evolution by Hydrothermally Derived Cu-Doped TiO2 Solid Solution Nanostructures.

Highly efficient nanocatalysts with a high specific surface area were successfully synthesized by a cost-effective and environmentally friendly hydrothermal method. Structural and elemental purity, size, morphology, specific surface area, and band gap of pristine and 1 to 5% Cu-doped TiO2 nanoparticles were characterized by powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), electron paramagnetic resonance (EPR), energy dispersive X-ray analysis (EDAX), inductively coupled plasma mass spectrometry (ICP-MS), liquid chromatography-high resolution mass spectrometry (LC-HRMS), scanning electron microscopy (SEM), transmission electron microscopy (TEM), BET surface area, Raman spectroscopy, photoluminescence spectroscopy (PL) and UV-visible diffused reflectance spectroscopy (UV-DRS) studies. The XPS and EPR findings indicated the successful integration of Cu ions into the TiO2 lattice. UV-DRS and BET surface area investigations revealed that with an increase in dopant concentration, Cu-doped TiO2 NPs show a decrease in band gap (3.19-3.08 eV) and an increase in specific surface area (169.9-188.2 m2/g). Among all compositions, 2.5% Cu-doped TiO2 has shown significant H2 evolution with an apparent quantum yield of 17.67%. Furthermore, the electrochemical water-splitting study shows that 5% Cu-doped TiO2 NPs have superiority over pristine TiO2 for H2 evolution reaction. It was thus revealed that the band gap tuning with the desired dopant concentration led to enhanced photo/electrocatalytic sustainable energy applications.

Phytochemical Elucidation and Effect of Maesa indica (Roxb.) Sweet on Alleviation of Potassium Dichromate-Induced Pulmonary Damage in Rats.

Maesa indica (Roxb.) Sweet is one of the well-known traditionally-used Indian plants. This plant is rich in secondary metabolites like phenolic acids, flavonoids, alkaloids, glycosides, saponins, and carbohydrates. It contains numerous therapeutically active compounds like palmitic acid, chrysophanol, glyceryl palmitate, stigmasterol, ß-sitosterol, dodecane, maesaquinone, quercetin 3-rhaminoside, rutin, chlorogenic acid, catechin, quercetin, nitrendipine, 2,3-dihydroxypropyl octadeca-9,12-dienoate, kiritiquinon, and ß-thujone. The Maesa indica plant has been reported to have many biological properties including antidiabetic, anticancer, anti-angiogenic, anti-leishmanial, antioxidant, radical scavenging, antibacterial, antiviral, and anti-coronavirus effects. One purpose of the current study was to investigate the leaves' metabolome via Triple-Time-of-Flight-Liquid-Chromatography-Mass Spectrometry (T-TOF LC/MS/MS) to identify the chemical constituents of the Maesa indica ethanolic extract (ME). Another purpose of this study was to explore the protective effect of ME against potassium dichromate (PD)-induced pulmonary damage in rats. Rats were assigned randomly into four experimental groups. Two different doses of the plant extract, (25 and 50 mg/kg), were administered orally for seven consecutive days before PD instillation injection. Results of our study revealed that ME enhanced cellular redox status as it decreased lipid peroxidation marker, MDA and elevated reduced glutathione (GSH). In addition, ME upregulated the cytoprotective signaling pathway PI3K/AKT. Moreover, ME administration ameliorated histopathological anomalies induced by PD. Several identified metabolites, such as chlorogenic acid, quercetin, apigenin, kaempferol, luteolin, and rutin, had previously indicated lung-protective effects, possibly through an antioxidant effect and inhibition of oxidative stress and inflammatory mediators. In conclusion, our results indicated that ME possesses lung-protective effects, which may be the result of its antioxidant and anti-inflammatory properties.

Star-shaped small donor molecules based on benzotriindole for efficient organic solar cells: a DFT study.

CONTEXT: The purpose of the S01-S05 series of end-capped modified donor chromophores is to amplify the energy conversion efficiency of organic solar cells. Using quantum chemical modeling, the photophysical and photoelectric characteristics of the S01-S05 geometries are examined. METHOD: The influence of side chain replacement on multiple parameters, including the density of states (DOS), molecular orbital analysis (FMOS), exciton-binding energy (Eb), molecular electrostatic potential analysis, dipole moment (µ), and photovoltaic characteristics including open circuit voltage (VOC), and PCE at minimal energy state geometries, has been investigated employing density functional theory along with TD-DFT analysis. The molar absorption coefficient (λmax) of all the proposed compounds (S01-S05) was efficiently enhanced by the terminal acceptor alteration technique, as demonstrated by their scaling up with the reference molecule (SR). Among all molecules, S04 has shown better absorption properties with a red shift in absorption having λmax at 845 nm in CHCl3 solvent and narrow energy gap (EG) 1.83 eV with least excitation energy (Ex) of 1.4657 eV. All created donors exhibited improved FF and VOC than the SR, which significantly raised PCE and revealed their great efficiency as OSC. Consequently, the results recommended these star-shaped molecules as easily attainable candidates for constructing extremely efficient OSCs.

Synthesis of millimeter-scale ZIF-8 single crystals and their reversible crystal structure changes.

Among various metal-organic frameworks (MOFs), the zeolitic imidazole framework (ZIF), constructed by the regular arrangement of 2-methylimidazole and metal ions, has garnered significant attention due to its distinctive crystals and pore structures. Variations in the sizes and shapes of ZIF crystals have been reported by changing the synthesis parameters, such as the molar ratios of organic ligands to metal ions, choice of solvents, and temperatures. Nonetheless, the giant ZIF-8 single crystals beyond the typical range have rarely been reported. Herein, we present the synthesis of millimeter-scale single crystal ZIF-8 using the solvothermal method in N,N-diethylformamide. The resulting 1-mm single crystal is carefully characterized through N2 adsorption-desorption isotherms, scanning electron microscopy, and other analytical techniques. Additionally, single-crystal X-ray diffraction is employed to comprehensively investigate the framework's mobility at various temperatures.

Millimeter-sized ZIF-8 single crystals were synthesized using the solvothermal method. These crystals exhibit a notable BET surface area of 1681 m²âˆ™g⁻¹ and demonstrate a reversible change in their crystal structure.

Photo/electro catalytic green hydrogen production promoted by Ga modified Co0.6Cu0.4Fe2O4 nano catalysts.

The current work concentrates on the fabrication of Ga doped Co0.6Cu0.4Fe2O4 nanocatalysts via sol-gel auto-combustion (SGA) for the production of green and sustainable source of energy i.e., hydrogen through photocatalytic and electrocatalytic routes. Single-phased cubic crystal structure with Fd3m geometry was observed through XRD patterns. FESEM images show the aggregated and spherical shaped grains with distinct grain boundaries and average grain size of 1.04 and 1.39 µm for the Co0.6Cu0.4Fe2O4, and Co0.6Cu0.4Ga0.02Fe1.98O4 nanomaterials. Soft magnetic behaviour with a coercivity (Hc) and saturation magnetization (Ms) of 235.32-357.26 Oe and 54.65-61.11 emu/g was obtained for the produced nanomaterials. The estimation of photocatalytic nature for generating H2 was conducted using the sacrificial agents i.e., 0.128 M Na2S and 0.079 M Na2SO3. The analysis focused on measuring the maximum H2 generation was achieved by photocatalysts throughout three consecutive 4-h cycles. Out of all compositions, Co0.6Cu0.4Ga0.02Fe1.98O4 nanomaterial have the highest photocatalytic activity of 16.71 mmol gcat-1. However, the electrocatalytic behaviour of prepared Co0.6Cu0.4GaxFe2-xO4 (x = 0.00-0.03) electrocatalysts were determined for HER (Hydrogen evolution reaction) reaction. The overpotential values of Co0.6Cu0.4Fe2O4, Co0.6Cu0.4Ga0.01Fe1.99O4, Co0.6Cu0.4Ga0.02Fe1.98O4, and Co0.6Cu0.4Ga0.03Fe1.97O4 catalysts at 10 mA cm-2 were -0.81, -0.85, -1.03, and 1.21 V, correspondingly. Thus, at cathode current density of 10 mA/cm-2, an elevation in overpotential was noted, which indicates that the undoped Co0.6Cu0.4Fe2O4 (x = 0.00) electrocatalyst have remarkable electrocatalytic HER activity. Consequently, owing to photo/electro catalytic water splitting traits, the prepared catalysts are highly efficient for the green hydrogen generation.

Effect of Phenolics from Aeonium arboreum on Alpha Glucosidase, Pancreatic Lipase, and Oxidative Stress; a Bio-Guided Approach.

Metabolic syndrome (MetS) is a global issue affecting over a billion people, raising the risk of diabetes, cardiovascular disorders, and other ailments. It is often characterized by hypertension, dyslipidemia and/or obesity, and hyperglycemia. Chemical investigation of Aeonium arboreum (L.) Webb & Berthel led to the isolation of six compounds, viz. ß-sitosterol, ß-sitosterol glucoside, myricetin galactoside, quercetin rhamnoside, kaempferol rhamnoside, and myricetin glucoside. Interestingly, A. arboreum's dichloromethane (DCM), 100 and 50% MeOH Diaion fractions and the isolated compound (quercetin-3-rhamnoside) revealed potent α-glucosidase inhibitory activity, especially 50% Diaion fraction. In addition, they also showed very potent antioxidant potential, especially the polar fractions, using DPPH, ABTS, FRAP, ORAC, and metal chelation assays. Notably, the 50% Diaion fraction had the highest antioxidant potential using DPPH and ORAC assays, while the 100% Diaion fraction and quercetin-3-rhamnoside showed the highest activity using ABTS, FRAP, and metal chelation assays. Also, quercetin-3-rhamnoside showed a good docking score of -5.82 kcal/mol in comparison to acarbose. In addition, molecular dynamic stimulation studies illustrated high stability of compound binding to pocket of protein. Such potent activities present A. arboreum as a complementary safe approach for the management of diabetes mellitus as well as MetS.

Promising impact of push-pull configuration into designed octacyclic naphthalene-based organic scaffolds for nonlinear optical amplitudes: a quantum chemical approach.

In opto-electronics, non-fullerene (NF) derivatives are regarded as efficient non-linear optical (NLO) materials. The present investigation was based on designing NF naphthalene-based derivatives (PCMD1-D9) with D-π-A configuration from PCMR. DFT analysis at M06/6-311G (d,p) level was accomplished to explore the photonic behavior of PCMD1-D9 compounds. Various kind of analysis like; UV-Vis, density of state (DOS), natural bond orbitals (NBOs), transition density matrix (TDM) and frontier molecular orbitals (FMOs) analyses were accomplished to understand the NLO properties of said chromophores. The configuration change led to considerable charge distribution over highest occupied and lowest unoccupied molecular orbitals with minimum band difference. The energy gap trend for all the entitled compounds was observed as; PCMD8 < PCMD5 = PCMD9 < PCMD6 < PCMD7 < PCMD4 < PCMD3 < PCMD2 < PCMD1 with the least band gap of 2.048 eV in PCMD8 among all the compounds. The UV-Visible spectrum of the entitled chromophores manifested high values of λmax in derivatives contrary to PCMR. Additionally, NBO findings explored effective intramolecular charge transfer and maximum energy of stabilization (34.31 kcal/mol) for PCMD8 chromophore. The highest linear polarizability (<α>) and dipole moment (µtot) values were exhibited by PCMD5 at 2.712 × 10-22. and 1.995 × 10-17 esu, respectively. PCMD8 push-pull configured molecular entity exhibited highest first hyper-polarizability (ßtot) at 4.747 × 10-27 esu and second hyper-polarizability at 6.867 × 10-32 esu. Overall, all the formulated chromophores exhibited significant NLO results contrary to PCMR. Hence, through this structural tailoring via various acceptors, effective NLO materials were obtained for optoelectronic applications.

High survival simultaneous occurrence of papillary thyroid carcinoma and ectopic thyroid with medullary thyroid carcinoma; case report and literature review.

Thyroid cancer is usually treated with surgical intervention followed by ablative radiotherapy if indicated to eliminate any metastases. Five-year survival rates are 99% for papillary thyroid carcinoma (PTC) and 82% for medullary thyroid carcinoma (MTC). The chances of survival decrease significantly with two simultaneous types of cancers and with male gender. PTC and MTC present as different entities. The coexistence of different types of thyroid carcinoma in a patient is a rare event. We report the case of a 45-year-old Saudi male with a rare synchronous occurrence of PTC in the thyroid gland, along with ectopic MTC with a unique prognosis over the years. Our case adds data to the literature supporting the coincidental coexistence of PTC and MTC.

Prediction of molecular interaction of Phosphodiesterase 10A inhibition by natural compounds: insights from structure-based screening and molecular dynamics simulations.

Phosphodiesterase 10 A (PDE10A) is an enzyme that regulates cyclic adenosine monophosphate (cAMP) and cyclic guanosine monophosphate (cGMP) levels in the brain, particularly in the striatum, which plays a critical role in movement control and reward processing. Inhibition of PDE10A can increase cAMP and cGMP levels, improving neuronal signaling and reducing symptoms of neuropsychiatric disorders such as schizophrenia, Huntington's disease, and Parkinson's disease. In this study, a structure-based virtual screening was conducted to identify potential anti-neuropsychiatric disorders compounds from phytoconstituents in the IMPPAT database. The ligands were docked against PDE10A, resulting in 40 compounds with appreciable docking scores. These 40 compounds underwent further ADMET predictions and drug likeliness, resulting in five potential compounds. Finally, based on the specific interactions, two compounds (Colladonin and Isopongachromene), were subjected to molecular dynamics (MD) simulation and MM-PBSA studies. The MM-PBSA analysis validated and captured the intermolecular interactions, indicating that Colladonin and Isopongachromene had appreciable binding affinities of -155.60 kJ.mol-1 and -108.28 kJ.mol-1, respectively and were promising candidates against neuropsychiatric disorders, targeting PDE10A. Overall, this study provides insight into the potential of PDE10A inhibitors as therapeutic agents for treating neuropsychiatric disorders, and Colladonin and Isopongachromene are promising compounds for further development.Communicated by Ramaswamy H. Sarma.

Role of prostanoids, nitric oxide and endothelin pathways in pulmonary hypertension due to COPD.

Pulmonary hypertension (PH) due to chronic obstructive pulmonary disease (COPD) is classified as Group 3 PH, with no current proven targeted therapies. Studies suggest that cigarette smoke, the most risk factor for COPD can cause vascular remodelling and eventually PH as a result of dysfunction and proliferation of pulmonary artery smooth muscle cells (PASMCs) and pulmonary artery endothelial cells (PAECs). In addition, hypoxia is a known driver of pulmonary vascular remodelling in COPD, and it is also thought that the presence of hypoxia in patients with COPD may further exaggerate cigarette smoke-induced vascular remodelling; however, the underlying cause is not fully understood. Three main pathways (prostanoids, nitric oxide and endothelin) are currently used as a therapeutic target for the treatment of patients with different groups of PH. However, drugs targeting these three pathways are not approved for patients with COPD-associated PH due to lack of evidence. Thus, this review aims to shed light on the role of impaired prostanoids, nitric oxide and endothelin pathways in cigarette smoke- and hypoxia-induced pulmonary vascular remodelling and also discusses the potential of using these pathways as therapeutic target for patients with PH secondary to COPD.

Influence of azacycle donor moieties on the photovoltaic properties of benzo[c][1,2,5]thiadiazole based organic systems: a DFT study.

Fullerene free organic chromophores are widely utilized to improve the efficacy of photovoltaic materials. Herein, we designed D-π-A-π-D form chromophores (TAZD1-TAZD5) via end-capped redistribution of donor moieties by keeping the same π-bridge and central acceptor unit for organic solar cells (OSCs). To analyze the photovoltaic characteristics of these derivatives, DFT estimations were accomplished at B3LYP/6-311 G (d,p) functional. Different investigations like frontier molecular orbital (FMO), absorption spectra (UV-Vis), density of states (DOS), binding energy (Eb), open circuit voltage (Voc), and transition density matrix (TDMs) were performed to examine the optical, photophysical and electronic characteristics of afore-mentioned chromophores. A suitable band gap (∆E = 2.723-2.659 eV) with larger bathochromic shift (λmax = 554.218-543.261 nm in acetonitrile) was seen in TAZD1-TAZD5. An effective charge transference from donor to acceptor via spacer was observed by FMO analysis which further supported by DOS and TDM. Further, lower binding energy values also supported the higher exciton dissociation and greater CT in TAZD1-TAZD5. Among all the designed chromophores, TAZD5 exhibited the narrowest Egap (2.659 eV) and maximum red-shifted absorption in solvent as well as gas phase i.e. 554.218 nm and 533.219 nm, respectively which perhaps as a result of the phenothiazine-based donor group (MPT). In a nutshell, all the tailored chromophores can be considered as efficient compounds for promising OSCs with a good Voc response, interestingly, TAZD5 is found to be excellent chromophores as compared to all these designed compounds.