Metal Oxide-Impregnated Biochar for Azo Dye Remediation as Revealed through Kinetics, Thermodynamics, and Response Surface Methodology.

This study reports for the first time the adsorption capacity of a novel adsorbent Croton bonplandianus Baill. biochar. Its adsorption capacity was further enhanced by loading magnetic composites on it, which makes it an efficient medium for the adsorption of dyes. Two azo dyes, Basic Brown 1 (BB1) and Basic Orange 2 (BO2), were studied for their effective adsorption from aqueous media. A comprehensive characterization was performed by using scanning electron microscopy (SEM) and Fourier transform infrared spectroscopy (FTIR) to study the properties of Fe2O3-loaded C. bonplandianus Baill. biochar (FO-CBPBB). A series of batch experiments were conducted to optimize various parameters (pH, contact time, adsorbent amount, initial BB1 and BO2 concentrations, and temperature) for the maximum adsorption of BB1 and BO2 on the FO-CBPBB adsorbent. The percentage of BB1 and BO2 dyes that adsorb to FO-CBPBB under the best experimental circumstances (pH of solution 7, contact time 80 min, temperature of solution 40 °C, initial BB1 and BO2 dye concentrations 80 mg L-1, and adsorbent dose 1 g L-1) was 93 and 95%, respectively. The best adsorption of BB1 and BO2 was accomplished by optimizing the effects of several factors, including the starting dye concentration, contact time, and temperature, based on the central composite design. The Freundlich and Langmuir isotherm models were used to examine the equilibrium data. The Langmuir isotherm with the greatest adsorption capacity and R2 value effectively captured the experimental results. When kinetic parameters were investigated, it was found that pseudo-second-order was appropriate, reflecting the fact that the dye-adsorbent interaction was the rate-controlling factor in this study. The sorption process was endothermic and spontaneous, as shown by the thermodynamic variables. Based on the interaction between the adsorbent and azo dyes, it was concluded that the adsorption process was electrostatic in nature. Adsorbents that have been synthesized can effectively remove azo dyes from wastewater. Excellent regeneration efficiency was exhibited by FO-CBPBB, which makes it an eco-friendly and cost-effective alternative to other costly techniques applied for water purification.

Biosorption Potential of Arachis hypogaea-Derived Biochar for Cd and Ni, as Evidenced through Kinetic, Isothermal, and Thermodynamics Modeling.

Biochar derived from plant biomass has great potential for the decontamination of aqueous media. It is the need of the hour to test biochar derived from economical, easily available, and novel materials. In this regard, the present study provides insight into the sorption of two heavy metals, i.e., cadmium (Cd) and nickel (Ni), using native Arachis hypogaea and its biochar prepared through pyrolysis. The effect of different factors, including interaction time, initial concentration of adsorbate, and temperature, as well as sorbent dosage, was studied on the sorption of Cd and Ni through a batch experiment. Characterization of the native biowaste and prepared biochar for its surface morphology and functional group identification was executed using Fourier transform infrared (FTIR) spectroscopy and scanning electron microscopy (SEM). Results revealed the presence of different functional groups such as -OH on the surface of the adsorbent, which plays an important role in metal attachment. SEM reveals the irregular surface morphology of the adsorbent, which makes it easy for metal attachment. Thermogravimetric analysis shows the stability of A. hypogaea biochar up to 380 °C as compared with native adsorbent. The adsorption efficacy of A. hypogaea was found to be higher than that of native A. hypogaea for both metals. The best adsorption of Cd (94.5%) on biochar was observed at a concentration of 40 ppm, an adsorbent dosage of 2 g, a contact time of 100 min, and a temperature of 50 °C. While the optimum conditions for adsorption of Ni on biochar (97.2% adsorption) were reported at a contact time of 100 min, adsorbent dosage of 2.5 g, initial concentration of 60 ppm, and temperature of 50 °C. Results revealed that biochar offers better adsorption of metal ions as compared with raw samples at low concentrations. Isothermal studies show the adsorption mechanism as physical adsorption, and the negative value of Gibb's free energy confirms the spontaneous nature of the adsorption reaction. An increase in entropy value favors the adsorption process. Results revealed that the sorbent was a decent alternative to eliminate metal ions from the solution instead of costly adsorbents.

Adsorption potential of orange rind-based nanosorbents for the removal of cadmium(II) and chromium(VI) from contaminated water.

Heavy metals (HMs) in water are highly poisonous and carcinogenic agents for human health. To alleviate the toxic impacts of HMs, green remediation technologies are the need of the hour. In this regard, different nanosorbents (CMCG@ORP, ORAC, NiO/NPs, and NiO@ORAC/NCs) were synthesized in the present study, and the percentage removal of heavy metals [chromium(VI) and cadmium(II) ions] was evaluated. The nanosorbents were characterized by using FTIR, SEM, UV-Vis spectroscopy, and XRD. UV-Vis spectroscopy confirmed the synthesis of nanosorbents such as NiO/NPs and NiO@ORAC/NCs at 330.5 nm and 352.55 nm, respectively. The characterization studies show that the surface of synthesized nano-sorbents was highly coarse, uneven, and abrasive. XRD pattern deduced that the sample was of single phase, and no other impurity was detected except the face-centered cubic-phase peak of NiO. The maximum adsorption of Cd (91%) and Cr (92%) was found at initial concentrations of 100 and 60 ppm respectively at contact time = 180 min, temperature 25 °C, and with an adsorbent dose of 0.5 g. Isothermal, kinetic, and thermodynamic studies were also performed to evaluate the adsorption mechanisms and feasibility of the process. Adsorption mostly followed Freundlich isotherm which indicates the multilayer adsorption phenomenon and the negative value of Gibb's free energy showed the spontaneous nature and feasibility of the adsorption reaction. Surface complexation, ion exchange, surface precipitation, and the phenomenon of physical adsorption occurred on the sorbent surface which led to the attachment of Cd and Cr to the tested nanosorbents. In conclusion, NiO@ORAC/NCs were the most effective in the alleviation of Cd(II) and Cr(VI) ions in contaminated water.

Ecofriendly Synthesis of Magnetic Composites Loaded on Rice Husks for Acid Blue 25 Decontamination: Adsorption Kinetics, Thermodynamics, and Isotherms.

Addressing the growing need for methods for ecofriendly dye removal from aqueous media, this study explores the potential of rice husks coated with iron oxide (Fe2O3@RH composites) for efficient Acid Blue 25 decontamination. The adsorption potential of Acid Blue 25 is analyzed using raw rice husks and Fe2O3 nanoparticles in the literature, but their enhanced removal capacity by means of Fe2O3@RH composites is reported for the first time in this study. Fe2O3@RH composites were analyzed by using analytical techniques such as TGA, SEM, FTIR, BET, and the point of zero charge (pH(PZC)). The Acid Blue 25 adsorption experiment using Fe2O3@RH composites showed maximum adsorption at an initial concentration of Acid Blue 25 of 80 ppm, a contact time of 50 min, a temperature of 313 K, 0.25 g of Fe2O3@RH composites, and a pH of 2. The maximum percentage removal of Acid Blue 25 was found to be 91%. Various linear and nonlinear kinetic and isothermal models were used in this study to emphasize the importance and necessity of the adsorption process. Adsorption isotherms such as the Freundlich, Temkin, Langmuir, and Dubinin-Radushkevich (D-R) models were applied. The results showed that all the isotherms were best fitted on the data, except the linear form of the D-R isotherm. Adsorption kinetics such as the intraparticle kinetic model, the Elovich kinetic model, and the pseudo-first-order and pseudo-second-order models were applied. All the kinetic models were found to be best fitted on the data, except the PSO model (types II, III, and IV). Thermodynamic parameters such as ΔG° (KJ/mol), ΔH° (KJ/mol), and ΔS° (J/K*mol) were studied, and the reaction was found to be exothermic in nature with an increase in the entropy of the system, which supported the adsorption phenomenon. The current study contributes to a comprehensive understanding of the adsorption process and its underlying mechanisms through characterization, the optimization of the conditions, and the application of various models. The findings of the present study suggest practical applications of this method in wastewater treatment and environmental remediation.

In Silico and In Vitro Studies of 4-Hydroxycoumarin-Based Heterocyclic Enamines as Potential Anti-Tumor Agents.

The present study reports the one-step synthesis of several 3-formyl-4-hydroxycouramin-derived enamines (4a-4i) in good yields (65-94%). The characterization of the synthesized compounds was carried out via advanced analytical and spectroscopic techniques, such as melting point, electron impact mass spectrometry (EI-MS), 1H-NMR, 13C-NMR, elemental analysis, FTIR, and UV-Visible spectroscopy. The reaction conditions were optimized, and the maximum yield was obtained at 3-4 h of reflux of the reactants, using 2-butanol as a solvent. The potato disc tumor assay was used to assess Agrobacterium tumefaciens-induced tumors to evaluate the anti-tumor activities of compounds (4a-4i), using Vinblastine as a standard drug. The compound 4g showed the lowest IC50 value (1.12 ± 0.2), which is even better than standard Vinblastine (IC50 7.5 ± 0.6). For further insight into their drug actions, an in silico docking of the compounds was also carried out against the CDK-8 protein. The binding energy values of compounds were found to agree with the experimental results. The compounds 4g and 4h showed the best affinities toward protein, with a binding energy value of -6.8 kcal/mol.

Antioxidant, Hypoglycemic, Antilipidemic, and Protective Effect of Polyherbal Emulsion (F6-SMONSECCE) on Alloxan-Induced Diabetic Rats.

The current study focused on the antioxidant potential, α-amylase inhibitory activity, and hypoglycemic, hypolipidemic, and histoprotective (pancreas and kidney) effects of polyherbal emulsion on the alloxan-induced diabetic rats. Polyherbal formulations were prepared from extracts and oils of Nigella sativa (N. sativa), Citrullus colocynthis (C. colocynthis), and Silybum marianum (S. marianum). Out of nine stable formulations, one formulation named F6-SMONSECCE was found to be the best after its evaluation using antioxidant and in vitro α-amylase inhibition assay. The prepared herbal formulations showed significant (p < 0.05) antioxidant activity in terms of radical scavenging as 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric-reducing antioxidant power (FRAP) assays and also revealed the presence of a significant amount of total phenolic and flavonoid contents. "F6- SMONSECCE" (prepared with composition; Silybum marianum oil (SMO) + Nigella sativa extract (NSE) + Citrullus colocynthis extract CCE) was selected for an in vivo trial to ascertain its antidiabetic potential. The treatment dose was determined by using an acute toxicity trial on rats. Administration of alloxan (150 mg/kg b.w., i.p.) significantly (P < 0.05) augmented the blood glucose levels and lipid contents as total cholesterol (TC), triglycerides (TG), low-density lipoproteins (LDL-c), and very-low-density lipoproteins (VLDL-c). However, the levels of insulin and high-density lipoproteins (HDL-c) were found to be decreased, and the histopathological alterations were also found in the pancreas and kidney. The administration of the polyherbal formulation (F6-SMONSECCE) significantly attenuated the blood glucose levels (22.94%), TC (29.10%), TG (38.15%), LDL-c (27.58%), and VLDL-c (71.52%), whereas on the other side, the insulin (-149.15%) and HDL-c levels (-22.22%) were significantly increased. A significant histopathological normalization was observed in the pancreas and kidney tissues of the F6-SMONSECCE-treated rats. The current findings proposed that the prepared polyherbal formulation "F6-SMONSECCE" exhibited significant antioxidant, antilipidemic, and hypoglycemic potential and hence might be suggested as a remedy against diabetes or as a coadjuvant to synthetic medicines to maintain normal physiology.

Studying in vivo and in vitro effects of a novel polyvinyl benzyl chloride-D-glucaro-1, 4-lactonate polymer-coated bile duct stent for anti-biliary mud deposition.

BACKGROUND: We aim to coat a novel polyvinyl benzyl chloride-D-glucaro-1, 4-lactonate polymer-coated bile duct stent for anti-biliary mud deposition and investigate its in vivo and in vitro impacts. Biliary mud deposition is a leading cause of plastic biliary stent obstruction after its placement. Orally administrated D-glucaro-1, 4-lactonate is a specific competitive inhibitor of ß-glucuronidase that causes biliary mud deposition. METHODS: In this study, the stents coated with polyvinyl benzyl chloride-D-glucaro-1,4-lactonate polymer (PVBC-DGL) were placed in an ex vivo bile duct model perfused with porcine bile and observed every week until completely blocked. Post establishing the model of bile duct stenosis in piglets, stents are observed through endoscopy, hematology, patency time, and pathological changes within 6 months. RESULTS: The 70% PVBC-DGL stents achieved the highest percentage of the inhibitory effect when the drugs were completely released in vitro. Results were obtained from 14 pigs (5: no coating (original), 4: 0% coating, and 5: 70% coating). The overall patency time of the stents was prolonged in all groups; however, the group with 70% coated stents showed a significantly prolonged patency time as compared to no coating (original) and the 0% coating groups in pigs (23.4 ± 1.8 vs 11.2 ± 2.1 w (p = 0.05); 23.4 ± 1.8 vs 10.5 ± 2.5 w (p = 0.05), respectively). CONCLUSION: The stents with 70% PVBC-DGL better prevent and control the deposition of bile mud and prolong the patency time of stent placement in the subject animals and may be proposed for further clinical trials in patients.

Fluorescent and Phosphorescent Nitrogen-Containing Heterocycles and Crown Ethers: Biological and Pharmaceutical Applications.

Fluorescent molecules absorb photons of specific wavelengths and emit a longer wavelength photon within nanoseconds. Recently, fluorescent materials have been widely used in the life and material sciences. Fluorescently labelled heterocyclic compounds are useful in bioanalytical applications, including in vivo imaging, high throughput screening, diagnostics, and light-emitting diodes. These compounds have various therapeutic properties, including antifungal, antitumor, antimalarial, anti-inflammatory, and analgesic activities. Different neutral fluorescent markers containing nitrogen heterocycles (quinolones, azafluoranthenes, pyrazoloquinolines, etc.) have several electrochemical, biological, and nonlinear optic applications. Photodynamic therapy (PDT), which destroys tumors and keeps normal tissues safe, works in the presence of molecular oxygen with light and a photosensitizing drugs (dye) to obtain a therapeutic effect. These compounds can potentially be effective templates for producing devices used in biological research. Blending crown compounds with fluorescent residues to create sensors has been frequently investigated. Florescent heterocyclic compounds (crown ether) increase metal solubility in non-aqueous fluids, broadening the application window. Fluorescent supramolecular polymers have widespread use in fluorescent materials, fluorescence probing, data storage, bio-imaging, drug administration, reproduction, biocatalysis, and cancer treatment. The employment of fluorophores, including organic chromophores and crown ethers, which have high selectivity, sensitivity, and stability constants, opens up new avenues for research. Fluorescent organic compounds are gaining importance in the biological world daily because of their diverse functionality with remarkable structural features and positive properties in the fields of medicine, photochemistry, and spectroscopy.

Simvastatin-Loaded Lipid Emulsion Nanoparticles: Characterizations and Applications.

Simvastatin (SIM) is a diet drug to treat high lipid levels in the blood. It has the drawback of being metabolized in humans' gastrointestinal tract (GIT) when taken in an oral dosage form. To enhance the role of SIM in treating hyperlipidemias and bypassing its metabolism in GIT, a biodegradable nanocarrier as a SIM-loaded lipid emulsion nanoparticle via the solvent injection method was designed. Cholesterol acts as a lipid core, and Tween 80 was utilized to stabilize the core. The optimized nanoformulation was characterized for its particle diameter, zeta potential, surface morphology, entrapment efficiency, crystallinity, and molecular interaction. Furthermore, the transdermal hydrogel was characterized by physical appearance, rheology, pH, and spreadability. In vitro assays were executed to gauge the potential of LENPs and olive oil for transdermal delivery. The mean particle size and zeta potential of the optimized nanoparticles were 174 nm and -22.5 mV 0.127, respectively. Crystallinity studies and Fourier transform infrared analyses revealed no molecular interactions. Hydrogels showed a sustained release compared to SIM-loaded LENPs that can be proposed as a better delivery system for SIM. We encourage further investigations to explore the effect of reported formulations for transdermal delivery by in vivo experiments.

Biological and Hypoglycemic Effects of a Polyherbal Extract on Alloxanized Diabetic Rats.

The current study investigates the antioxidant, antidiabetic, hepatoprotective, and nephroprotective potentials of a polyherbal mixture containing the methanolic extracts of seeds from Nigella sativa, Cicer arietinum, Silybum marianum, and Citrullus colocynthis and the rhizome of Zingiber officinale. The polyherbal extract (PHE) showed significant total phenolic contents (187.17 GAE/g), ferric reducing power (28%), and radical-scavenging activity (86.16%). The PHE also showed a substantial hypoglycemic effect in alloxan-induced diabetic rats by reducing the blood glucose level of the PHE-treated rats (-48.64%) and increasing the insulin level (107.5%) as compared with the diabetic control group. Likewise, an increase in high-density lipoprotein (HDL) contents (22.95%) with an associated decrease in low-density lipoprotein (LDL) levels (-43.93%) was also noted. A significant decrease in serum levels of liver marker enzymes, e.g., SGPT (-36%), SGOT (-31%), and serum ALP (-12%), was also observed as compared with the standard drug-treated group. Based on the findings of the study, it may be suggested that PHE helps ameliorate the severity of diabetes as a herbal remedy and might be employed in nutra-pharmaceuticals, replacing synthetic antidiabetic compounds.

Therapeutic potential and bioactive phenolics of locally grown Pakistani and Chinese varieties of ginger in relation to extraction solvents

Abstract Current study compares the Therapeutic/nutra-pharmaceuticals potential and phenolics profile of Pakistani grown Pakistani and Chinese varieties of ginger. Crude yield of bioactive components from the varieties tested, using different extraction solvents including chloroform, ethyl acetate, ether, methanol, ethanol and distilled water. The crude bioactives varied from 14.1-82.5%. The highest extraction yield was noted for Pakistani species. The HPLC analysis revalued significant amounts of phenolics including vanillin, protocatechuic, vanillic, ferulic, sinapinic and cinnamic acids. The highest anti-inflammatory activity was shown by ethanolic extract of Pakistani variety (IC50: 26.5±1.8) whereas Chinese variety exhibited potent anticancer potential against MCF-7 cell line (Inhibition: 91.38 %). The Chinese variety in general showed higher phenolics and anticancer, while the Pakistani exhibited higher anti-inflammatory activity. Pakistani grown ginger and ethanolic extract of Chinese ginger showed highest antimicrobial activity against Pseudomonas aeruginosa 18.0±0.02 & 15.00±0.02 mm respectively. Minimum results obtained with water for both varieties of ginger with range of 7.2±0.22 and 6±0.07 respectively. Moreover, the phenolics composition, anti-inflammatory, antibacterial and anticancer activities of both tested varieties of ginger were notably affected as a function of extraction solvents. Our findings advocate selection of appropriate solvent for recovery of effective phenolic bioactive compounds from ginger verities to support the Nutra-pharmaceutical formulation.

Effectiveness of Natural Antioxidants against SARS-CoV-2? Insights from the In-Silico World.

The SARS CoV-2 pandemic has affected millions of people around the globe. Despite many efforts to find some effective medicines against SARS CoV-2, no established therapeutics are available yet. The use of phytochemicals as antiviral agents provides hope against the proliferation of SARS-CoV-2. Several natural compounds were analyzed by virtual screening against six SARS CoV-2 protein targets using molecular docking simulations in the present study. More than a hundred plant-derived secondary metabolites have been docked, including alkaloids, flavonoids, coumarins, and steroids. SARS CoV-2 protein targets include Main protease (MPro), Papain-like protease (PLpro), RNA-dependent RNA polymerase (RdRp), Spike glycoprotein (S), Helicase (Nsp13), and E-Channel protein. Phytochemicals were evaluated by molecular docking, and MD simulations were performed using the YASARA structure using a modified genetic algorithm and AMBER03 force field. Binding energies and dissociation constants allowed the identification of potentially active compounds. Ligand-protein interactions provide an insight into the mechanism and potential of identified compounds. Glycyrrhizin and its metabolite 18-ß-glycyrrhetinic acid have shown a strong binding affinity for MPro, helicase, RdRp, spike, and E-channel proteins, while a flavonoid Baicalin also strongly binds against PLpro and RdRp. The use of identified phytochemicals may help to speed up the drug development and provide natural protection against SARS-CoV-2.

Gastric Cancer Screening Methods: A Comparative Study of Two Scoring Methods.

OBJECTIVE: To evaluate the Li's and Japanese scoring methods scoring for screening early gastric cancer in a healthy population. METHODS: During January 2016-December 2018, profiles of the healthy people participated in a physical examination in the first people's Hospital of Shanghai were collected. A total of 342 volunteers, including 137 males and 205 females ageing 40-74, were enrolled. After recording the basic information, all volunteers were scored using the Japan scoring method and the new gastric cancer screening score (ie, Li's score). The subjects' work characteristics (ROC curve) were drawn according to the patient's endoscopic pathological examination to indicate early gastric cancer, to determine the best cut-off point for the diagnosis of early gastric cancer by Japanese scoring and Li's scoring, respectively. The sensitivity and specificity of both scoring methods were calculated as well. RESULTS: The area under the ROC curve of Japanese and Li's score, in the diagnosis of early gastric cancer, was 0.763 and 0.837, respectively. Japanese and Li's score ≥14 were considered as the best cut-off point. The sensitivity and specificity of Li's scoring were 63.60% and 91.10%, respectively. The sensitivity and specificity of the Japanese score were 54.50% and 87.50%, respectively. The area under the ROC curve in Li's scoring is more significant than that in Japanese scoring, and there was a substantial difference in the two methods (P<0.05). CONCLUSION: Both Li's scoring and Japanese scoring have shown good screening value for early gastric cancer in a healthy population, but Li's scoring is more sensitive/specific than Japanese scoring.

Sanjie Yiliu Formula Inhibits Colorectal Cancer Growth by Suppression of Proliferation and Induction of Apoptosis.

Colorectal cancer (CRC) is one of the most common malignancies worldwide. As current therapies toward CRC, including chemotherapy and radiotherapy, pose limitations, such as multidrug resistance (MDR) as well as the intrinsic and potential cytotoxic effects, necessitating to find more effective treatment options with fewer side effects, traditional Chinese medicine (TCM) has an advantage in complementary therapies. In the present study, 3-(4,5-dimethylthiozol-2-yl)-2,5-diphenyltetrazolium bromide (MTT assays), trypan blue staining, colony formation, 4,6-diamidino-2-phenylindole dihydrochloride (DAPI) staining, cell cycle determination, and Annexin V-FITC/PI staining were used to examine the efficacy of Sanjie Yiliu Formula (SJYLF) against CRC proliferation and to investigate its underlying molecular mechanisms through protein expression of various proapoptotic factors by quantitative polymerase chain reaction (q-PCR) and Western blotting. This four-herb-TCM SJYLF can be suggested as one of the decoctions clinically effective in late-stage cancer treatment. Our results suggest that SJYLF robustly decreased the viability of only CRC cell lines (HCT-8, SW-480, HT-29, and DLD-1) and not the normal human kidney cells (HK-2). Moreover, SJYLF significantly suppressed proliferation and induced apoptosis in HCT-8 and downregulated cyclin D1, CDK4, and BCL-2, while Bax expression was upregulated at both mRNA and protein expression levels.

Personal-Care Cosmetic Practices in Pakistan: Current Perspectives and Management.

To look superior and acceptable in society, people from all over the world use various types of cosmetic products to enhance or alter their facial appearance and body texture. In recent times, an exponential surge in cosmetic use has been observed in Pakistan, and hence spending money on personal-care products is high. However, there are many reported facts about high loads of lead, mercury, copper, and others hazardous and cancerous elements in local Pakistani cosmetic brands. Consumers of these brands are at high risk of many clinical issues, including cancer. As such, it is a necessity to make people aware of the devastating harmful effects related to cosmetic use. The aim of this study was to provide information for stakeholders and raise awareness in the general public about the use of these local unauthorized personal-care cosmetic products, along with government strategies to stop this cosmetic blight on human health.

Exploration of Noncovalent Interactions, Chemical Reactivity, and Nonlinear Optical Properties of Piperidone Derivatives: A Concise Theoretical Approach.

The organic compounds with a π-bond system lead to electric charge delocalization which enables them to reveal fascinating nonlinear optical properties. Mono-carbonyl curcuminoids also have an appealing skeleton from the conjugation view point. Interesting chemical structures of the 3,5-bis(arylidene)-N-benzenesulfonyl-4-piperidone derivatives motivated us to perform density functional theory (DFT)-based studies. Therefore, computations using the B3LYP/6-311G(d,p) functional of DFT were executed to explore geometric parameters, highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) energies, and natural bond orbital (NBO) analyses. Moreover, three different functionals such as HF, B3LYP, and M06 with the 6-311G(d,p) basis set were used to investigate the average polarizability ⟨α⟩ and first hyperpolarizability (ßtot)-based properties of all compounds. A good concurrence among calculated and experimental parameters was obtained through root mean square error calculations. The molecular stability of piperidone derivatives was examined using the Hirshfeld surface and NBO analyses. Natural population analysis was also performed to obtain insights about atomic charges. Calculated HOMO-LUMO energies showed that charge transfer interactions take place within the molecules. Moreover, global reactivity parameters including electronegativity, chemical hardness, softness, ionization potential, and electrophilicity were calculated using the HOMO and LUMO energies. The average polarizability ⟨α⟩ and first hyperpolarizability (ßtot) values of all compounds were observed to be larger in magnitude at the aforesaid functional than the standard compound.

A facile sonochemical protocol for synthesis of 3-amino- and 4-amino-1,2,4-triazole derived Schiff bases as potential antibacterial agents.

A facile method has been developed for the synthesis of Schiff bases derived from substituted and unsubstituted 3-amino- and 4-amino-1,2,4-triazoles. Condensation of the aminotrizoles with a variety of aromatic aldehydes afforded desired Schiff bases in excellent yields in 3-5 minutes of exposure to ultra-sound. The synthesized compounds were characterized by means of IR, 1HNMR and Mass spectrometry. The synthesized compounds were also screened for their antibacterial potential against Gram-negative (Escherichia coli, Shigella sonnei, Pseudomonas aeruginosa and Salmonella typhi) and two Gram-positive (Staphylococcus aureus and Bacillus subtilis) strains.

Symmetrical Heterocyclic Cage Skeleton: Synthesis, Urease Inhibition Activity, Kinetic Mechanistic Insight, and Molecular Docking Analyses.

The present study focuses on the design and synthesis of a cage-like organic skeleton containing two triazole rings jointed via imine linkage. These molecules can act as urease inhibitors. The in-vitro urease inhibition screening results showed that the combination of the two triazole skeleton in the cage-like morphology exhibited comparable urease inhibition activity to that of the reference thiourea while the metallic complexation, especially with copper, nickel, and palladium, showed excellent activity results with IC50 values of 0.94 ± 0.13, 3.71 ± 0.61, and 7.64 ± 1.21 (3a⁻c), and 1.20 ± 0.52, 3.93 ± 0.45, and 12.87 ± 2.11 µM (4a⁻c). However, the rest of compounds among the targeted series exhibited a low to moderate enzyme inhibition potential. To better understand the compounds' underlying mechanisms of the inhibitory effect (3a and 4a) and their most active metal complexes (3b and 4b), we performed an enzymatic kinetic analysis using the Lineweaver⁻Burk plot in the presence of different concentrations of inhibitors to represent the non-competitive inhibition nature of the compounds, 3a, 4a, and 4b, while mixed type inhibition was represented by the compound, 3b. Moreover, molecular docking confirmed the binding interactive behavior of 3a within the active site of the target protein.

Altholactone Inhibits NF-κB and STAT3 Activation and Induces Reactive Oxygen Species-Mediated Apoptosis in Prostate Cancer DU145 Cells.

Altholactone, a natural compound isolated from Goniothalamus spp., has demonstrated anti-inflammatory and anticancer activities, but its molecular mechanisms are still not fully defined. Nuclear factor kappa B (NF-κB) and signal transducer and activator of transcription 3 (STAT3) play pivotal roles in the cell survival of many human tumors. The objective of this study was to elucidate the mechanism of action of altholactone against prostate cancer DU145 cells and to evaluate whether its effects are mediated by inhibition of NF-κB and STAT3 activity. Altholactone inhibited proliferation of DU145 cells and induced cell cycle arrest in S phase and triggered apoptosis. Reporter assays revealed that altholactone repressed p65- and TNF-α-enhanced NF-κB transcriptional activity and also inhibited both constitutive and IL-6-induced transcriptional activity of STAT3. Consistent with this, altholactone down-regulated phosphorylation of STAT3 and moreover, decreased constitutively active mutant of STAT3 (STAT3C)-induced transcriptional activity. Altholactone treatment also results in down-regulation of STAT3 target genes such as survivin, and Bcl-2 followed by up regulation of pro-apoptotic Bax protein. However, pre-treatment with the antioxidant N-acetylcysteine (NAC) significantly inhibited the activation of Bax and prevented down-regulation of STAT3 target genes. Collectively, our findings suggest that altholactone induces DU145 cells death through inhibition of NF-κB and STAT3 activity.