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Energetic heterocycles, including pyridines, triazoles, and tetrazoles, exhibit greater density, heats of formation, and oxygen balance compared to their carbocyclic counterparts, making them a promising approach for synthesizing novel bis-tetrazole acetamides. Synthesized compounds A-F, some of which feature a chlorine atom attached to the phenyl ring, serve as valuable synthons for aryl coupling reactions. Analysis via 1H-NMR and 13C-NMR spectroscopy, as well as density functional considerations through B3LYP functional correlation with 6-311 + + G(d) and 6-31G(d) basis set, revealed the observed LUMO/HOMO energies and charge transfer within the molecule. Additionally, the dipole moment, chemical hardness, softness, ionization potential, local reactivity potential via Fukui indices and thermodynamic properties (entropy, enthalpy, and Gibbs free energy) of the molecule were calculated through density functional theory studies. In addition, Molecular Docking studies were conducted to investigate the anti-cancer potential of synthesized heterocyclic compounds against caspase 3, NF-KAPPA-B and P53 protein. Molecular docking analysis demonstrated a potent interaction between 2,2'-(5,5'-(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2,4-dinitrophenyl) acetamides (6d) and TP53 and NF-KAPPA-B with binding energies of − 11.8 kJ/mol and − 10.9 kJ/mol for TP53 and NF-KAPPA-B, respectively. Similarly, 2,2'-(5,5'–(1,4-phenylene)bis(1H-tetrazole-5,1-diyl))bis-N-(2-chlorophenyl) acetamides (6f) exhibited a strong interaction with caspase-3 with binding energy of -10.0 kJ/mol, indicating their potential as therapeutic agents against these proteins. Furthermore, the findings of current study was further strengthen by 100 ns molecular dynamics (MD) simulations. Finally, theoretical studies of oxygen balance and nitrogen percentage suggest that these molecules can be utilized as energetic materials. [ABSTRACT FROM AUTHOR]

One homoleptic (1) and three heteroleptic (2–4) palladium(II) complexes were synthesized and characterized by various physicochemical techniques, i.e., elemental analysis, FTIR, Raman spectroscopy, 1H, 13C, and 31P NMR. Compound 1 was also confirmed by single crystal XRD, showing a slightly distorted square planar geometry. The antibacterial results obtained via the agar-well diffusion method for compound 1 were maximum among the screen compounds. All the compounds have shown good to significant antibacterial results against the tested bacterial strains, Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus, except 2 against Klebsiella pneumonia. Similarly, the molecular docking study of compound 3 has shown the best affinity with binding energy scores of −8.6569, −6.5716, and −7.6966 kcal/mol against Escherichia coli, Klebsiella pneumonia, and Staphylococcus aureus, respectively. Compound 2 has exhibited the highest activity (3.67 µM), followed by compound 3 (4.57 µM), 1 (6.94 µM), and 4 (21.7 µM) against the DU145 human prostate cancer cell line using the sulforhodamine B (SRB) method as compared to cisplatin (>200 µM). The highest docking score was obtained for compounds 2 (−7.5148 kcal/mol) and 3 (−7.0343 kcal/mol). Compound 2 shows that the Cl atom of the compound acts as a chain side acceptor for the DR5 receptor residue Asp B218 and the pyridine ring is involved in interaction with the Tyr A50 residue via arene-H, while Compound 3 interacts with the Asp B218 residue via the Cl atom. The physicochemical parameters determined by the SwissADME webserver revealed that no blood-brain barrier (BBB) permeation is predicted for all four compounds, while gastrointestinal absorption is low for compound 1 and high for the rest of the compounds (2–4). As concluding remarks based on the obtained in vitro biological results, the evaluated compounds after in vivo studies might be a good choice for future antibiotics and anticancer agents. [ABSTRACT FROM AUTHOR]

The study describes the development and validation of a new microwell-based spectrophotometric assay for determination of olmesartan medoxomil (OLM) in tablets. The formation of a colored charge-transfer (CT) complex between OLM as an n-electron donor and 2,3-dichloro- -5,6-dicyano-1,4-benzoquinone (DDQ) as a p-electron acceptor was investigated, and employed as the basis for the development of the new assay. The proposed assay was conducted in 96-microwell plates. The absorbance of the colored-CT complex was measured at 460 nm with a microplate reader. Optimum conditions of the reaction and the analytical procedures of the assay were established. Under the optimum conditions, a linear relationship with a good correlation coefficient was found between the absorbance and the concentration of OLM in the range of 2-200 μg per well. The limits of detection and quantitation were 0.53 and 1.61 μg per well, respectively. No interference was observed from the excipients present in OLM tablets or from hydrochlorothiazide and amlodipine besylate that were co-formulated with OLM in some of its formulations. The assay was successfully applied to the analysis of OLM in tablets with good accuracy and precision. The assay described herein has a great practical value in the routine analysis of OLM in quality control laboratories, since it has a high throughput property and consumes low volumes of organic solvent. It thus offers a reduction in the exposure of analysts to the toxic effects of organic solvents, as well as a reduction in the cost of analysis.

Several kinds of anticancer drugs are presently commercially accessible, but low efficacy, solubility, and toxicity have reduced the overall therapeutic indices. Thus, the search for promising anticancer drugs continues. The interactions of numerous essential anticancer drugs with DNA are crucial to their biological functions. Here, the anticancer effects of N-ethyl toluene-4-sulphonamide (8a) and 2,5-Dichlorothiophene-3-sulphonamide (8b) on cell lines from breast and cervical cancer were investigated. The study also compared how these substances interacted with the hearing sperm DNA. The most promising anticancer drug was identified as 2,5-Dichlorothiophene-3-sulfonamide (8b), which showed GI50 of 7.2 ± 1.12 µM, 4.62 ± 0.13 µM and 7.13 ± 0.13 µM against HeLa, MDA-MB231 and MCF-7 cells, respectively. Moreover, it also exhibited significant electrostatic and non-electrostatic contributions to the binding free energy. The work utilized computational techniques, such as molecular docking and molecular dynamic (MD) simulations, to demonstrate the strong cytotoxicity of 2,5-Dichlorothiophene-3-sulfamide (8b) in comparison to standard Doxorubicin and cisplatin, respectively. Molecular docking experiments provided additional support for a role for the minor groove in the binding of the 2,5-Dichlorothiophene-3-sulfamide (8b)-DNA complex. The molecular docking studies and MD simulation showed that both compounds revealed comparable inhibitory potential against standard Doxorubicin and cisplatin. This study has the potential to lead to the discovery of new bioactive compounds for use in cancer treatment, including metallic and non-metallic derivatives of 2,5-Dichlorothiophene-3-sulfonamide (8b). It also emphasizes the worth of computational approaches in the development of new drugs and lays the groundwork for future research. [ABSTRACT FROM AUTHOR]

The study was conducted to estimate digestive juice protein and its correlation with economic traits of ten bivoltine silkworm breeds of silkworm (SK-1, SK-6, SK-22, SK-28, SK-33, CSR4, CSR2, NB4D2, DUN6 and APS4) during spring 2018 and spring 2019. The highest digestive juice protein content of 42.76 mg/ml was recorded in the silkworm breed SK1 followed by SK6 (38.36 mg/ml), SK22 (37.85 mg/ml), SK28 (36.27 mg/ml), SK33 (34.68 mg/ml), NB4D2 (34.67 mg/ml), CSR4 (32.37 mg/ml), CSR2 (30.81 mg/ml), Dun6 (28.73 mg/ml) and APS4 (19.97 mg/ml) and the highest digestive juice protein content of 35.72 mg/ml was recorded on fifth day of fifth instar and lowest peak of digestive juice protein content of 31.48 mg/ml was recorded on fourth day of the fifth instar. The results also confirmed that positive correlations of digestive juice protein with pupation rate (r = +0.928), weight of ten mature larvae (r = +0.725), single cocoon weight (r = +0.628), single shell weight (r = +0.713), shell ratio (r = +0.622), silk productivity (r = +0.715), cocoon yield per 10000 larvae by weight (r = +0.629), fecundity (r = +0.621) and raw silk percentage (r = +0.626). [ABSTRACT FROM AUTHOR]

The aim of the experiment was to estimate the levels of haemolymph amylase activities in several bivoltine silkworm breeds (Bombyx mori L). Additionally, correlations were established to look into their relationship with various economic parameters. The SK1 silkworm breed had a high amylase activity of 2.32 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.The amylase activities in other breeds include: SK6 (2.13 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.), SK33 (2.12 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.), SK22 (1.57 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.), SK28 (1.54 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.), NB4D2 (1.33 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.), CSR4 (0.86 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.), CSR2 (0.83 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.) and Dun6 (0.34 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min.). During the present study it was also revealed that highest peak of haemolymph amylase activity of 1.43 μM of para nitro phenol released / ml of haemolymph/ mg/protein/min. was recorded on fifth day of fifth instar. The haemolymph amylase activity was positively correlated with fecundity (r=+0.922), pupation rate (r=+0.746) and silk productivity (r=0.743) and negatively correlated with weight of ten mature larvae (r=-0.928), single cocoon weight (r=-0.988), single shell weight (r=-0.981), shell ratio (r=-0.932), cocoon yield by weight (r=-0.974), filament length (r=-0.939), raw silk recovery percentage (r=-0.954). The bivoltine breeds SK1, SK6, SK22, SK28, and SK33 have high amylase activity and might be used as genetic improvement markers in the future to create a productive silkworm breed that would be suitable for Kashmir’s temperate environment. [ABSTRACT FROM AUTHOR]

The perennial evergreen tea (Camellia sinensis) plant is one of the most popular nonalcoholic drinks in the world. Fertilizers and industrial, agricultural, and municipal activities are the usual drivers of soil contamination, contaminating tea plants with potentially toxic elements (PTEs). These elements might potentially accumulate to larger amounts in the leaves of plants after being taken up from the soil. Thus, frequent monitoring of these elements is critically important. The present study intended to determine PTEs (Al, Cr, Mn, Fe, Co, Ni, Cu, Zn, Cd, and Pb) in both tea leaves and infusions using ICP-OES. Various multivariate data analysis methods such as principal component analysis (PCA) and hierarchical cluster analysis (HCA) were employed to elucidate the potential sources of PTEs contamination, whether from anthropogenic activities or natural origins. Additionally, Pearson's correlation coefficient (PCC) was calculated to assess the relationships between the variables under study. The mean contents (mg/L) of all studied elements in tea infusions decreased in order Mn (150.59 ± 1.66) > Fe (11.39 ± 0.99) > Zn (6.62 ± 0.89) > Cu (5.86 ± 0.62) > Co (3.25 ± 0.64) > Ni (1.69 ± 0.23) > Pb (1.08 ± 0.16) > Cr (0.57 ± 0.09) > Cd (0.46 ± 0.09) > Al (0.05 ± 0.008), indicating that Mn exhibits the highest abundance. The mean concentration trend in tea leaf samples mirrored that of infusions, albeit with higher concentrations of PTEs in the former. The tolerable dietary intake (TDI) value for Ni and provisional tolerable monthly intake (PTMI) value for Cd surpassed the standards set by the WHO and EFSA. Calculated hazard index (HI < 1) and cumulative cancer risk (CCR) values suggest negligible exposure risk. Elevated levels of PTEs in commonly consumed tea products concern the public and regulatory agencies. [ABSTRACT FROM AUTHOR]