BMC Chemistry最新文献

A series of new benzylideneiminophenylthiazole analogues were designed and synthesized. Common spectroscopic methods, such as FT-IR, ¹H-, ¹³C-NMR, and MASS spectra, and elemental analysis, were used to confirm the molecular structures. Then, the antioxidant, cytotoxicity, and anti-bacterial effects of synthesized analogues were assessed against 2,2-diphenyl-1-picrylhydrazyl (DPPH), three cancer cell lines, and two bacterial strains, respectively. Among the analogues, 7f was detected as the most potent compound for antioxidant activity. Moreover, the compounds 7b, 7f, and 7 g exhibited the maximum cytotoxicity activity against MCF-7, HepG-2, and A549 cell lines, respectively. Finally, 7e showed the highest anti-bacterial activity against both S. aureus and E. coli strains. It was concluded from the antioxidant, cytotoxicity, and anti-bacterial effects that the benzylideneiminophenylthiazoles might serve as candidate molecules for the development of small molecules with medicinal potential.

Herein, a novel UV spectrophotometric method coupled with chemometric tools was developed for the simultaneous determination of three fluoroquinolone antibiotics: ciprofloxacin, lomefloxacin, and enrofloxacin. Such integration of UV spectroscopy and chemometric analysis proved to be a simple, rapid, and cost-effective approach for the quantification of these clinically important pharmaceutical compounds and aid in their quality control analysis. The method employed firefly algorithm for variable selection and partial least squares (PLS) regression for model calibration. The developed method was validated by independent test set in addition the accuracy, intra and inter-day precision as per ICH guidelines which showed a satisfactory performance with mean recovery ranged between 98.18 and 101.83 with %RSD < 2. Besides, the developed method displayed ultrasensitive levels with LODs (0.0803, 0.1125, 0.1309 µg/mL) and LOQs (0.2434, 0.3409, 0.3968 µg/mL) for ciprofloxacin, lomefloxacin, and enrofloxacin, respectively. The greenness and blueness of the developed method were also evaluated using the recently proposed Analytical GREEnness metric approach (AGREE) and Blue applicability grade index (BAGI) tools, which showed a high AGREE score of 0.79 and a BAGI score of 77.5. These results indicate that the developed method provides an environmentally friendly alternative to the traditionally used chromatographic techniques, while maintaining high analytical practicability. Finally, the application of the developed methodology was demonstrated on real pharmaceutical and tap water samples, and the results were in good agreement with those obtained by the reference HPLC method indicating the reliability and suitability of the proposed spectrophotometric method for routine analysis of fluoroquinolone antibiotics.

In the current study, molecular hybridization between the oxindole core and benzothiazole system through an acetohydrazide moiety was accomplished for the design of a new series of oxindole–benzothiazole hybrids 9a–r targeting CDK2 for cancer therapy. The afforded hybrids displayed promising growth inhibitory activity on NCI cancer cell lines at 10 µM. Compound 9o displayed mean GI% = 55.91%. Based on the potent activity of 9o, it was further assessed for its cytotoxic activity at five dose level and it demonstrated GI₅₀ reaching 2.02 µM. Analysis of the cell cycle of the prostate cancer cell line DU145 after treatment with 9o confirmed its ability to arrest its cell cycle at the G1 phase. Moreover, 9o proved its ability to potentiate the apoptosis and necrosis of the same cell line. Furthermore, the oxindole–benzothiazole hybrids 9b, 9f and 9o showed IC₅₀ = 0.70, 0.20 and 0.21 µM, respectively on CDK2. Besides, molecular docking simulation of the synthesized oxindole–benzothiazole hybrid 9o proved the expected binding mode which involves the accommodation of the oxindole moiety in the ATP binding pocket where it is involved in hydrogen bonding and hydrophobic interactions with the essential amino acids in the hinge region while the benzothiazole moiety is oriented toward the solvent region. Investigation of the physicochemical properties of the hybrids 9a–r highlights their acceptable ADME properties that can be somewhat developed for the discovery of new anticancer agents.

In this body of work, a chemical known as 2-cyano-N-(4-morpholino benzyl dine) acetohydrazide (CMBAH) is explored for its ability to suppress the carbidic austempered ductile iron (CADI) corrosion in 1M H₂SO₄. Density functional theory was used in experiments and theoretical investigations to investigate the inhibiting impact. The corrosion of CADI alloys in 1M H₂SO₄ produced a corrosion resistance superior to that of CADI heat treatment (H.T.). As-cast carbidic ductile iron (CDI) 4 alloy with 1.5%t Cr-Nb has a corrosion rate (C.R.) of 11.69 mm/year, which drops to 5.31 mm/year at HT-275 °C and 6.13 mm/year at HT-375 °C. When describing the adsorption of inhibitors, the Langmuir adsorption isotherm is the most effective method. The findings of the G_ads show that the inhibition was induced mainly by the physisorption on the surface CADI alloys. In addition to this, it was found that the results of the experiments and the hypotheses were largely harmonious with one another. The formation of protective layers on the CADI surfaces is also visible in the images captured by the SEM. In 1M H₂SO₄, these Schiff base inhibitors effectively prevent corrosion caused by CADI. However, the combination of inhibitors leads to a fine microstructure with ausferrite and narrow ferrite needles, promoting corrosion resistance. The CADI needles rated an upper ausferritic microstructure with wide ferrite needles.

Cardiovascular diseases, especially hypertension, stand as prominent contributors to global mortality. Hypertension, often referred to as a silent killer syndrome, necessitates the use of multiple medications for effective control and management. A new environmentally friendly HPLC–DAD method is introduced in this study for the concurrent analysis of telmisartan (TEL), chlorthalidone (CHT) and amlodipine besylate (AML), in both pure forms and combined pharmaceutical dosage form. An isocratic elution mode was employed to achieve chromatographic separation, utilizing an Inertsil C₁₈ column (250 × 4.6 mm, 5.0 µm) and a mobile phase mixture of acetonitrile and phosphate buffer (pH 3.0 ± 0.1) with ratio of 35:65, v/v. The separation was achieved within 10 min at a flow rate of 1.0 mL/min. The proposed method's validation was carried out following the guidelines outlined by the International Council for Harmonisation (ICH). The achieved linearity range was 1.0–140.0 μg/mL for TEL and 1.0–100.0 μg/mL for CHT and AML with quantification limits of 0.061, 0.177, and 0.313 μg/mL for TEL, CHT, and AML, respectively. The fixed combination tablet dosage form demonstrated acceptable release profile, as indicated by the in-vitro dissolution studies. The studied dissolution media were phosphate buffer pH 7.5, 0.01 N HCl, and water, utilizing a USP type II apparatus at 37 ± 0.5 °C with a stirring rate of 75 rpm. The proposed method was applied successfully for the quality assessment of Telma-ACT® Tablets with good precision and accuracy. Various tools were used for evaluating the level of greenness, including Green Analytical Procedure Index (GAPI), Analytical Greenness Metric for Sample Preparation (AGREEprep), Analytical Eco-Scale (AES), and Analytical Method Greenness Score (AMGS). These tools had confirmed the eco-friendliness of the proposed method. Additionally, the newly introduced White Analytical Chemistry (WAC), and the Blue Applicability Grade Index (BAGI) have been specifically developed to evaluate the sustainability and the applicability of the method.

The solubility and thermodynamic properties of the anti-inflammatory drug aceclofenace (ACF) have been assessed in a range of {2-(2-ethoxyethoxy)ethanol (Carbitol) + water} combinations at temperatures ranging from 298.2 K to 318.2 K and atmospheric pressure of 101.1 kPa. The shake flask method was employed to determine the solubility of ACF, and various models including “van’t Hoff, Apelblat, Buchowski-Ksiazczak λh, Yalkowsky-Roseman, Jouyban-Acree, and Jouyban-Acree-van’t Hoff models” were used to validate the results. The computational models demonstrated a strong correlation with the experimental ACF solubility data, as indicated by the error values of < 3.0%. In the compositions of {Carbitol + water}, the ACF mole fraction solubility was enhanced by temperature and Carbitol mass fraction. The solubility of ACF in mole fraction was found to be lowest in pure water (1.07 × 10^− 6 at 298.2 K), and highest in pure Carbitol (1.04 × 10^− 1 at 318.2 K). Based on the positive values of the calculated thermodynamic parameters, the dissolution of ACF was determined to be “endothermic and entropy-driven” in all of the {Carbitol + water} solutions that were studied. It was also observed that enthalpy controls the solvation of ACF in solutions containing {Carbitol + water}. ACF-Carbitol had the strongest molecular interactions in contrast to ACF-water. Based on the results of this study, Carbitol holds significant potential for enhancing the solubility of ACF in water.

In order to explore the role of topological indices for predicting physio-chemical properties of anti-HIV drugs, this research uses python program-based algorithms to compute topological indices as well as machine learning algorithms. Degree-based topological indices are calculated using Python algorithm, providing important information about the structural behavior of drugs that are essential to their anti-HIV effectiveness. Furthermore, machine learning algorithms analyze the physio-chemical properties that correspond to anti-HIV activities, making use of their ability to identify complex trends in large, convoluted datasets. In addition to improving our comprehension of the links between molecular structure and effectiveness, the collaboration between machine learning and QSPR research further highlights the potential of computational approaches in drug discovery. This work reveals the mechanisms underlying anti-HIV effectiveness, which paves the way for the development of more potent anti-HIV drugs. This work reveals the mechanisms underlying anti-HIV efficiency, which paves the way for the development of more potent anti-HIV drugs which demonstrates the invaluable advantages of machine learning in assessing drug properties by clarifying the biological processes underlying anti-HIV behavior, which paves the way for the design and development of more effective anti-HIV drugs.

Topical tapinarof is used to treat plaque psoriasis (a skin disease in which red and scaly patches form are appeared on some areas of the body). The goal of the current research is to establish a facile and rapid fluorimetric technique for tapinarof analysis. The approach relied on the reaction between the drug and zinc ion through metal complexation to produce a highly-fluorescent product. The fluorescence was further enhanced by adding sodium dodecyl sulfate, and it was observed at 542 nm following excitation at 497 nm. With a correlation coefficient of 0.9997, the association between emission intensity and tapinarof concentration was linear between 2.0 and 120 ng mL⁻¹. 1.021 ng mL⁻¹ was the quantitation limit while 0.366 ng mL⁻¹ was the detection limit. The buffer type, pH and concentration, type of surfactant and concentration, and finally the diluting solvent were among the reaction conditions that were closely examined and it was found that the optimum conditions were obtained upon employing teorell-stenhagen buffer optimized at pH 6.0, 1.38 × 10^–2 M SDS and distilled water as a solvent are the suitable choice. With great precision and reliability, the drug under study was quantified using this method in ointment formulations. The proposed method's level of greenness was assessed using two methodologies: the analytical greenness metric (AGREE) and the Green Analytical Procedure Index (GAPI), with good recovery results ensuring high efficiency of the proposed approach on analysis of ointment without any interference from additives and excipients.

Recently, phytochemicals play an important role in cancer management. Curcumin (CUR), a natural phytochemical, has been co-administered with widespread chemotherapeutic agents such as doxorubicin (DOX) due to its excellent antitumor activity and the ability to lower the adverse reactions and drug resistance cells associated with DOX use. The present study aims to determine DOX and CUR utilizing a label-free, selective, sensitive, and precise synchronous spectrofluorimetric method. The obvious overlap between the emission spectra of DOX and CUR prevents simultaneous estimation of both analytes by conventional spectrofluorimetry. To solve such a problem, synchronous spectrofluorimetric measurements were recorded at Δλ = 20 nm, utilizing ethanol as a diluting solvent. Curcumin was recorded at 442.5 nm, whereas DOX was estimated at 571.5 nm, each at the zero-crossing point of the other one. The developed method exhibited linearity over a concentration range of 0.04–0.40 μg/mL for CUR and 0.05–0.50 μg/mL for DOX, respectively. The values of limit of detection (LOD) were 0.009 and 0.012 µg/mL, while the values of limit of quantitation (LOQ) were 0.028 and 0.037 µg/mL for CUR and DOX, respectively. The adopted approach was carefully validated according to the guidelines of ICH Q₂R₁. The method was utilized to estimate CUR and DOX in laboratory-prepared mixtures and human biological matrices. It showed a high percentage of recoveries with minimal RSD values. Additionally, three different tools were utilized to evaluate the greenness of the proposed approach.