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In this research, a novel nano-biocomposite material, namely, tungsten trioxide-Butea monosperma leaf powder (WO3@BLP), is an effective and eco-friendly adsorbent used for the mitigation of congo red (CR) and crystal violet (CV) dyes from its aqueous phase. The as-prepared WO3@BLP was characterized using Fourier transform infrared spectroscopy (FT-IR), X-ray diffraction (XRD), field emission scanning electron microscopy (FE-SEM), transmission electron microscopy (TEM), DLS analysis, and TGA. Many factors such as solution pH, WO3@BLP dose, temperature, contact time, and initial CR/CV dye concentrations were exploited to monitor the adsorption efficiency of WO3@BLP composites. The biosorption of both CR and CV dyes followed the Langmuir isotherm, with maximum adsorption capacities (qmax) reaching 84.91 mg g−1 for CR at pH 2.3 and 162.75 mg g−1 for CV at pH 8, fitting of kinetics data to the PSO model with closed values of qeexp (mg g−1) and qecal (mg g−1), i.e., 25.69 to 25.38 mg g−1 for CR dye and 29.06 to 29.08 mg g−1 for CV dye. The interaction mechanism behind the adsorption of CR and CV dyes onto the WO3@BLP bionanocomposite includes electrostatic interaction and surface complexation. The synthesized materials were tested for antifungal activity against three different Candida cells, i.e., C. albicans ATCC 90028, C. glabrata ATCC 90030, and C. tropicalis ATCC 750, by using broth dilution method on the minimum inhibiting concentration (MIC). Furthermore, the cytotoxicity of nano-formulated WO3@BLP was studied by in vitro hemolytic assay on a human host. Overall, this research presents a pioneering nano-biocomposite, WO3@BLP, as a sustainable adsorbent for CR and CV dye removal, adhering to Langmuir isotherm and pseudo-second-order kinetics. Its multifaceted approach includes elucidating interaction mechanisms, demonstrating antifungal activity, and assessing cytotoxicity, marking a significant advancement in environmental remediation. [ABSTRACT FROM AUTHOR]

A series of heterocyclic derivatives (2a-2n) was synthesized and characterized by melting point, FT-IR 1H, 13C NMR, UV-visible spectroscopy and mass spectrometry. In vitro antifungal activity of the heterocyclic derivatives (2a-2n) was evaluated against the fungal strains: C. albicans, C. glabrata and C. tropicalis. The results revealed that heterocyclic analog 2a exhibits significant activity against all three strains with MIC value of 200 μg/mL, 2b exhibits antifungal activity against C. albicans with MIC value of 400 μg/mL and C. glabrata and C. tropicalis with MIC value of 500 μg/mL. Analog 2m also shows antifungal activity against C. albicans with MIC values of 200 μg/mL and C. glabrata and C. tropicalis with a MIC value 250 μg/mL as compared to the standard drug fluconazole. The binding interaction study of promising heterocyclic derivatives 2a, 2b, and 2m with CT-DNA was carried out by using UV-visible, fluorescence, cyclic voltammetry, circular dichroism, and viscosity measurements. The molecular docking study of the heterocyclic derivatives (2a–2n) was done with PDB ID: 1BNA. The pharmacokinetics properties of the heterocyclic derivatives (2a–2n) showed good oral bioavailability. Antioxidant potential of heterocyclic derivatives (2a–2n) was further approximated through DPPH and H2O2 free radical and showed that all the derivatives exhibited remarkable antioxidant activity. [ABSTRACT FROM AUTHOR]

In order to develop a potent antifungal agent, a carbothioamide-based pyrazoline derivative (3a) was synthesized. Molecular structure of compound has been confirmed using spectroscopic techniques viz. FT-IR, UV-visible, NMR, Raman spectroscopy, mass spectrometry and single crystal X-ray crystallography. Furthermore, potential antifungal activity of compound 3a was screened against three candida strains such as C. albicans, C. glabrata and C. tropicalis. For antifungal experimental validated by molecular docking study with sterol 14a-demethylase (CYP51) (PDB ID: 5JLC, 5V5Z, 6T1U) by using the Autodock Vina software. Antioxidant assay results suggested that compound possesses good radical scavenging activity against diverse free radical (DPPH). The intercalative mode of interaction of compound with Calf thymus DNA (Ct-DNA) was confirmed from spectroscopic techniques such as UV-vis., fluorescence, cyclic voltammetry and competitive assay using ethidium bromide. B3LYP technique and 6-311 ++ G (d, p) basis set were employed to optimize molecular structure and calculate wavenumbers of normal vibrational modes. A complete depiction of the intermolecular interactions on crystal surfaces is provided by Hirshfeld surface analysis, and fingerprint plots were found. The computed parameters and the experimental bond lengths and bond angles were in good agreement. The chemical shifts of the 1H and 13C-NMR spectra were estimated using the GIAO method and experimental spectra were contrasted. With the aid of the TD-DFT approach and the PCM solvent model, electronic characteristics like UV-Vis (in gas phase, ethanol and DMSO) were examined. The outcomes were then compared to experimental UV-Vis spectra. [ABSTRACT FROM AUTHOR]

Compound, (E)-5-(4-((thiophen-2-ylmethylene)amino)phenyl)-1,3,4-oxadiazole-2-thiol (3) was synthesized via condensation reaction of 5-(4-aminophenyl)-1,3,4-oxadiazole-2-thiol with thiophene-2-carbaldehyde in ethanol. For the synthesis and structural confirmation the FT-IR, 1H, 13C-NMR, UV–visible spectroscopy, and mass spectrometry were carried out. The long-term stability of the probe (3) was validated by the experimental as well as theoretical studies. The sensing behaviour of the compound 3 was monitored with various metal ions (Ca2+, Cr3+, Fe3+, Co2+, Mg2+, Na+, Ni2+, K+) using UV- Vis. and fluorescence spectroscopy techniques by various methods (effect of pH and density functional theory) which showing the most potent sensing behaviour with iron. Job's plot analysis confirmed the binding stoichiometry ratio 1:1 of Fe3+ ion and compound 3. The limit of detection (LOD), the limit of quantification (LOQ), and association constant (Ka) were calculated as 0.113 µM, 0.375 µM, and 5.226 × 105 respectively. The sensing behavior was further confirmed through spectroscopic techniques (FT-IR and 1H-NMR) and DFT calculations. The intercalative mode of binding of oxadiazole derivative 3 with Ct-DNA was supported through UV–Vis spectroscopy, fluorescence spectroscopy, viscosity, cyclic voltammetry, and circular dichroism measurements. The binding constant, Gibb's free energy, and stern–volmer constant were find out as 1.24 × 105, -29.057 kJ/mol, and 1.82 × 105 respectively. The cleavage activity of pBR322 plasmid DNA was also observed at 3 × 10–5 M concentration of compound 3. The computational binding score through molecular docking study was obtained as -7.4 kcal/mol. Additionally, the antifungal activity for compound 3 was also screened using broth dilution and disc diffusion method against C. albicans strain. The synthesized compound 3 showed good potential scavenging antioxidant activity against DPPH and H2O2 free radicals. [ABSTRACT FROM AUTHOR]

An oxadiazole derivative 2 was prepared by condensation reaction through cyclization of semicarbazone in the presence of bromine; the structural confirmation was supported by 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, Fourier transform‐infrared spectroscopy, and liquid chromatography‐mass spectrometry. Its sensing ability towards Ni2+ ion was examined showing a binding constant of 1.04 × 105 compared with other suitable metal cations (Ca2+, Co2+, Cr3+, Ag+, Pb2+, Fe3+, Mg2+, and K+) using ultraviolet–visible (UV–vis) and fluorescence spectroscopic studies. The minimum concentration of Ni2+ ions and limit of detection was found to be 9.4 μM. A job's plot gave the binding stoichiometry ratio of oxadiazole derivative 2 vs Ni2+ ions as 2:1. Furthermore, the intercalative binding mode of oxadiazole derivative 2 with calf thymus DNA was supported by ultraviolet–visible (UV–vis) and fluorescent light, viscosity, cyclic voltammetry, time‐resolved fluorescence, and circular dichroism measurements. The molecular docking result gave the binding score for oxadiazole derivative 2 as −6.5 kcal/mol, which further confirmed the intercalative interaction. In addition, the antifungal activity of oxadiazole derivative 2 was also screened against several fungal strains (C. albicans, C. glabrata, and C. tropicalis) by broth dilution and disc diffusion methods. In antioxidant studies, the oxadiazole derivative 2 showed potential scavenging activity against 2,2‐diphenyl‐1‐picrylhydrazyl and H2O2 free radicals. [ABSTRACT FROM AUTHOR]

Azoles are the frequently used antifungal drugs that target the enzyme lanosterol 14 α-demethylase (erg11p). This enzyme plays a vital role in ergosterol biosynthesis and hence maintainenance of cell membrane fluidity and integrity. The emergence of resistance to azoles and their fungistatic nature against several fungal pathogens is the major challenge to combat invasive candidiasis. Therefore, there is an urgent need to discover new antifungals with better efficacy. This study targets erg11 protein using in silico approach and identifies the monoterpene compounds (α-terpineol, carveol, and terpinene-4-ol) based on docking score and ligand interaction analysis. Further dynamic behavior of best-docked compounds with erg11p was analyzed by various parameters of MD simulation. The binding free energy of selected compounds towards the definitive pocket was also calculated. To further investigate the antifungal activity of selected compounds, in vitro studies were conducted on C. albicans . Studies thus suggest that the proposed the mechanism of antifungal action of test compounds involves targeting the ergosterol biosynthetic pathway. The compounds were explored for their effect on the disruption of membrane integrity by studying ERG11 gene expression analysis, scanning electron microscopy, PI uptake (fluorescence microscopy,) and H + -extrusion. The results suggest that the selected monoterpenes are safer natural antifungals that disrupt membrane integrity by inhibiting ergosterol biosynthesis and other membrane associated structures.Communicated by Ramaswamy H. Sarma.

Aims and Objectives: This study aims to assess and compare the incidence and rate of oral candidal colonization in patients with cleft lip and palate and collate it with healthy individuals. The objectives of this study were to evaluate the factors that may affect the incidence, rate, and polycolonity of colonization of oral Candida species in patients with cleft lip and palate (CLP) as compared to healthy individuals., Materials and Methods: The current prospective study involved the collection and assessment of oral samples from 50 CLP patients and compared it with oral samples from 50 healthy individuals. Colonies of Candida albicans and other Candida species were identified by using germ tube test and differential chromogenic media. Assessment of the distribution trend of various Candida species and their variation based on age, gender, type of cleft, number of surgeries, and oral hygiene status were recorded., Results: A highly significant ( P value < 0.001) statistical difference was seen in the oral carriage rate of Candida species between the two groups with values more in the study group (60.75 ± 71.43) than in controls (1.62 ± 2.22). Individually comparing the different Candida species, significant difference in presence of C albicans ( P value = 0.004), C parapsilosis ( P value = 0.015), and C dubliensis ( P value = 0.027) was seen as compared to other species. In the context of the type of cleft and the presence of Candida species Candida albicans was the most prevalent in patients with the cleft alveolus (60.0% n = 15), unilateral CLP (66.7% n = 8), and bilateral CLP (100.0% n = 3) respectively. Nonsignificant variation in prevalence was seen in the various fungal species based on an individual's gender and oral hygiene and the number of surgeries status was observed., Conclusion: The anatomical alteration in the oral cavity of patients with CLP contributes to the high incidence and prevalence of Candida species., Competing Interests: There are no conflicts of interest., (Copyright: © 2023 National Journal of Maxillofacial Surgery.)

An oxadiazole derivative 2 was prepared by condensation reaction through cyclization of semicarbazone in the presence of bromine; the structural confirmation was supported by 1 H and 13 C nuclear magnetic resonance (NMR) spectroscopy, Fourier transform-infrared spectroscopy, and liquid chromatography-mass spectrometry. Its sensing ability towards Ni 2+ ion was examined showing a binding constant of 1.04 × 10 5 compared with other suitable metal cations (Ca 2+ , Co 2+ , Cr 3+ , Ag + , Pb 2+ , Fe 3+ , Mg 2+ , and K + ) using ultraviolet-visible (UV-vis) and fluorescence spectroscopic studies. The minimum concentration of Ni 2+ ions and limit of detection was found to be 9.4 μM. A job's plot gave the binding stoichiometry ratio of oxadiazole derivative 2 vs Ni 2+ ions as 2:1. Furthermore, the intercalative binding mode of oxadiazole derivative 2 with calf thymus DNA was supported by ultraviolet-visible (UV-vis) and fluorescent light, viscosity, cyclic voltammetry, time-resolved fluorescence, and circular dichroism measurements. The molecular docking result gave the binding score for oxadiazole derivative 2 as -6.5 kcal/mol, which further confirmed the intercalative interaction. In addition, the antifungal activity of oxadiazole derivative 2 was also screened against several fungal strains (C. albicans, C. glabrata, and C. tropicalis) by broth dilution and disc diffusion methods. In antioxidant studies, the oxadiazole derivative 2 showed potential scavenging activity against 2,2-diphenyl-1-picrylhydrazyl and H 2 O 2 free radicals., (© 2022 John Wiley & Sons Ltd.)