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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]