Antimicrobial activity prediction, inter- and intramolecular charge transfer investigation, reactivity analysis and molecular docking studies of adenine derivatives.

The utilization of the density functional theory (DFT) methodology has developed as a highly efficient method for investigating molecular structure and vibrational spectra, and it is increasingly being employed in various applications relating to biological systems. This study focuses on conducting investigations, both experimental and computed, to analyze the molecular structure, electronic properties and features of (E)-4-(((9H-purin-6-yl)imino)methyl)-2-methoxyphenol (ANVA). The expression ANVA should be rewritten as follows: the compound is a derivative of adenine (primary amine), specifically a vanillin (aldehyde). The present study reports the synthesis, characterization, DFT, docking and antimicrobial activity of ANVA. The optimization of the molecular structure was conducted, and the determination of its structural features was performed using DFT with the B3LYP/cc-pVDZ method. The vibrational assignments were determined in detail by analyzing the potential energy distribution. A strong correlation was observed between the spectra that were observed and the spectra that were calculated. The calculation of intramolecular charge transfer was performed using natural bond orbital analysis. In addition, several computational methods were employed, including highest occupied molecular orbital-least unoccupied molecular orbital analysis, molecular electrostatic potential calculations, non-linear optical, reduced density gradient, localization orbital locator and electron localization function analysis. This paper examines the present use of adenine derivatives in combatting bacterial and fungal infections, as well as the inclusion of spectral and quantum chemical calculations in the discussion.Communicated by Ramaswamy H. Sarma.

Biocidal (bacterial and cancer cells) activities of chitosan/CuO nanomaterial, synthesized via a green process.

Biopolymer-based nanomaterials have been developed as antimicrobial and anticancer agents due to their advanced physical, chemical and biomedical characteristics. Herein, chitosan-copper oxide nanomaterial was, successfully synthesized by a green method. In this process, copper salt was nucleated with Psidium guajava leaves extract in order to form the nanomaterial in the chitosan network. Attenuated total reflection-fourier transform, infrared spectroscopy, X-ray diffraction, Dynamic light scattering, Transmission electron microscope, Field emission scanning electron microscopy/Energy dispersive X-ray analysis, X-ray photoelectron spectroscopy and Photoluminescence spectroscopy techniques were, employed to characterize the synthesized nanomaterial. The average size of the nanomaterial was identified to be ∼52.49 nm with XRD. The antibacterial study of CCuO NM showed higher activity than the commercial amoxicillin against gram-positive (G + ve) (Staphylococcus aureus, Bacillus subtilis) and gram-negative (G-ve) bacteria (Klebsiella pneumonia, Escherichia coli). CCuO NM showed in-vitro anticancer potential against human cervical cancer cells (Hela) with an IC50 concentration of 34.69 µg/mL. Photoluminescence spectrum of CCuO NM showed a green emission (oxygen vacancies) observed at ∼516 nm, which is attributed to the generation of reactive oxygen species (ROS) by the nanomaterial, which is believed, to be responsible for the biocidal (cell death) effects. These results suggested that CCuO is a promising nanomaterial that could be suitable for advanced applications in the healthcare industries.

The Role of Mn(2+)-Doping on Structural, Morphological, Optical, Magnetic and Catalytic Properties of Spinel ZnFe2O4 Nanoparticles.

Spinel Mn(x)Zn(1-x)Fe2O4 (0.0 ≤ x ≤ 1.0) nanoparticles (NPs) were successfully synthesized by a facile one-pot microwave combustion method using urea as the fuel. The formation of single phase cubic spinel structure was confirmed by powder X-ray diffraction (XRD), Rietveld analysis and Fourier transform infrared (FT-IR) spectroscopy and the calculated average crystallite size is in the range of 37.57 nm to 25.43 nm. The high resolution scanning electron microscopy (HR-SEM) and high resolution transmission electron microscopy (HR-TEM) results indicated that the as-prepared spinel Mn(x)Zn(1-x)Fe2O4 NPs showed high crystallinity and uniform size distribution with particles-like morphologies. The energy dispersive X-ray (EDX) analysis was confirmed the elemental composition and purity of the samples. The estimated band gap energy from UV-Visible diffuse reflectance spectroscopy (UV-Vis. DRS) is about 1.88 eV to 2.35 eV. The broad visible emission band is observed in the entire photoluminescence (PL) spectroscopy for all compositions. The variation of magnetization (M(s)) value of the samples was studied by vibrating sample magnetometer (VSM) and the lower compositions (x = 0.0, 0.2 and 0.4) show a superparamagnetism and the higher composition (x = 0.6, 0.8 and 1.0) show a ferromagnetic behavior with hysteresis and that the M(s) values increased with increasing Mn2+ content to reach a maximum value of 60.99 emu/g for MnFe2O4. All composition of spinel Mn(x)Zn(1-x)Fe2O4 NPs were successfully tested as catalyst for the oxidation of benzyl alcohol into benzaldehyde, which has resulted 83.29 and 96.51% conversion efficiency of ZnFe2O4 and Mn0.6Zn0.4Fe2O4 respectively.

4-Nitro-phenyl naphthalene-1-sulfonate.

In the crystal structure of the title compound, C(16)H(11)NO(5)S, the plane of the naphthalene ring system forms a dihedral angle of 63.39 (8)° with the benzene ring. The nitro group makes a dihedral angle of 10.73 (16)° with the benzene ring. Weak intra- and inter-molecular C-H⋯O inter-actions are observed.

3-Amino-phenyl naphthalene-1-sulfonate.

In the title compound, C(16)H(13)NO(3)S, the plane of the naphthalene ring system forms a dihedral angle of 64.66 (10)° with the benzene ring. The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions and the crystal packing is stabilized by weak inter-molecular N-H⋯O and C-H⋯O inter-actions and by π-π stacking inter-actions of the inversion-related naphthalene units [centroid-centroid distance of 3.7373 (14) Å].