Phosphorus encapsulated gallium nitride and aluminum nitride nanotubes as nonenzymatic sensors for fructose, glucose, and xylose sugars as biomarkers for diabetes-mellitus: Outlook from computational study

Excessive sugar consumption has been correlated with various adverse health outcomes, encompassing both short-term and long-term implications for human well-being. Traditional approaches for sugar detection, such as chromatography, spectroscopy, and enzymatic assays, necessitate significant time, specialized equipment, and expertise. In this study, we explore the potential of phosphorus-doped Gallium nitride (P@GaNNT) and aluminum nitride (P@AlNNT) nanotubes as novel means to detect three distinct sugars: fructose (F), glucose (G), and xylose (X). To investigate their capabilities, we employ density functional theory (DFT) computations at the B3LYP-D3(BJ)/def2-SVP methodology. The molecular orbital analysis of the complexes provided evidence of reduced energy gap (Eg) values compared to the surfaces in their pristine states. The X_P@AINNT interaction was the most stable complex, with an energy gap (Eg) value of 4.408eV while G_P@AINNT was the most reactive complex, with an Eg value of 0.545eV. When these complexes were evaluated in a solvent (water), their stability was found to be higher than their reactivity, as evidenced by the increased Eg values for each complex. Results from topological studies (QTAIM and NCI) showed the presence of covalent, electrostatic, and weak van der Waals interactions among atoms in these systems. The adsorption energies for F_P@AlNNT and F P@GaNNT indicated that fructose was chemisorbed onto P@AlNNT and P@GaNNT, with values of -1.442eV and -1.469eV, respectively. On the other hand, glucose and xylose were found to be physiosorbed on P@GaNNT and P@AlNNT, based on the positive results from their adsorption. This study demonstrated the potential of P@AlNNT and P@GaNNT as valuable tools for sugar detection

Antilymphoma activities of benzo bisthiazole derivative by molecular docking, impact of solvation, quantum chemical study, and spectroscopic (FT-IR, UV, NMR) investigation

Lymphoma, a type of cancer that affects the lymphatic system—an essential element of the body's immune defense—has captured increased interest from modern researchers. This study, investigate the possible antilymphoma characteristics of benzo bisthiazole using both experimental and theoretical investigations at DFT/B3LYP-GD3BJ/6–311++G(d, p) level of theory. This study aims to provide a comprehensive understanding of the electronic and spectroscopic behavior of benzo[1,2_d:4,5] bisthiazole (BBT), given the diverse range of applications for thiazole derivatives. We investigate the impact of solvation on BBT's molecular structure, spectral characteristics, quantum chemical properties, vibrational modes, electronic features, and its interaction through molecular docking. Our findings reveal intriguing insights into BBT's reactivity, highlighting its enhanced reactivity in benzene with an energy gap of 4.6406 eV, while demonstrating greater stability in water with an energy gap of 4.6490 eV. Notably, the analysis of high-energy transitions reveals prevalent n-π* transitions, while some transitions, though absent in UV spectra due to their low oscillator strength, are also identified. The dominant transitions, constituting around 74.85 to 75.57% contribution, are characterized across various solvents, emphasizing their significance. Impressively, molecular docking underscores BBT's potential bioactivity against lymphoma, with a docking score of -6.3 kcal/mol. Moreover, the interaction analysis with 6TOF-BBT reveals favorable hydrogen bonding with essential amino acids, histidine (HIS: 116), and glycine (GLY:55), along the polypeptide chain A of the receptor. These hydrogen bonds are notably well-structured at bond distances of 2.75 Å and 2.99 Å, respectively, further elucidating BBT's unique interaction mechanisms

Quantum chemical studies, spectroscopic NMR and FT-IR analysis, and molecular docking investigation of 3,3′-di-O-methyl ellagic acid (DMA) as a potent Mycobacterium tuberculosis agent

Tuberculosis which is mainly caused by Mycobacterium tuberculosis remains of public health importance due to the resistance of the causative pathogen to the present antibiotics used as treatment options. This resistance has led to the need for the discovery of new treatment options. Herein, the isolation, geometrical optimization, spectroscopic NMR and FT-IR analysis, a study of weak interactions, electronic properties, and the in-silico biological activity of 3,3′-di-O-methyl ellagic acid (DMA) were determined. In addition, the effect of solvent on the kinetic stability, reactivity, and other electronic properties of DMA was determined in three solvents; DMSO, methanol, and water. Also, the biological activity potential and the drug-likeness of DMA were determined using molecular docking protocol and ADMET studies. The studied compound was isolated using column and thin-layer chromatography techniques while characterization was done using spectroscopic techniques. Key vibrations in the compound are C = O vibrations, C = C vibrations, C-H vibrations, –CH3 vibrations, and O-H vibrations. A study of quantum descriptors revealed that DMA is more reactive in water with an energy gap of −3.162 eV and those in three solvents are −3.163, −3.944, and −4.3022 eV in methane, gas, and water respectively. The compound shows great optical potentials with dipole moments of 3.2415D, 5.221D, 5.2015D, and 4.469D in water, DMSO, methanol, and Gas-phase respectively which are greater than that of urea used in the comparison. The QTAIM analysis based on the bond ellipticity < 0.5 suggests the presence of covalent bonds within the atoms of the studied compound. The MESP result shows the presence of π- H bond interaction within the OCH3 and oxygen atom. Molecular docking studies of the studied compound were carried out employing proteins 1W2G, 1YWF, and 1F0N proteins for mycobacterial tuberculosis and the standard drug isoniazid. The result was compared with that of a standard drug. The binding affinities of −7.1, −6.9, and −7.1 kcal/mol for 1W2G, 1YWF, and 1F0N were obtained, and −5.9, −5.9 and −6.0 kcal/mol for the standard drug with 1W2G, 1YWF and 1F0N. These results show that the studied compound has greater biological activity against these proteins as compared to the standard drug. ADMET studies show that the studied compound has great drug-likeness and bioavailability since it did not violate any of Lipinski’s rule of five

Impact of polar (DMSO, ethanol, water) solvation on geometry, spectroscopy (FT-IR, UV, NMR), quantum chemical parameters, and the antifungal activities of benzothiazole derivative by molecular docking approach

Due to their ubiquity and the rise of drug-resistant forms, Candida albicans infections pose a serious threat to world health. Exploring new molecular possibilities is essential in order to create newer antifungal medicines to address this challenge. Herein, the use of density functional theory at the B3LYP-D3BJ/aug-cc-pVDZ method along with the in silico molecular docking was utilized to examine the effects of polar (DMSO, ethanol, water) solvation on the reactivity, spectral (NMR, UV, FT-IR) investigation, and the antifungal potential of a bis[ethyl2-(4-hydroxy-3-{(E)-[(1,3-benzothiazol-2-yl)inimo]methyl} phenyl)-4-methyl-1,3-thiazole-5-carbo -xylate (BTZ). The study finds that polar solvents exert a notable influence on BTZ's reactivity, with the highest energy gap observed in the gas phase with a value of 3.4939 eV while in the solvents; the values are 3.4477, 3.4477, and 3.4422 eV for DMSO, ethanol, and water, respectively. This observation implies that BTZ may exhibit varying degrees of reactivity under different solvents. To evaluate BTZ's suitability as a potential antifungal agent, absorption, distribution, metabolism, excretion, and toxicity (ADMET) studies were conducted which reveals that BTZ adheres to Lipinski's rule of five, demonstrating its drug-like potential. Molecular docking simulations against Candida albicans proteins (1ZAP and 6ZDU) show promising binding affinities, with BTZ exhibiting a strong interaction with 1ZAP (-5.4 kcal/mol). The findings of this research contribute valuable insights into the reactivity and potential antifungal activity of BTZ, providing a promising candidate for further exploration in the quest for effective treatments against Candida infections