Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental,DFT studies,and molecular docking investigation

The rate of bacterial resistance to antibiotics is faster than the rate of discovery of new antibiotic classes. However, development of novel compounds with similar behavior but with a better therapeutic action has posed a serious challenge to researchers. Therefore, discovering of new novel drugs is of great importance in combating health problems and improving the quality of human life. In this research, first principle density functional theory (DFT) along with molecular docking approach were utilized for the investigation of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone-5 (HTcP) to address some factors that are linked to this phenomenon. The theoretical computations were carried out utilizing the Becke-3-Parameter-hybrid model of Lee-Yang-Parr (B3LYP) with the 6-31+G (d, p) basis set. The most active site of the studied compound was studied within the framework of molecular electrostatic potential (ESP) meanwhile the strength and nature of the bond was studied using quantum theory of atoms in molecules (QTAIM). The antibacterial activities of the title structure was tested in this study using three proteins, 4YNT, 4YNU, and 5UZ9, with the help of Bio – via discovery studio and Auto dock vina tool via molecular docking simulations. The compound had a higher binding energy with the 4YNT and 4YNU proteins (?7.7 kcal/mol). Also controlled model was used in the docking analysis which shows no much significant different between the modelled structure and the commercial drug Kanamycin. In addition, a computer simulation was used to predict the absorption, distribution, metabolism, excretion, and toxicity profiles of the compound under investigation (ADMET). The result obtained from the ADMET studies indicated that the structure under study has moderate antibacterial activities.     

Experimental and computational modeling of the biological activity of benzaldehyde sulphur trioxide as a potential drug for the treatment of Alzheimer disease

Alzheimer's disease is a major public brain infection that has resulted in many deaths as revealed by the world health organization (WHO). Conventional Alzheimer treatments such as chemotherapy, surgery, and radiotherapy are not very effective and are usually associated with several adverse effects. Therefore, it is necessary to find new therapeutic approach that completely treat Alzheimer disease without much side effects. In this research work, we report the experimental and in silico molecular modeling of the biological activity of a novel azo-based compound as potential candidate for Alzheimer's disease. The synthesized compound was obtained by coupling reactions with 4-amino-3-nitrobenzaldehyde. Suitable purification and characterization techniques were employed and density functional theory (DFT) computational approach as well as in-silico molecular modeling has been employed to assess the electronic properties and anti-Alzheimer's potency. Suitable protein targets often regarded as target sites for most therapeutic vaccines for the said disease (4EY7, 1QTN, 4EY7, and 6EUE) have been selected for molecular docking investigation. For proper valuation of the drug candidacy, molecular docking studies were compared with conventional Alzheimer drug (donepezil). Also, the spectroscopic properties of the studied compound were investigated and compared with experimental data. Our findings show that the studied structure is relatively stable and expresses greater binding affinities of ?6.10, ?9.01, ?5.90, and ?11.20 kcal/mol than donepezil which had binding affinities of: 5.30, ?6.30, 5.90, and ?10.70 kcal/mol for each protein target. Thus, demonstrating the efficacy of the studied compound as potential candidate for Alzheimer's disease.     

Vibrational Characterization and Molecular Electronic Investigations of 2-acetyl-5-methylfuran using FT-IR,FT-Raman,UV–VIS,NMR, and DFT Methods

Spectroscopic (FT-IR, FT-Raman, UV–vis, and NMR) techniques have been extensively used for structural elucidation of compounds along with the study of geometrical and vibrational properties. Herein, 2-acetyl-5-methylfuran, a derivative of furan, was experimentally characterized and analyzed in details using FT-IR, FT-Raman, UV–vis, and ¹H NMR spectroscopic techniques conducted in different solvents. The experimentally analyzed spectral results were carefully compared with theoretical values obtained using density functional theory (DFT) calculations at the B3LYP/6–311?+?+?G (d, p) method to support, validate, and provide more insights on the structural characterizations of the titled compound. The correlated experimental and theoretical structural vibrational assignments along with their potential energy distributions (PEDs) and all the spectroscopic spectral investigations of the titled structure were observed to be in good agreements with calculated results.

     

Modeling of Al12N12, Mg12O12, Ca12O12, and C23N nanostructured as potential anode materials for sodium-ion battery

Journal of Solid State Electrochemistry - The rising costs of lithium and other versatile metals which are of electrochemical importance have sprouted concerns in the electrochemical world. Sodium...