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Amide unit is a privileged structural motif and is a constituent of proteins, natural products and pharmaceuticals. Amongst different heterocyclic scaffolds, azoles and pyrimidines are the prominent entities in pharmaceutical arena. The biopotency of these heterocycles have triggered to synthesize a variety of heteroaromatics – azoles linked with pyridines by amino acetamide group. The target molecules-azolylaminoacetamidopyrimidines were prepared by the reaction of methyl azolylglycinate with pyrimidinyl-2-amine in the presence of DMAP and triethylamine in dichloromethane under ultrasonication. The lead molecules were evaluated for antimicrobial activity. Nitro substituted 2-((4-(4-chlorofuran-2-yl)thiazole-2-yl)amino)-N-(4,6-diphenylpyrimidin-2-yl)acetamide (9c) displayed excellent antibacterial activity against B. subtilis greater than the standard drug Chloramphenicol. However, 9c and nitro substituted 2-((4-(4-chlorofuran-2-yl)-1H-imidazol-2-yl)amino)-N-(4,6-diphenylpyrimidin-2-yl)acetamide (10c) showed antifungal activity on A. niger greater than the standard drug Ketoconazole. [ABSTRACT FROM AUTHOR]

Direct coupling of heteroaldehydes with heteroaryl amines/sulfonylamines is performed under green conditions using PEG-400 in the presence of oxidant CCl3CN/H2O2. The presence of electron-withdrawing substituents on heteroaldehydes increased the yield. Further heteroaryl amines favor the reaction when compared with heteroaryl sulfonylamines. [ABSTRACT FROM AUTHOR]

The conformational analysis was carried out for 6-aminonicotinamide (ANA) using potential energy surface scan method and the most stable optimized conformer was predicted. The theoretical vibrational frequencies were calculated for the optimized geometry using DFT/B3LYP cc-pVQZ basis set by Gaussian 09 Program. The vibrational frequencies were assigned on the basis of potential energy distribution calculation using VEDA 4.0 program. The Mulliken atomic charge values were calculated. In the Frontier molecular orbitals analysis, the molecular reactivity, kinetic stability, intermolecular charge transfer studies and the related molecular properties were calculated. The ultraviolet-visible spectrum was simulated for both in the gas phase and liquid phase (ethanol) and the л to л* electronic transition was predicted. The nonlinear optical (NLO) activity was studied by means of the first order hyperpolarizability value, which was 8.61 times greater than the urea and the natural bond orbital analysis was also performed to confirm the NLO activity of the molecule. Hence, the ANA molecule is a promising candidate for the NLO materials. [ABSTRACT FROM AUTHOR]

An insilico and density functional theory (DFT) calculations were carried out for (X-methylphenyl)-5-nitro-6- amino-3-pyridinecarboxmide (X-MPNAPC),{X=2,3,4,5,6} to evaluate the potential inhibitors for Alzheimer's disease. The molecular structure of 2-MPNAPC, 3-MPNAPC, 4-MPNAPC, 5-MPNAPC and 6-MPNAPC molecules was optimized by the DFT/B3LYP method with cc-pVTZ basis set using the Gaussian 09 program. The inhibitory nature of the molecules against enzyme acetylcholinesterase (AChE) catalyzes was evaluated by molecular docking studies. The molecular docking parameters such as binding energy, inhibition constant and intermolecular energy were calculated by the AutoDock 4.0 software. The higher binding energy, intermolecular energy and lower inhibition constant values suggested that the 2-MPNAPC molecule has higher inhibitory nature against the AChE catalyzes, which confirm that the 2-MPNAPC molecule is a potential inhibitor for the Alzheimer's disease. The molecular reactivity was also studied by the frontier molecular orbitals analysis. [ABSTRACT FROM AUTHOR]

Charge transfer properties of pentacene adsorbed on silver is investigated using DFT methods. Optimized geometry of pentacene after adsorption on silver indicates distortion in hexagonal structure of the ring close to the silver cluster and deviations in co-planarity of carbon atoms due to the variations in bond angles and dihedral angles. Theoretically simulated absorption spectrum has a symmetric surface plasmon resonance peak around 486nm corresponding to the transfer of charge from HOMO-2 to LUMO. Theoretical SERS confirms the process of adsorption, tilted orientation of pentacene on silver surface and the charge transfers reported. Localization of electron density arising from redistribution of electrostatic potential together with a reduced bandgap of pentacene after adsorption on silver suggests its utility in the design of electro active organic semiconducting devices. [ABSTRACT FROM AUTHOR]

Indole and its derivatives are considered as good ligands for various disease causing proteins in human because of presence of the single nitrogen atom. In the present study, the potential energy surface scan was performed for the most stable molecular structure of the 5-Methoxyindole-3-carboxaldehyde (MICA) molecule. The most stable molecular structure was optimized by DFT/B3LYP method with 6-311G++ (d, p) basis set using Gaussian 09 program package. The vibrational frequencies were calculated and assigned on the basis of potential energy distribution calculations using VEDA 4.0 program. The Frontier molecular orbitals analysis was performed and related molecular propertieswere calculated. The possible electrophilic and nucleophilic reactive sites of the molecule were studied using molecular electrostatic potential analysis, which confirms the bioactivity of the molecule. The natural bond orbital analysis was also performed to confirm the bioactivity of the title molecule. [ABSTRACT FROM AUTHOR]