Quinolone Analogs 14: Synthesis of Antimalarial 1‐Aryl‐3‐(4‐quinolon‐2‐yl)ureas and Related Compounds

The 4‐quinolone‐2‐carbohydrazide 6a was converted into 1‐aryl‐3‐(4‐quinolon‐2‐yl)ureas 5a , 5b , 5c , 5d , 5e , 1‐aryl‐3‐(4‐quinolon‐2‐yl)imidazolidine‐2,4‐diones 9a , 9b , and N‐(4‐quinolon‐2‐yl)carbamates 10a , 10b via 4‐quinolone‐2‐carbonylazide 7a . The 4‐methoxyquinoline‐2‐carbohydrazide 6b was also transformed into 1‐aryl‐3‐(4‐methoxyquinolin‐2‐yl)ureas 11a , 11b , 11c , 11d , 1‐aryl‐3‐(4‐methoxyquinolin‐2‐yl)imidazolidine‐2,4‐diones 12a , 12b , and N‐(4‐methoxyquinolin‐2‐yl)carbamates 13a , 13b via 4‐methoxyquinoline‐2‐carbonylazide 7b . Some of the 1‐aryl‐3‐(4‐quinolon‐2‐yl)ureas 5a , 5b , 5c , 5d , 5e showed the in vitro antimalarial activity to chloroquine‐resistant Plasmodium falciparum, wherein IC₅₀ was 0.93 to 4.00 μM.     

Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics

Ceria plays an important role in catalysis, due to its ability to store and release oxygen depending on the condition present in the catalyst environment. To analyze the role of ceria in catalytic reactions, it is necessary to know the details of the interaction of ceria surface with environmentally sensitive molecules. This study was conducted using ultra accelerated quantum chemical molecular dynamics. Its purpose was to investigate the reduction process of the (1 1 1) and (1 1 0) surfaces of ceria with atomic hydrogen as well as water desorption mechanisms from the surfaces. This simulation demonstrated that when a high-energy colliding hydrogen atoms are adsorbed on the ceria, it pulls up an O atom from the ceria surfaces and results in the formation of a H₂O molecule. This is the first dynamics simulation related to such reduction processes based on quantum chemistry.     

Gas chromatographic analysis of the thermally unstable dimethyl methylphosphonate carbanion via trimethylsilyl derivatization

An HPLC method to quantitate phytometallophores (phytosiderophores) exuded from roots of barley (Hordeum vulgare L.) growing in nutrient solution culture was developed. 9-Fluorenylmethyl chloroformate (FMOC) derivatives of phytometallophores were separated on a C18 reverse-phase column using a sodium acetate (pH 7.2) and acetonitrile-methanol gradient over 20 min followed by fluorescence detection. Detection limits ranged from 15 to 370 pmol depending on the particular phytometallophore. The effectiveness of this method was demonstrated using the response of barley seedlings to Fe-sufficient and Fe-deficient nutrient solution conditions. Phytometallophores collected in root washings of Fe-deficient barley seedlings increased with plant age while phytometallophore release from Fe-adequate roots was negligible.     

Local approximation of the correlation energy functional in the density matrix functional theory

A local approximation formula of the correlation energy functional E(c) in terms of the first-order reduced density matrix (1-RDM) is presented. With the contracted Schr?dinger equation the principal dependence of E(c) on the natural occupation numbers n(i) is identified. Using the effective mass theory, E(c) is expressed as a functional of the local density and the local variable, J = SUM (i)[square root of (n(i)(1-n(i))] /phi(i)/(2), where phi(i) are the natural spin orbitals. This local approximation satisfies the homogeneous coordinate scaling relation, gives the exact result for a one-electron system, and is almost free from the exchange energy error. It reproduced about 90% of the correlation energies of atoms and molecules.     

Néel temperature of quasi-low-dimensional Heisenberg antiferromagnets

The Néel temperature T(N) of quasi-one- and quasi-two-dimensional antiferromagnetic Heisenberg models on a cubic lattice is calculated by Monte Carlo simulations as a function of interchain (interlayer) to intrachain (intralayer) coupling J(')/J down to J(')/J approximately = 10(-3). We find that T(N) obeys a modified random-phase approximationlike relation for small J(')/J with an effective universal renormalized coordination number, independent of the size of the spin. Empirical formulas describing T(N) for a wide range of J(') and useful for the analysis of experimental measurements are presented.