A Theoretical Study of LiHe+ n , NaHe+ n , and MgHe+ n Complexes, with n=1, 2, 3, 4

The LiHe⁺ _n , the NaHe⁺ _n , and the MgHe⁺ _n complexes with n=1, 2, 3, 4 were studied using ab initio calculations with the MP2/6-311+G(3df, 3pd) method. The complexes are found to be stable. For the n=1 complexes, previous results were available and the calculations performed are in good agreement with those results. This lends credibility to the results obtained for the complexes with higher n.     

Photolysis of diacyl peroxides: a radical-based approach for the synthesis of functionalized amino acids

[reaction: see text] Photolysis of the amino acid derived symmetrical and unsymmetrical diacyl peroxides at 254 nm at low temperature (-78 to -196 degrees C) generates various bis(amino acids) in a concise manner and with orthogonal protection. The methodology was applied to the synthesis of (4R)-5-propyl-L-leucine (PrLeu), a component of HUN-7293.     

Synthesis of carpachromene and related isopentenylated derivatives of apigenin

Acacetin (4) on reaction with prenyl bromide in the presence of methanolic sodium methoxide yielded 6,8-di-C-prenyl-(5) and 6-C-prenyl-(10) derivatives. The former (5) formed the corresponding bisdihydropyrano derivative (8). Monomethyl derivative of 10 (12) gave monodihydropyrano derivative (13). DDQ reaction of 10 followed by methylation afforded di-O-methyl carpachromene (2); whereas that of 5 gave a mixture of 21 and 22.

Nuclear prenylation of apigenin (3) in a similar way gave 6,8-di-C-C-prenyl-(16), its 7-0-prenyl-(15) and 6-C-prenyl-(18) derivatives. DDQ reaction of 18 provided natural carpachromene.¹ The structure of the isopentylated apigenin isolated by Dreyer et al.² needs further consideration.     

Integrated starter generator for 42-V powernet using induction machine and direct torque control technique

This paper describes an integrated starter generator (ISG) for automobile applications with 42-V powernet. This system is based on an induction machine which is directly mounted on the engine crankshaft and controlled using the technique of direct torque control (DTC). The suitability of the technique for ISG application is explained. The control structure of DTC for ISG application is described. Detailed experimental results from a 1.4-1 diesel engine are presented demonstrating the performance of the system during cranking as well as generation. The ISG also incorporates the feature of "on the fly start" during generation mode. Details of a low voltage high current power converter developed for this application are also given.     

Self‐Assembly of π‐Conjugated Amphiphiles: Free Standing,Ordered Sheets with Enhanced Mobility

Oligo(p‐phenylenevinylenes) (OPVs) with amphiphilic character are synthesized and their self‐assembly characteristics studied. Careful studies point at two morphologically different states of assemblies, with one being two dimensional sheets and the other as rolled tubes. This is also the first time that self‐assembled sheets are achieved for OPVs. Morphological and photo‐physical studies reveal a unique aggregate to aggregate transition between rolled tubes and two dimensional sheets, which is outlined as a more thermodynamic aggregate. The thermodynamic aggregate (2D sheet) is better ordered and consists of chromophores that are better excitonically coupled. The mobilities of these aggregates are also studied for a field effect transistor device and as expected sheets supersede rolled tubes by a couple of orders. More interestingly, the mobility values obtained for the well ordered chromophores in sheets is three orders higher than any other self‐assembled OPV previously reported. It is hypothesized that the better π interactions enforced by the amphiphilic design and the resultant supramolecular organization is a prime factor for such a remarkable rise in mobilities.     

Identification of Druggable Targets for Acinetobacter baumannii Via Subtractive Genomics and Plausible Inhibitors for MurA and MurB

Emergence of the multidrug-resistant pathogens has rendered the current therapies ineffective thereby, resulting in the need for new drugs and drug targets. The accumulating protein sequence data has initiated a drift from classical drug discovery protocols to structure-based drug designing. In the present study, in silico subtractive genomics approach was implemented to find a set of potential drug targets present in an opportunist bacterial pathogen, Acinetobacter baumannii (A. baumannii). Out of the 43 targets identified, further studies for protein model building and lead-inhibitor identification were carried out on two cell-essential targets, MurA and MurB enzymes (of A. baumannii designated as MurA_Ab and MurB_Ab) involved in the peptidoglycan biosynthesis pathway of bacteria. The homology model built for each of them was further refined and validated using various available programs like PROCHECK, Errat, ProSA energy plots, etc. Compounds showing activity against MurA and MurB enzymes of other organisms were collected from the literature and were docked into the active site of MurA_Ab and MurB_Ab enzymes. Three inhibitors namely, T6361, carbidopa, and aesculin, showed maximum Glide score, hydrogen bonding interactions with the key amino acid residues of both the enzymes and acceptable ADME properties. Furthermore, molecular dynamics simulation studies on MurA_Ab–T6361 and MurB_Ab–T6361 complexes suggested that the ligand has a high binding affinity with both the enzymes and the hydrogen bonding with the key residues were stable in the dynamic condition also. Therefore, these ligands have been propsed as dual inhibitors and promising lead compounds for the drug design against MurA_Ab and MurB_Ab enzymes.     

One-Pot Synthesis and Fungicidal Activity of Pyrimidinylidenamido- and Thiazolinylidenamidomonothiophosphoric Esters

A novel one-pot synthesis of four new classes of amidothiophosphoric esters and trisamidothiophosphoric esters is developed. (1-Alkyl-2-pyrimidinylidenamido)bis(diethylamido)thiophosphates, (1-alkyl-2-pyrimidinylidenamido)bis (O-2/4-methylphenyl)thiophosphates, (3-alkyl-2-thiazolinylidenamido)bis (diethylamido)thiophosphate and (3-alkyl-2-thiazolinylidenamido)bis(O-2/4-methylphenyl)thiophosphates are obtained from the nucleophilic substitution and oxidation of N-alkyl-2-cycloiminylidenaminodichlorophosphines generated in situ from the reaction of the corresponding N-alkyl-2-aminocycloiminium halide with phosphorus trichloride and triethylamine. The synthesized thiophosphoric esters have been investigated for fungicidal properties.     

SYNTHESIS AND SEMIEMPIRICAL CALCULATIONS OF THIAZOLIDINONE AND IMIDAZOLIDINONE DERIVATIVES OF α-DIONES

The condensation reactions of α-diones with rhodanine and creatinine to give acenaphthylidene, isatylidene and thioisatylidene derivatives, which may act as potential bioactive compounds, are described. The synthesized compounds have been characterized by elemental analysis and spectral studies, as well as by molecular modelling using PCWIN model.