9 resultados para 030404 Cheminformatics and Quantitative Structure-Activity Relationships

em Cochin University of Science


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A series of nonelectrolytic lanthanide(III) complexes, [ ML 2 Cl 3 ] · 2 H 2 O, where M is lanthanum(III), praseodymium(III), neodymium(III), samarium(III), gadolinium(III), terbium(III), dysprosium(III), and yttrium(III), containing sulfamethoxazole ligand (L) are prepared. The structure and bonding of the ligand are studied by elemental analysis, magnetic susceptibility measurements, IR, 1 H NMR, TG / DTA , X-ray diffraction studies, and electronic spectra of the complexes. The stereochemistry around the metal ions is a monocapped trigonal prism in which four of the coordination sites are occupied by two each from two chelating ligands, sulfonyl oxygen, and nitrogen of the amide group and the remaining three positions are occupied by three chlorines. The ligand and the new complexes were tested in vitro to evaluate their activity against the bacteria Escherichia coli and Staphylococcus aureus.

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The objective of the study is to examine the dynamic and thermodynamic structure and the variations that occur in the surface layer during the pre-monsoon, onset and post-monsoon periods over the Indian region. The variations caused during the occurrence of micro and mesoscale systems, structure and variation in the marine boundary layer over the Indian region is also investigated. The drag coefficient computed indirectly also shows variation during various seasons. The thermodynamic structure of the atmosphere shows variation during the various seasons. The onset monsoon causes lowering of the Lifting Condensation Levels. The outcome of the study is expected to provide a better understanding of the structure and variations in the boundary layer over India, which is useful for many applications especially for numerical modeling studies.

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School of Industrial Fisheries, Cochin University of Science and Technology

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The cobalt(III) complex, [Co(L)2(N3)2]2(ClO4)2, L being a Schiff base N-[phenyl(pyridin-2-yl)methylene]aniline has been synthesized and the crystal structure determined using X-ray crystallography. The complex crystallizes in triclinic system, space group P-1 with unit cell parameters a=10.9367(9) , b=18.0817(17) , c=20.1629(16) , α=111.341(2), β=91.622(2), γ=107.5030(10), V=3499.1(5) 3 and Z=2. It crystallizes with two independent molecules in the asymmetric unit. The two cobalt atoms are hexa-coordinate and have a distorted octahedral geometry, satisfied by four nitrogen atoms from two molecules of the Schiff base and two nitrogen atoms from the monodentate azide group. The perchlorate ions are non-coordinating.

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Glucoamylase from Aspergillus Niger was immobilized on montmorillonite clay (K-10) by two procedures, adsorption and covalent binding. The immobilized enzymes were characterized using XRD, surface area measurements and 27Al MAS NMR and the activity of the immobilized enzymes for starch hydrolysis was tested in a fixed bed reactor (FBR). XRD shows that enzyme intercalates into the inter-lamellar space of the clay matrix with a layer expansion up to 2.25 nm. Covalently bound glucoamylase demonstrates a sharp decrease in surface area and pore volume that suggests binding of the enzyme at the pore entrance. NMR studies reveal the involvement of octahedral and tetrahedral Al during immobilization. The performance characteristics in FBR were evaluated. Effectiveness factor (η) for FBR is greater than unity demonstrating that activity of enzyme is more than that of the free enzyme. The Michaelis constant (Km) for covalently bound glucoamylase was lower than that for free enzyme, i.e., the affinity for substrate improves upon immobilization. This shows that diffusional effects are completely eliminated in the FBR. Both immobilized systems showed almost 100% initial activity after 96 h of continuous operation. Covalent binding demonstrated better operational stability.

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At intermediate depths of the Arabian Sea, the circulation and characteristics of water are more influenced by the high saline waters from the north and low saline waters from the south of equator. The interaction of these waters which greatly differ in characteristics is less understood compared to that at the upper layers. An understanding of the nature of the intermediate waters is of vital importance not only because of the unusual characteristics of the waters but also due to the influx of the different water masses from the neighbouring Red Sea and Persian Gulf. Hence, in the present investigation, it is proposed to study the water characteristics and current structure of the intermediate waters in the Arabian Sea through the distribution of the water properties on the isanosteric surfaces of 100, 80, 60 and 4O—cl/t, vertical sections, and scatter diagrams An attempt is also made to present the potential vorticity between different steric levels to understand the circulation and mixing processes. Data collected during and subsequent to International Indian Ocean Expedition (IIOE) are used for this study. The thesis has been divided into six chapters with further sub divisions

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Present study consists the species diversity, abundance and community structure of ichthyofauna in the seagrass meadow of Minicoy Atoll, Lakshadweep Islands. Two hundred and three species of fishes were recorded during the study, from four stations in the Atoll. They belonged to 2 classes, 11orders, 43 families and 93 genera. Six species belonged to the class Chondreichthyes and 197 species to Osteichthyes. Family Pomacentridae showed maximum abundance of species (22%). Station I, having close proximity to the coral reefs, observed the maximum number of families (37) and species (129) and that with minimum number was in station II (23 families and 52 species). Bray-Curtis similarity plot showed a similarity range of 22 to 52%, seasonally. Station I showed highest Shannon-Wiener diversity index (H’log2) (4.22) during August and the lowest (2.91) during June. Stations I and III showed comparatively higher abundance and diversity of fishes. Variability in seagrass habitat structure and the interaction with coral reefs influenced the species composition and diversity of fishes in Minicoy Atoll. The findings of the present investigation can be used as baseline information for the fishery resource management of the region

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An interesting series of nine new copper(II) complexes [Cu2L2(OAc)2] H2O (1), [CuLNCS] ½H2O (2), [CuLNO3] ½H2O (3), [Cu(HL)Cl2] H2O (4), [Cu2(HL)2(SO4)2] 4H2O (5), [CuLClO4] ½H2O (6), [CuLBr] 2H2O (7), [CuL2] H2O (8) and [CuLN3] CH3OH (9) of 2-benzoylpyridine-N(4)-phenyl semicarbazone (HL) have been synthesized and physico-chemically characterized. The tridentate character of the semicarbazone is inferred from IR spectra. Based on the EPR studies, spin Hamiltonian and bonding parameters have been calculated. The g values, calculated for all the complexes in frozen DMF, indicate the presence of the unpaired electron in the dx2 y2 orbital. The structure of the compound, [Cu2L2(OAc)2] (1a) has been resolved using single crystal X-ray diffraction studies. The crystal structure revealed monoclinic space group P21/n. The coordination geometry about the copper(II) in 1a is distorted square pyramidal with one pyridine nitrogen atom, the imino nitrogen, enolate oxygen and acetate oxygen in the basal plane, an acetate oxygen form adjacent moiety occupies the apical position, serving as a bridge to form a centrosymmetric dimeric structure