Foodomics: A Data-Driven Approach to Revolutionize Nutrition and Sustainable Diets.

Globally, we are failing to meet numerous nutritional, health, and environmental targets linked to food. Defining food composition in its full chemical and quantitative diversity is central to data-driven decision making for supporting nutrition and sustainable diets. "Foodomics"-the application of omics-technology to characterize and quantify biomolecules to improve wellbeing-has the potential to comprehensively elucidate what is in food, how this composition varies across the food system, and how diet composition as an ensemble of foods guides outcomes for nutrition, health, and sustainability.

Ligand directed structural diversity and magnetism in copper(ii)-azido assemblies with isomeric aminopyridines: synthesis, structure, magnetism and theoretical studies.

Four new copper complexes, viz. [{Cu(2-aminopyridine)(N)(HO)}] (1), [Cu(3-aminopyridine)(N)] (2), [{Cu(3-aminopyridine)(N)}] (3), and [Cu(4-aminopyridine)(N)] (4), have been synthesized with isomeric aminopyridines, viz. 2-aminopyridine (2-ap), 3-aminopyridine (3-ap), and 4-aminopyridine (4-ap), to probe the role of ligand and reactant molar ratios in directing the polynuclear assemblage and the associated magnetic properties.

Design, synthesis and pharmacological evaluation of pyrimidobenzothiazole-3-carboxylate derivatives as selective L-type calcium channel blockers.

L-type voltage gated calcium channels play essential role in contraction of various skeletal and vascular smooth muscles, thereby plays important role in regulating blood pressure. Dihydropyridine receptors have been targeted for development of newer antihypertensive agents, one of the structurally analogs nucleus dihydropyrimidines have been reported earlier by us as a potential agent toward development of calcium channel modulator. A pre-synthetic QSAR was run and on the basis of structure activity relationship a series of twenty three molecules was synthesized and studied by myosin light chain kinase assay (MLCK), Angiotensin Converting Enzyme (ACE) colorimetric assay, non-invasive blood pressure (NIBP) and invasive blood pressure (IBP) methods.

Development of selective DprE1 inhibitors: Design, synthesis, crystal structure and antitubercular activity of benzothiazolylpyrimidine-5-carboxamides.

Decaprenylphosphoryl-b-D-ribose 20-epimerase (DprE1) is a potential drug target for development of antitubercular agents. Structure based drug discovery approach yielded twenty novel derivatives of benzothiazolylpyrimidine-5-carboxamides (7a-t) which were synthesised by three component one pot reaction involving benzothiazolyl oxobutanamide, thiourea and substituted aromatic benzaldehydes. These derivatives were evaluated for antitubercular activity to determine MIC and compound 7a, 7e, 7f and 7o were found to be potentially active against Mycobacterium tuberculosis (H37Rv).

Novel three-dimensional coordination polymers of lanthanides with sulfate and oxydiacetic acid.

Three three-dimensional coordination polymers, viz. poly[[diaqua-μ4-oxydiacetato-di-μ4-sulfato-dipraseodymium(III)] hemihydrate], [Pr2(C4H4O5)(SO4)2(H2O)2]·0.5H2O, (I), poly[[diaquadi-μ3-oxydiacetato-μ3-sulfato-dineodymium(III)] 1.

l-Histidinium dipicrate dihydrate.

In the title mol-ecular salt, C6H11N3O2 (2+)·2C6H2N3O7 (-)·2H2O, the histidine mol-ecule exists as a histidinium dication, being protonated at the N atom of the imidazole ring. The charges are balanced by two picrate anions and the compound crystallizes as a dihydrate. In the crystal, the components are linked via N-H⋯O and O-H⋯O hydrogen bonds and weak C-H⋯O inter-actions, forming a three-dimensional supermolecular structure.

A new end-on azido bridged Mn(III) single-chain magnet and its dimeric single molecule magnet polymorph. Synthesis, structure and magnetic properties of [Mn(5-Clsalpn)N3]n and phenoxo bridged [Mn(5-Clsalpn)N3]2.

An end-on azido bridged Mn(III) coordination chain polymer [Mn(5-Clsalpn)N3]n (complex 1) and its dimeric polymorph, [Mn(5-Clsalpn)N3]2 (complex 2), where 5-Clsalpn is N,N'-bis(5-chlorosalicylidene)-1,3-diaminopropane, were prepared. Complex 1, which is obtained as two concomitant polymorphs (1a and 1b) with nearly identical molecular structures but different crystal packing, has μ-1,1(end-on) azido bridges. This single atom bridge is unsymmetrical and leads to a -1 cm(-1) antiferromagnetic interaction among Mn(III) centers of the one-dimensional coordination polymer.

Increase in oxidative stress at low temperature in an antarctic bacterium.

Association between cold stress and oxidative stress was demonstrated by measuring the activity of two antioxidant enzymes and the level of free radicals generated in two batches of cells of an Antarctic bacterium Pseudomonas fluorescens MTCC 667, grown at 22 and 4°C. Increase in oxidative stress in cells grown at low temperature was evidenced by increase in the activity of an enzyme and also in the amount of free radicals generated, in the cold-grown cells. The association between cold stress and oxidative stress demonstrated in this investigation bolsters the concept of interlinked stress response in bacteria.

Polymorphism in the nitrate salt of the [Mn(acetylacetonate)2(H2O)2]+ ion.

The crystallization of [Mn(acac)(2)(H(2)O)(2)](+) from solutions containing excess nitrate leads to the formation of four polymorphs. All polymorphs contain two different types of complex ions, one containing essentially coplanar acac ligands and the other in which the two acac ligands together assume a chair conformation. Molecular modelling using DFT (density-functional theory) calculations shows that the coplanar conformation is the electronically stable one.

Cerium(IV)-lanthanide(III)-pyridine-2,6-dicarboxylic acid system: coordination salts, chains, and rings.

A series of new heterometallic compounds containing cerium(IV) and lanthanide(III) with pyridine-2,6-dicarboxylic acid (dipicH(2)) have been synthesized. Depending on the Ln(III) ion and preparation conditions, we obtained four types of compounds. Type-I: one-dimensional coordination polymer, [Ln(dipicH)(H(2)O)(4)Ce(dipic)(3)].

Solvent water tapes in two hydrates of mu-oxo-bis[bis(2,2'-bipyridine-kappa2N,N')(sulfato-kappaO)iron(III)].

The title compound, [Fe2O(SO4)2(C10H8N2)4], crystallizes as two different hydrates, viz. 11H2O, (I), and 15H2O, (II). The complex is binuclear, in which the two FeIII atoms are coordinated in an octahedral geometry to four N atoms from the two bipyridine ligands, to one O atom from the sulfate ion and to an oxide ion on a twofold axis, which acts as a bridge between the symmetry-related units.

Silver(I) complexes of 2-(2-aminoethyl)pyridine: nitrate and perchlorate salts of bis[mu-2-(2-aminoethyl)pyridine-kappa(2)N:N']disilver(I).

2-(2-Aminoethyl)pyridine (2-aep, C7H10N2) acts as a bridging ligand in bis[mu-2-(2-aminoethyl)pyridine-kappa(2)N:N']disilver(I) dinitrate, [Ag2(2-aep)2](NO3)2, and bis[mu-2-(2-aminoethyl)pyridine-kappa(2)N:N']disilver(I) diperchlorate, [Ag2(2-aep)2](ClO4)2. Both salts contain the dinuclear [Ag2(2-aep)2]2+ cation, which possesses a crystallographic inversion center. The Ag.

Synthesis and structure of coordination polymers of Ag(I) with isomeric (aminomethyl)pyridines. Formation of a novel circular helicate and 2-D networks via Ag...Ag contacts and coordination shell expansion under anion control.

Reaction between Ag(I) salts and the three isomers of (aminomethyl)pyridines, viz., 2-amp, 3-amp, and 4-amp, lead to either discrete or polymeric (1-D and 2-D) structures influenced by anions and closed shell Ag.Ag contacts.

Synthesis, structure, and magnetic properties of [MnIII(salpn)NCS]n, a helical polymer, and the dimer [MnIII(salpn)NCS]2. Weak ferromagnetism in [MnIII(salpn)NCS]n related to the strong magnetic anisotropy in Jahn-Teller MnIII (salpnH2 = N,N'-bis(salicylidene)-1,3-diaminopropane).

Dimeric [Mn(salpn)NCS](2)(1) and polymeric [Mn(salpn)NCS](n)(2) are formed by the reaction of Mn(CH(3)CO(2))(2).4H(2)O, the schiff base, and thiocyanate. The formation of the two polymorphic forms is solvent and temperature dependent.

Synthesis, Structure, and Magnetic Properties of Mn(salpn)N(3,) a Helical Polymer, and Fe(salpn)N(3), a Ferromagnetically Coupled Dimer (salpnH(2) = N,N'-bis(Salicylidene)-1,3-diaminopropane).

The preparation, crystal structures, and variable temperature magnetic susceptibility data are presented for two azido-bridged Schiff base complexes of Mn(III) and Fe(III). Mn(salpn)N(3) (1), where salpn is the dianion of N,N'-bis(salicylidene)-1,3-diaminopropane, crystallizes in the orthorhombic system, space group Pna2(1), with a = 11.947(2) Å, b = 11.

Synthesis, Crystal Structure, Magnetic Properties, and EPR of Cu(bp3ca)Br(2).H(2)O (bp3ca = 2,2'-Bipyridine-3,3'-dicarboxylic Acid). Ferromagnetic Interactions via Unsymmetrical Bromide Bridges.

Cu(bp3ca)Br(2).H(2)O crystallizes in the triclinic space group P&onemacr; with a = 10.622(2) Å, b = 10.

Complexes of Ag1 with cationic ligands: bis[(pyridylmethyl)ammonio]silver(I) salts.

Bis[(2-pyridylmethyl)ammonio]silver(I) trinitrate, [Ag(C(6)H(9)N(2))(2)](NO(3))(3), (I), and bis[bis[(4-pyridylmethyl)ammonio]silver(I)] hexakis(perchlorate) dihydrate, [Ag(C(6)H(9)N(2))(2)](2)(ClO(4))(6).2H(2)O, (II), are rare examples of complexes with cationic ligands. In (I), the Ag(+) cation has a T-shaped [2+1] coordination involving the pyridine N atoms and a nitrate O atom, while in (II) there are three independent two-coordinate Ag complex cations (two with the Ag atoms on independent inversion centres) and disordered ClO(4)(-) ions.

Crystallographic disorder in mixed-valent dioxo-bridged MnIII,IV complexes.

The structure of tetrakis(2,2'-bipyridine)di-µ-oxo-dimanganese(3+) hexanitratocerate(3-) pentahydrate, [Mn(2)O(2)(bpy)(4)][Ce(NO(3))(6)].5H(2)O, is described; M(r) = 1368.88, monoclinic, C2/c, a = 12.

Synthesis and Structural Investigations of [Mn(3)O(4)(phen)(4)(H(2)O)(2)](NO(3))(4).2.5H(2)O: A Water-Bound Complex Obtained by Cerium(IV) Oxidation.

The trinuclear manganese complex [Mn(3)O(4)(phen)(4)(H(2)O)(2)](NO(3))(4).2.5H(2)O, 1 (where, phen = 1,10-phenanthroline), has been synthesized by the Ce(IV) oxidation of a concentrated solution of manganese(II) acetate and phen in 1.