Deen Dayal Upadhyay Gorakhpur University

About: Deen Dayal Upadhyay Gorakhpur University is a education organization based out in Gorakhpur, Uttar Pradesh, India. It is known for research contribution in the topics: Thermal decomposition & Lymnaea acuminata. The organization has 1032 authors who have published 1591 publications receiving 21734 citations. The organization is also known as: Gorakhpur University.

Superhalogens as Building Blocks of Ionic Liquids.

Abstract: Ionic liquids (ILs) are composed of large asymmetric organic cations with a wide range of anions. The simple anions, e.g., halogen, result in less stable ILs, and therefore, ILs generally consist of complex anions such as BF4 and PF6. These anions coincidently belong to a special class known as superhalogen. This prompted us to enquire whether the concept of superhalogen can be exploited to design new ILs. We study the complexes of 1-butyl-3-methylimidazolium (BMIM) cation and typical superhalogen (X) anions such as LiF2, BeF3, BO2, NO3, BF4, and PF6 including Cl using density functional theory and the quantum theory of atoms in molecule. Our ωB97XD/6-311++G(d,p) calculations suggest that the BMIM-X complexes are stable in which the charge transfer of 0.90-0.97 e takes place from BMIM to X. The charge-transferred tends to delocalize as the size of X increases. These complexes are stabilized by several ionic and/or covalent intramolecular interactions (H-bonds). The BMIM-X complexes prefer to dissociate into ionic fragments (BMIM+ + X-) than neutral fragments (BMIM + X). The dissociation energy and energy gap of BMIM-X complexes are closely related to the electron affinity of superhalogens (X). These findings not only reveal the superhalogens as building blocks of ILs but also suggest the design of highly stable ILs by employing the superhalogens with higher electron affinities.

Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations

Abstract: The entry of the dengue virus is mediated by the conformational change in the envelope protein due to change in the endosomal pH. The structural study reveals that domain-III of the dengue envelope protein (DENV) shows the largest shift in its position during the entry of the virus. Therefore, targeting the hinge region of the domain-III may block the conformational changes in the DENV. In the present work, we have targeted the domain I/III hinge region using four known ligands used for the dengue envelope protein (serotype-2) and have intended to explore the specificity of one ligand R1 (5-(3-chlorophenyl)-N-(2-phenyl-2H-benzo[d][1,2,3]triazol-6-yl)furan-2-carboxamide) that succeeded the dengue inhibition by the molecular dynamics (MD) simulations in conjunction of the molecular docking and the binding free energy calculations. The residue interactions map shows Lys 296 of domain-III of the DENV-2, which might be responsible for binding small molecules between domain I/III interface, as an important residue conserved in all the dengue serotypes.

Synthesis and Physico‐Chemical Studies on Iron(II,III,III) and Cobalt(II) Thiocarboxylates

Abstract: A series of iron(II,III,III) and cobalt(II) complexes of thiocarboxylic acids of the general formulas [FeIIFe2 IIIO(SOCR)6(L)3] and [Co(SOCR)2(L)2] (R = C2H5 or C(CH3)3 and L = EtOH or py) have been synthesized and characterized by elemental and thermogravimetric analyses, spectral (infrared, electronic, and Mossbauer) studies, molar conductance, magnetic susceptibility, and molecular weight determinations. The electronic spectral data suggested an octahedral environment around the metal ion in both the iron as well as the cobalt complexes. A band around 13,800 cm−1 in the electronic spectra of the iron complexes indicated intervalence‐transfer between Fe(II) and Fe(III) moieties. A bridging mode of coordination could be assigned for the thiocarboxylate anions in the iron complexes and a chelating mode of coordination for the cobalt complexes have been suggested by infrared spectral data along with a new band at 540 cm−1, which may be ascribed owing to νasy(Fe3O) vibrations. Mossbauer studies rev...

New species of Pseudocercospora, Phaeoisariopsis, Sarcinella and Stenella from Uttar Pradesh, India

Abstract: Pseudocercospora combretacearum sp.nov., Phaeoisariopsis clematidis sp.nov., Sarcinella quercina sp.nov. and Stenella rhododendri sp.nov., collected on living leaves of Terminalia chebula, Clematis gauriana, Quercus dilatata and Rhododendron campanulatum respectively from the Himalayan foothills of Northern Uttar Pradesh are described, illustrated and compared with allied species.