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.

Theoretical studies on benzo[1,2,4]triazine-based high-energy materials.

Abstract: Density functional theory calculations of 13 aminonitro compounds based on the benzo[1,2,4]triazine fused-ring system were performed. The geometries of all 13 species were optimized at the B3LYP/6-31G(d) level of theory. In order to refine the energy values, single-point energy calculations of the species were made at the B3LYP/6-311++G(2df,2p) level. The gas-phase heats of formation of the species considered were calculated using the atom equivalent method. Condensed-phase heats of formation were calculated utilizing the heats of sublimation of the designed molecules, as evaluated during the present study. With the help of the WFA program, crystal densities of the designed compounds were predicted using the geometry of the molecule optimized at the B3PW91/6-31G(d,p) level. The stabilities and impact sensitivities of all of the compounds are discussed in the present paper in terms of the bond dissociation energy (BDE) of the trigger linkage (the longest C–NO2 bond) and the available free space per molecule (∆V) in the unit cell of each compound. A nucleus-independent chemical shift (NICS) study was performed to assess the aromaticities of the designed molecules, and the NICS(1) values determined 1 A above and below the plane of the ring were found to be −7.9 to −10.5, respectively, for the benzene ring and −10.7 to −11.4, respectively, for the triazine ring in the designed fused-ring molecules, showing that both rings retain their aromaticities when undergoing substitution by nitro groups. Detonation parameters of the species were calculated, and the results suggest that the designed compounds possess comparable values to those of the commercial explosives TNT and RDX. Furthermore, results suggest that the designed compounds may be less sensitive than many nitroaromatic and nitramine explosives. Thus, the results obtained during the present study imply that the designed compounds may be used as safe explosive materials, and could be potential alternatives to TNT and RDX.

Hydroxycarboxylato Complexes of Copper(II): Synthesis and Characterization

Abstract: Substitution reactions of anhydrous copper(II) acetate with some higher carboxylic acids and hydroxycarboxylic acids were carried out in toluene under reflux. The isolated products; Cu(OOCR)(OOCR′), Cu(OOCR)(OOCR″) and Cu(OOCR)(OOCR″′) [where R = C13H27, C17H35 or C21H43 and R′ = C6H4OH, R″ = C6H5CH(OH) and R″′ = (C6H5)2C(OH)] were characterized by elemental analyses, spectral (infrared and electronic) analyses and conductivity measurements. IR spectra suggest the presence of bidentate-bridging coordination of carboxylate anions in the complexes. Magnetic moment measurement and electron spin resonance spectral data suggest antiferromagnetic coupling between two copper atoms. The dinuclear nature of the complexes was confirmed by molecular weight determinations.

Computational and In Vitro Investigation of (-)-Epicatechin and Proanthocyanidin B2 as Inhibitors of Human Matrix Metalloproteinase 1.

Abstract: Matrix metalloproteinases 1 (MMP-1) energetically triggers the enzymatic proteolysis of extracellular matrix collagenase (ECM), resulting in progressive skin aging. Natural flavonoids are well known for their antioxidant properties and have been evaluated for inhibition of matrix metalloproteins in human. Recently, (-)-epicatechin and proanthocyanidin B2 were reported as essential flavanols from various natural reservoirs as potential anti-inflammatory and free radical scavengers. However, their molecular interactions and inhibitory potential against MMP-1 are not yet well studied. In this study, sequential absorption, distribution, metabolism, and excretion (ADME) profiling, quantum mechanics calculations, and molecular docking simulations by extra precision Glide protocol predicted the drug-likeness of (-)-epicatechin (-7.862 kcal/mol) and proanthocyanidin B2 (-8.145 kcal/mol) with the least reactivity and substantial binding affinity in the catalytic pocket of human MMP-1 by comparison to reference bioactive compound epigallocatechin gallate (-6.488 kcal/mol). These flavanols in docked complexes with MMP-1 were further studied by 500 ns molecular dynamics simulations that revealed substantial stability and intermolecular interactions, viz. hydrogen and ionic interactions, with essential residues, i.e., His218, Glu219, His222, and His228, in the active pocket of MMP-1. In addition, binding free energy calculations using the Molecular Mechanics Generalized Born Surface Area (MM/GBSA) method suggested the significant role of Coulomb interactions and van der Waals forces in the stability of respective docked MMP-1-flavonol complexes by comparison to MMP-1-epigallocatechin gallate; these observations were further supported by MMP-1 inhibition assay using zymography. Altogether with computational and MMP-1-zymography results, our findings support (-)-epicatechin as a comparatively strong inhibitor of human MMP-1 with considerable drug-likeness against proanthocyanidin B2 in reference to epigallocatechin gallate.

Essential oils: A renewable source for the management of stored product insects-A review

Abstract: From time immemorial, man has been in a continual fight with pests (Insects, plant disease, rodents, weeds etc.) that compete for his food supply, damage his forests and live stocks and is responsible for several diseases. The interest in the use of essential oils for the pests and pathogens control is not new and originates from the need for pesticide production with eco-friendly, easily biodegradability and negligible health impacts than synthetic pesticides. These oils have a potential to be used as protectant of stored products including cereals, grains and pulses. Recently it has been reported that some chemical constituents derived from such essential oils also affect the nervous system of stored product insects. The expanding literature on the possibility of the use of these volatiles is reviewed in the present time. It focuses on the oil's effect on oviposition, repellency, ovicidal, pupicidal, larvicidal, insecticidal and antifeedant activities of insects. Possible attractive effect of essential oils to pests may offer novel application in management of stored product insects. The insect controlling properties of essential oils due to presence of many active constituents (terpenes, terpenoids, carotenoids, coumerines, curcumines) are of great importance in food industry and offer a possibility to substitutive natural pesticides for preservation of food commodity which may originate as a safe, eco-friendly, cost-effective, renewable and easily biodegradable pesticides in near future.