01884nas a2200253   4500008004100000022001400041245009800055210006900153260011000222300001000332490000700342520096700349653001701316653001601333653002001349653002201369653001401391100002201405700002501427700001901452700001501471700001801486856012601504       2010                        eng d  a0971-457X00aGas-phase oxidant-free oxidation of cyclohexanol over V2O5-MoO3-M2O (M = Na, K, Cs) catalysts0 aGasphase oxidantfree oxidation of cyclohexanol over V2O5MoO3M2O   aDR K S KRISHNAN MARG, PUSA CAMPUS, NEW DELHI 110 012, INDIAbNATL INST SCIENCE COMMUNICATION-NISCAIRcJAN  a43-490 v173 a<p>Oxidant-free oxidation (dehydrogenation) of cyclohexanol is carried out in a down-flow integral laboratory scale reactor using different alkali doped catalysts. The effect of reaction temperature, contact time (W/F) and doping of alkali metals is studied to check its effect on nature of prominent products of the reaction (cyclohexanone and cyclohexene). At lower temperature the cyclohexanone prevails whereas at higher temperature cyclohexene is observed in prominence. Acid-modified catalysts (with boron and phosphorous) facilitated cyclohexene selectivity whereas alkali modified catalysts facilitated cyclohexanone selectivity. Calcination of sodium modified catalyst at different temperatures under static condition affect characteristic phase intensity and cyclohexanone selectivity. XRD investigation showed formation of different inorganic phases as the characteristic of dopant. Cesium modified catalyst showed better dehydrogenation activity.</p>10aCyclohexanol10adehydration10aDehydrogenation10aElectronegativity10aV2O5-MoO31 aVyawahare, Y., K.1 aChumbhale, Vilas, R.1 aPardhy, S., A.1 aSamuel, V.1 aAswar, A., S.  uhttps://library.ncl.res.in/content/gas-phase-oxidant-free-oxidation-cyclohexanol-over-v2o5-moo3-m2o-m-na-k-cs-catalysts-001902nas a2200277   4500008004100000022001400041245020300055210006900258260000800327300001200335490000700347520088600354653001901240653002201259653002201281653003201303653002601335653000901361100002301370700002001393700002301413700002201436700002601458700001601484856012401500       2021                        eng d  a1747-027700aOn the use of electronegativity and electron affinity based pseudo-molecular field descriptors in developing correlations for quantitative structure-activity relationship modeling of drug activities0 ause of electronegativity and electron affinity based pseudomolec  cAUG  a258-2690 v983 aFor quantitative structure-activity relationship (QSAR) modeling in ligand-based drug discovery programs, pseudo-molecular field (PMF) descriptors using intrinsic atomic properties, namely, electronegativity and electron affinity are studied. In combination with partial least squares analysis and Procrustes transformation, these PMF descriptors were employed successfully to develop correlations that predict the activities of target protein inhibitors involved in various diseases (cancer, neurodegenerative disorders, HIV, and malaria). The results show that the present QSAR approach is competitive to existing QSAR models. In order to demonstrate the use of this algorithm, we present results of screening naturally occurring molecules with unknown bioactivities. The pIC(50) predictions can screen molecules that have desirable activity before assessment by docking studies.10adrug discovery10aelectron affinity10aElectronegativity10amolecular field descriptors10apartial least squares10aQSAR1 aKunde, Pushkar, D.1 aRamkumar, Sudha1 aKamble, Sanjay, P.1 aRaviKumar, Ameeta1 aKulkarni, Bhaskar, D.1 aKumar, Ravi  uhttps://library.ncl.res.in/content/use-electronegativity-and-electron-affinity-based-pseudo-molecular-field-descriptors