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3D-QSAR CoMFA and CoMSIA on protein tyrosine phosphatase 1B inhibitors.
3D-QSAR and molecular modeling was performed on a series of benzofuran/benzothiophene biphenyls as protein tyrosine phosphatase 1B (PTP 1B) inhibitors with anti-hyperglycemic activity, showing high level of compatibility with the active site of P TP 1B enzyme. Expand
Molecular modeling of protein tyrosine phosphatase 1B (PTP 1B) inhibitors.
The sulfonate and tetrazole functional groups have been identified as effective monoanionic biosteres of phosphate group and biphenyl ring system due to its favorable interactions with Glu115, Lys116, Lys120 residues of PTP 1B found to be more suitable aromatic functionality than naphthalene ring system for benzylic alpha,alpha-diflluoro phosphate and its biostEres. Expand
Dehalogenation reactions in chemical ionization mass spectrometry
The dehalogenation reactions occurring in certain halogenated chalcones and α-phenylcinnamonitriles under chemical ionization conditions have been studied. Reductive dehalogenation in halogenated… Expand
Relative affinities of alkylnitriles for the CoCl+ ion in the gas‐phase
The relative CoCI+ ion affinities of six alkylnitriles have been estimated using Cooks' kinetic method in mass spectrometer using fast-atom bombardm ent ionization. An approximate ordering for the… Expand
Mechanism of reduction of double bond under chemical ionization conditions
The mechanism of double bond reduction occurring in certain conjugated ketones, nitriles, acids and esters under chemical ionization conditions has been studied. The results indicate that the… Expand
Suppression effects on a reduction process in fast‐atom bombardment mass spectrometry
Various methods of suppression of the reduction process occurring in fast-atom bombardment (FAB) mass spectrometry have been studied, using the organic dyes rhodamine B and methylene blue as… Expand
Nucleophilic Reactions with Tetramethoxysilane and Tetraethoxysilane under Negative Ion Chemical Ionization Conditions
FORMATION OF CH3SiO2-, CH3OSiO2 - , HOSiO2- AND HOSiO2CH2- ANIONS IN THE GAS PHASE
Multiply bonded silicon-oxygen anions, CH 3 Si0 2 " C H 3 0 S i 0 2 " H0S i0 2 " and H0Si0 2 CH 2 " are formed during the nucleophilic reaction of RO" (R=CH3 , C2H5) with tetramethoxysilane,… Expand
Rearrangements in aryl substituted α, β‐unsaturated nitriles. A collisional activation study
The rearrangement reactions following electron ionization in a number of aryl substituted conjugated nitriles have been studied using labelled compounds and collisional activation (CA) spectroscopy.… Expand