Mohammadreza Gholami

[ 1 ] - A Computational Study of Cytotoxicity of Substituted Amides of Pyrazine-2-carboxylic acids Using QSAR and DFT Based Molecular Surface Electrostatic Potential

Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 – 31 + + G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statisti...

[ 2 ] - A computational study of lipophilicity of E-2-arylmethylen-1-tetralones and their heteroanalogues using QSAR and DFT Based Molecular surface Electrostatic Potential

E-2-Arylmethylen-1- tetralones and E-3-phenylme thylene chromanone-4-ones and their derivatives closely related to flavonoids belong to the plant secondary metabolites most investigated recently.The class of flavonoids is an enormous class of plant secondary metabolites having so different pharmacological effects as inhibition of nitric oxide synthasecancer preventive effect or potential impact...

[ 3 ] - Doping finite-length carbon and boron nitride nanotubes with aluminium atom: A thermodynamic semiempirical investigation

The doping reaction of truncated boron nitride and carbon nanotubes with aluminium atom wastheoretically investigated. The AM1, PM3, and PM6 semiempirical methods have been used toevaluate the thermochemistry of doping reactions of single walled boron nitride nanotubes andcarbon nanotubes. The enthalpy changes, Gibbs free energy changes, and entropy changes of studieddoping reactions were evalu...

[ 4 ] - A Computational Study of Cytotoxicity of Substituted Amides of Pyrazine-2-carboxylic acids Using QSAR and DFT Based Molecular Surface Electrostatic Potential

Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 – 31 + + G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statisti...

[ 5 ] - Graphitic Carbon Nitride/Reduced Graphene Oxide/Silver Oxide Nanostructures with Enhanced Photocatalytic Activity in Visible Light

Visible light active graphitic carbon nitride/reduced graphene oxide/silver oxide nanocomposites with a p-n heterojunction structure were synthesized by chemical deposition methods. Prepared samples were characterized by different physico-chemical technics such as XRD, FTIR, SEM, TEM and DRS. Photocatalytic activity investigated by analyzing the Acid blue 92 (AB92) concentration during the time...