Department of Chemistry, Avinashilingam Deemed University for Women, Coimbatore641 043 ABSTRACT Lipophilicity which plays an important role in research into the structure-activity relationship of drug action has been theoretically predicted for few chromen-2-ones and chromen-2-thiones using commercial software HyperChem 7.0 and an internet computational software ALOGPS 2.1. In the compounds ana...

fullerene chemistry is nowadays a well-established field of both theoretical and experimental investigations‎. this study considers the symmetry of small fullerenes cage c24 and c28‎. ‎using pm3 program for c24 and c28 fullerenes, oh and td symmetry were confirmed, respectively‎. ‎ the mentioned algorithm to compute the automorphism group of these fullerenes with connectivity and geometry of th...

The study of geochemical transformations undergone by `biological markers' after their incorporation into sediments is an important ®eld of organic geochemistry. Combined with laboratory simulation experiments, molecular mechanics calculations have been shown to be very useful to establish the reaction pathways, and to predict intermediate components and stable reaction end products, especially...


 The standard heat of formation (ΔHof) and binding energy (ΔEb) for the free compound their derivatives are calculated by using PM3 method at 273K Hyperchem.-8.07 program. is more stable than derivatives. furthermore to investigate reactive site molecules electrostatic potential measured pm3 used evaluate vibrational spectra derivatives, frequencies obtained approximately agreed with thos...

Acetalization of 2-methylbenzaldehyde is a type reaction that occur by reacting with methanol. Meanwhile, the catalyst used in an acid catalyst. This research was conducted to determine pathway intermediate mechanism most likely produce acetal product. The software this HyperChem 8.0, 6-31G* basis sets, ab initio method. Before being calculated, molecular structure drawn 2-dimensional view. Aft...

A new series of Cr(III) , Co(II), Fe(III) and Cu(II) complexes with the chalcone ligand were prepared and spectroscopic method and elemental analysis verified their structures. All the prepared complexes have been identified by available spectroscopic tools (UV-Visible and IR) in addition the structure of complexes was characterized by magnetic moments and molar conductance in DMSO solution .Fr...

OBJECTIVES Lawsone (1,4 naphthoquinone) is a non redox cycling compound that can be catalyzed by DT diaphorase (DTD) into 1,2,4-trihydroxynaphthalene (THN), which can generate reactive oxygen species by auto oxidation. The purpose of this study was to evaluate the toxicity of the phytomarker 1,4 naphthoquinone and its metabolite THN by using the molecular docking program AutoDock 4. METHODS T...