QSAR analyses of Octahydroquinazolinone for insecticidal activity against spodoptera litura and its in-silico validation using molecular Docking study.

In order to establish a quantitative structure-activity relationship (QSAR) for Insecticide activity against spodoptera litura, we have, first, studied a series of 14 substituted Octahydroquinazolinone and derivatives by using Density functional theory calculations (DFT) .To get insights into the structure and property information for this series of molecules and to better understanding the relationship between structure and activity, we have used Molecular Docking method.  Descriptors such as total energy, Gap energy, HOMO and LUMO energies, dipole moment (µ), electronegativity (χ), global hardness (η), softness (σ), electrophilicity index, partition coefficient, repulsion energy, ovality, log P, boiling point, cluster count and Molecular weight, provide vital information about the insecticide activity of substituted Octahydroquinazolinone, The MLR has served to select those descriptors and also to propose a quantitative model  based on such calculated parameters to predict insect mortality (S. litura) by contact and feeding methods, and the % growth inhibition index against Spodoptera litura. After, we try to interpret these types of activities. The topological and the electronic descriptors were computed with ACD/ChemSketch and Gaussian 03W program, respectively.

Studies on lipidomimetic derivatives of α-difluoromethylornithine (DFMO) to enhance the bioavailability in a

DFMO, a trypanostatic drug, presents a satisfactory intestinal absorption but its elimination from the blood is rapid so that high doses are necessary to obtain a therapeutic effect. In this study, we propose a strategy to enhance the bioavailability of DFMO by using lipidomimetic derivatives. Three lipidomimetic DFMO derivatives called ODFMO, S-DFMO and Chol-DFMO were designed to reach easily the plasma and to be cleaved preferentially by plasma esterases progressively liberating free DFMO. Chol-DFMO only could be cleaved partially whereas the other compounds appeared to be stable in a reconstituted intestinal medium and mouse plasma. Nevertheless, the use of DFMO derivatives in T. b. brucei experimental chemotherapy appeared as an interesting approach. Thus, ODFMO was trypanocidal in vitro whereas DFMO, the active principle, was only trypanostatic. Nevertheless, this compound did not release DFMO in mouse blood as expected and acted therefore not as a prodrug. Oral treatment using low doses of compound O-DFMO was able to cure 40 % mice while the active principle (eflornithine) administered at 50 fold higher molarity failed to cure any mice. This indicates that compound ODFMO acts by a specific mechanism which remains to be investigated. S-DFMO was less active and Chol-DFMO had no in vitro activity but released small amounts of DFMO in mice, however, too slight to obtain a therapeutic effect

DFT/TD-DFT characterization of conjugational electronic structures and spectral properties of materials based on thieno[3,2-b][1]benzothiophene for organic photovoltaic and solar cell applications

cited By 2International audienceIn this work, a theoretical study on five organic π-conjugated molecules based on thieno[3,2-b][1]benzothiophene using together quantum methods, density functional theory (DFT) and its derivative time dependent-density functional theory (TD-DFT) is reported. Different electron side groups were introduced as a bridge to investigate their effects on the electronic structure; The HOMO, LUMO, chemical hardness (η), chemical potential (μ), electronegativity (χ), electrophilicity power (ω), reorganization energy total (λtotal), open circuit voltage (Voc), the gap energy and NBO analysis of these compounds have been reported and discussed in this paper. Thus, our aim is to explore their electronic and spectroscopic properties on the basis of the DFT quantum chemical calculations, and at the same time, we are interested to make an idea on the parameters influencing the photovoltaic efficiency toward a better understanding of the structure–property relationships. The calculated results of these compounds reveal that C4, C5, with thiophene and thienopyrazine as a bridge group respectively, can be used as a potential donor of electron in organic Bulk Heterojunction solar cells (BHJ), due to its best electronic and optical properties and good photovoltaic parameters. The study of electronic, optical and structural properties of these compounds could help to design more efficient functional photovoltaic organic materials. © 2017 King Saud Universit