Indexing metadata

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


 
Dublin Core PKP Metadata Items Metadata for this Document
 
1. Title Title of document QSAR analyses of Octahydroquinazolinone for insecticidal activity against spodoptera litura and its in-silico validation using molecular Docking study.
 
2. Creator Author's name, affiliation, country H. Zaki; H. Zaki(a.b*) , M. Bourass(b), G. Haddaji(c) , K. Ouammou(c) ,M. Benlyass(a) and M. Bouachrine(b*) a) Research Team Biology, Environment & Health, FSTE, University Moulay Ismail, Meknes, Morocco b) Research Team Materials, Environment & Modeling. ESTM, University Moulay Ismail, Meknes, Morocco c)Faculty of sciences Fez, University Sidi Mohamed Ben ABdellah, Fez, Morocco *Corresponding author. E-mail : mmezakihanane@gmail.com, bouachrine@gmail.com; Morocco
 
2. Creator Author's name, affiliation, country M. Bourass
 
2. Creator Author's name, affiliation, country G. Haddaji
 
2. Creator Author's name, affiliation, country K. Ouammou
 
2. Creator Author's name, affiliation, country M. Benlyass
 
2. Creator Author's name, affiliation, country M. Bouachrine
 
3. Subject Discipline(s)
 
3. Subject Keyword(s) QSAR, Molecular Docking, Octahydroquinazolinon, DFT, insecticide activity.
 
4. Description Abstract 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.

 
 
5. Publisher Organizing agency, location
 
6. Contributor Sponsor(s)
 
7. Date (YYYY-MM-DD) 03-04-2017
 
8. Type Status & genre Peer-reviewed Article
 
8. Type Type
 
9. Format File format PDF
 
10. Identifier Uniform Resource Identifier https://revues.imist.ma/index.php/morjchem/article/view/7834
 
10. Identifier Digital Object Identifier (DOI) https://doi.org/10.48317/IMIST.PRSM/morjchem-v5i1.7834
 
11. Source Title; vol., no. (year) Moroccan Journal of Chemistry; Vol 5, No 1 (2017)
 
12. Language English=en en
 
13. Relation Supp. Files
 
14. Coverage Geo-spatial location, chronological period, research sample (gender, age, etc.)
 
15. Rights Copyright and permissions Copyright (c)