Molecular Modeling of 3-(1,3-Dioxoisoindolin-2-yl)benzyl Nitrate and its Molecular Docking Study with Phosphodiesterase-5 (PDE5)
Journal Title: Advanced Journal of Chemistry-Section A (Theoretical, Engineering and Applied Chemistry) - Year 2020, Vol 3, Issue 1
Abstract
In this study, the electronic properties of the novel medicinal compound 3-(1,3-dioxoisoindolin-2-yl) benzyl nitrate as a treatment of sickle cell disease are obtained using density functional theory (DFT) method. In first step, the molecular structure of the title compound is optimized at B3LYP/6-311++G(d,p) level of theory at room temperature. Then, its stability and reactivity properties are calculated by frontier molecular orbitals (FMOs) energies. The global reactivity indices show this medicinal molecule is a more stable compound and the nitrogen atom of the nitrate group has positive charge. So, the nitrate group can quit nitric oxide molecule in binding to Phosphodiesterase-5 (PDE5) enzyme. On the other hand, the docking analysis of the ligand-enzyme complex shows the steric interactions play the main role in this complex formation. Also, the data shows the PDE5 residues containing Phe [A] 820, Gln [A] 817, Ile [A] 768, Val [A] 782, Gln [A] 775, Phe [A] 786, Ile [A] 778, Leu [A] 765, Met [A] 816, Ala [A] 767 and Tyr [A] 612 play main role in the ligand-enzyme complex formation.
Authors and Affiliations
Mehdi Nabati, Vida Bodaghi-Namileh
Keywords
Related Articles
- EP ID EP619413
- DOI 10.33945/SAMI/AJCA.2020.1.7
- Views 58
- Downloads 0
Preparation and biocompatibility evaluation of composite nanofibers with TiO2 nanoparticles
Medical device industry is growing at a very fast pace and a lot of activities have recorded over the past decade. Hence, it is very important the choice of blood compatible materials for use in the implants and medical...
Pesticide Residues Detected in Selected Crops, Fish and Soil from Irrigation Sites in the Upper East Region of Ghana
Crops, soil and fish from irrigation farms were investigated in the Upper East Region of Ghana. Questionnaire was administered to collect pesticide use information from farmers, and tomatoes, okro, pepper and garden eggs...
Optimization of Naphtha Hydro-Threating Unit with Continuous Resuscitation Due to the Optimum Temperature of Octanizer Unit Reactors
In this study, the processes led to the production of gasoline and reactions resulting in increasing the octane number in the catalytic conversion unit with continuous resuscitation has been described first then simulate...
Spectrophotometric Determination of Selenium (IV) Using 4,5-diamino-o-xylene as a New Chromogenic Reagent
A simple, rapid, and sensitive spectrophotometric method for the determination of selenium (IV) based on the formation of a 1:2 complex with 4,5-diamino-o-xylene (DAX) as a new sensitive and selective chromogenic reagent...
Synthesis of Acrylonitrile Based High Internal Phase Emulsion Monoliths and their Application in Recovery of Heavy Metal Ions
Polymeric monoliths based on acrylonitrile-divinyl benzene were synthesized successfully by high internal phase emulsion (HIPE) polymerization. Highly porous polyHIPEs were prepared by variation in oil to water ratio as...