scholarly journals Theoretical investigation of the molecular structure and molecular docking of naratriptan

2020 ◽  
Vol 85 (10) ◽  
pp. 1291-1301
Author(s):  
Wendolyne López-Orozco ◽  
Reyes Rios ◽  
Huizar Mendoza
Keyword(s):  
Molecular Structure ◽  
Molecular Docking ◽  
Aqueous Phase ◽  
Chemical Study ◽  
Docking Studies ◽  
Reactivity Descriptors ◽  
Chemical Behaviour ◽  
Global And Local ◽  
5Ht1b Receptor ◽  
Local Reactivity Descriptors

In this work, a computational chemical study of the naratriptan was carried out at the X/DGDZVP (where X = B3LYP, M06, M06L and ?B97XD) level of theory, the results suggest the existence of two possible conformers in the aqueous phase. The evaluation of the global and local reactivity descriptors indicates that both conformers show the same chemical behaviour. The docking studies reveal that both conformers bind to TYR359 residue of the 5HT1B receptor. Also, the first conformer binds to the receptor through THR209 and THR213 while the second one through THR209 and SER 212.

scholarly journals Chemical Reactivity of Isoproturon, Diuron, Linuron, and Chlorotoluron Herbicides in Aqueous Phase: A Theoretical Quantum Study Employing Global and Local Reactivity Descriptors

2015 ◽  
Vol 2015 ◽  
pp. 1-9 ◽  
Author(s):  
Luis Humberto Mendoza-Huizar
Keyword(s):  
Free Radical ◽  
Aqueous Phase ◽  
Chemical Reactivity ◽  
The Other ◽  
Reactivity Descriptors ◽  
Local Reactivity ◽  
Other Hand ◽  
Aqueous Conditions ◽  
Global And Local ◽  
Local Reactivity Descriptors

We have calculated global and local DFT reactivity descriptors for isoproturon, diuron, linuron, and chlorotoluron herbicides at the MP2/6-311++G(2d,2p) level of theory. The results suggest that, in aqueous conditions, chlorotoluron, linuron, and diuron herbicides may be degraded by elimination of urea moiety through electrophilic attacks. On the other hand, electrophilic, nucleophilic, and free radical attacks on isoproturon may cause the elimination of isopropyl fragment.

scholarly journals Assessment of the KID Procedure on a Mo–oxo Complex, an Open–Shell System

2020 ◽  
Author(s):  
Jorge Martínez-Araya ◽  
Daniel Glossman-Mitnik
Keyword(s):  
Density Functional ◽  
Organic Molecules ◽  
Open Shell ◽  
Density Functionals ◽  
Functional Theory ◽  
Reactivity Descriptors ◽  
Shell System ◽  
Global And Local ◽  
First Time ◽  
Local Reactivity Descriptors

The KID (Koopmans in DFT) procedure usually applies in organic molecules of the closed–shell type. We used the KID procedure in an open–shell system for the first time to choose the most suitable density functional to compute global and local reactivity descriptors coming from the Conceptual Density–Functional Theory. From a set of 18 density functionals spread from the second until the fourth rung of the Jacob’s ladder: BP86, B97-D, BLYP, CAM-B3LYP, M06-L, M11-L, MN12-L, B3LYP, PBE0, N12-SX, M06-2X, M11, MN12-SX, CAM-B3LYP, LC-ωHPBE, ωB97X-D, APFD, MN15 and MN15-L, we concluded that CAM-B3LYP provides the best outcome.

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