Document Detail


Affinity comparison of different THCA synthase to CBGA using modeling computational approaches.
MedLine Citation:
PMID:  24516324     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
The Δ(9-)Tetrahydrocannabinol (THCA) is the primary psychoactive compound of Cannabis Sativa. It is produced by Δ(1-) Tetrahydrocannabinolic acid synthase (THCA) which catalyzes the oxidative cyclization of cannabigerolic acid (CBGA) the precursor of the THCA. In this study, we were interested by the three dimensional structure of THCA synthase protein. Generation of models were done by MODELLER v9.11 and homology modeling with Δ1-tetrahydrocannabinolic acid (THCA) synthase X ray structure (PDB code 3VTE) on the basis of sequences retrieved from GenBank. Procheck, Errat, and Verify 3D tools were used to verify the reliability of the six 3D models obtained, the overall quality factor and the Prosa Z-score were also used to check the quality of the six modeled proteins. The RMSDs for C-alpha atoms, main-chain atoms, side-chain atoms and all atoms between the modeled structures and the corresponding template ranged between 0.290 Å-1.252 Å, reflecting the good quality of the obtained models. Our study of the CBGA-THCA synthase docking demonstrated that the active site pocket was successfully recognized using computational approach. The interaction energy of CBGA computed in 'fiber types' proteins ranged between -4.1 95 kcal/mol and -5.95 kcal/mol whereas in the 'drug type' was about -7.02 kcal/mol to -7.16 kcal/mol, which maybe indicate the important role played by the interaction energy of CBGA in the determination of the THCA level in Cannabis Sativa L. varieties. Finally, we have proposed an experimental design in order to explore the binding energy source of ligand-enzyme in Cannabis Sativa and the production level of the THCA in the absence of any information regarding the correlation between the enzyme affinity and THCA level production. This report opens the doors to more studies predicting the binding site pocket with accuracy from the perspective of the protein affinity and THCA level produced in Cannabis Sativa.
Authors:
Moulay Abdelaziz El Alaoui; Azeddine Ibrahimi; Oussama Semlali; Zineb Tarhda; Melloul Marouane; Alaoui Najwa; Abdelmajid Soulaymani; Elmostafa El Fahime
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Publication Detail:
Type:  Journal Article     Date:  2014-01-29
Journal Detail:
Title:  Bioinformation     Volume:  10     ISSN:  0973-2063     ISO Abbreviation:  Bioinformation     Publication Date:  2014  
Date Detail:
Created Date:  2014-02-11     Completed Date:  2014-02-11     Revised Date:  2014-02-13    
Medline Journal Info:
Nlm Unique ID:  101258255     Medline TA:  Bioinformation     Country:  Singapore    
Other Details:
Languages:  eng     Pagination:  33-8     Citation Subset:  -    
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine


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