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Title

Virtual screening of compounds from the patchouli oil of Pogostemon herba for COX-1 inhibition

 

Authors

Sentot Joko Raharjo1, 2 & Fatchiyah Fatchiyah3*

 

Affiliation

1Doctoral Program of Biology, Faculty of Science, Brawijaya University; 2Pharmacy and Food Analysis Academic “Putra Indonesia Malang”, Indonesia; 3Biology Department, Faculty of Science, Brawijaya University, Malang, Indonesia.

 

Email

fatchiya@gmail.com; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received March 08, 2013; Accepted March 08, 2013; Published March 19, 2013

 

Abstract

Our interest is to identify compounds from the patchouli oil of Pogostemon herba to inhibit the cyclooxygenase-1 (COX-1) enzyme activity. The data for the major compounds (alpha-patchouli alcohol isomer (CD521903, CD442384, and/or CD6432585), alpha-bulnusene, seychellene and alpha-guaiene) of patchouli oil were explored from the PubChem database. The compounds to COX-1 interactions were studied using the molecular docking tools Hex 6.12 and LeadIT2 Bisolve. The interactions were further visualized using the Chimera 1.7s viewer software tool. The analysis of the major compounds of patchouli oil showed that alpha-Patchouli alcohol (CD521903) binds to COX-1 at many active sites including: Leu223B, Asp228B, Leu237B, Arg332B, Trp138A, Glu139A, Ser142A, and Asn143A. Further analysis revealed that these binding sites are maintained by hydrogen bonds with Ser142A, Glu139A, and Asp228. The interaction energy between COX-1 and alpha-patchouli alcohol (CD521903) is -6 kJ/mol (without solvent) and -15 kJ/ mol (with solvent DMSO). These theoretical data suggests alpha-patchouli alcohol as a potential inhibitor of the COX-1 enzyme. However, these observations should be investigated and confirmed using experimental evidence.

 

Keywords

alpha-patchouli alcohol, cyclooxgenase-1, inhibitor, the major compounds of patchouli oil, virtual screening.

 

Citation

Raharjo & Fatchiyah,  Bioinformation 9(6): 321-324 (2013)

 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.