title: Virtual screening of compounds from the patchouli oil of Pogostemon herba for COX-1 inhibition.
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), alphabulnusene, 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 Asp228B. 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.
authors.affiliation: Doctoral Program of Biology, Faculty of Science, Brawijaya University ; Pharmacy and Food Analysis Academic "Putra Indonesia Malang", Indonesia.
authors.forename: Sentot Joko
authors.initials: SJ
authors.lastname: Raharjo
authors.forename: Fatchiyah
authors.initials: F
authors.lastname: Fatchiyah
keywords: alpha-patchouli alcohol; cyclooxgenase-1; inhibitor; the major compounds of patchouli oil; virtual screening
references.citation: Science. 2002 Apr 19;296(5567):474-5
references.pmid: 11964462
references.citation: Circulation. 2004 Oct 26;110(17):2701-7
references.pmid: 15492320
references.citation: J Pharmacol Exp Ther. 2008 Jul;326(1):51-8
references.pmid: 18375790
references.citation: J Vet Emerg Crit Care (San Antonio). 2009 Feb;19(1):3-10
references.pmid: 19691581