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.

Molecular Dynamic Screening Sesquiterpenoid Pogostemon Herba as Suggested Cyclooxygenase Inhibitor

“…This is according to the illustration interaction active site that the electrostatic interaction COX-1_CID56928117 complexes come about hydrogen bond donor, whereas COX-2_CID56928117 complexes occurs hydrogen bond acceptor interaction. It is also influenced by van der Waals interactions and covalent bond, according to the explanation of the equation (3). Similarly, the binding energy calculation COX-1_CID94275 complexes more than COX-2_CID94275 complexes, but the binding energy calculation of COX-2_CID107152 complexes more than COX-1_CID107152 complexes, and the binding energy calculation of COX-1_CID519743 complexes similarity with COX-2_CID519743 complexes.…”

“…All sesquiterpenoid compound have not much explored of in-vivo, in-vitro, and in-silico analysis, especially COX inhibitory activity. In-silico analysis (QSAR) showed the all sesquiterpenoid compound have candidates as enzyme inhibitors, protein kinase inhibitors and inhibitors of nuclear receptors by molinspiration analysis (3). In silico analysis of alpha-patchouli alcohol isomers showed that alpha-Patchouli alcohol compounds (CID442384, CID6432585, CID3080622, CID10955174, and CID56928117) was suggested as a candidate for a selective COX-1 inhibitor and CID521903 as nonselective COX-1 / COX-2 (4).…”

“…We have assessed the benefit of a virtual screening of alpha-patchouli alcohol isomer as inhibitors of only cyclooxygenase-1 (COX-1) and the also as predicted inhibitor cyclooxygenase (COX-1/ COX-2) isoenzymes. The analysis energy was use energy of hydrogen bond interaction by LeadIT2 Bisolve software [3,19,20]. LeadIT Biosolve software was also equipped with a predictive scoring free energy binding between the ligands and receptor.…”

Molecular Dynamic Screening Sesquiterpenoid Pogostemon Herba as Suggested Cyclooxygenase Inhibitor

“…All sesquiterpenoid compound have not much explored of in-vivo, in-vitro, and in-silico analysis, especially COX inhibitory activity. In-silico analysis (QSAR) showed the all sesquiterpenoid compound have candidates as enzyme inhibitors, protein kinase inhibitors and inhibitors of nuclear receptors by molinspiration analysis (3). In silico analysis of alpha-patchouli alcohol isomers showed that alpha-Patchouli alcohol compounds (CID442384, CID6432585, CID3080622, CID10955174, and CID56928117) was suggested as a candidate for a selective COX-1 inhibitor and CID521903 as nonselective COX-1 / COX-2 (4).…”

“…We have assessed the benefit of a virtual screening of alpha-patchouli alcohol isomer as inhibitors of only cyclooxygenase-1 (COX-1) and the also as predicted inhibitor cyclooxygenase (COX-1/COX-2) isoenzymes. The analysis energy was use energy of hydrogen bond interaction by LeadIT2 Bisolve software (3, 19, 20). LeadIT Biosolve software was also equipped with a predictive scoring free energy binding between the ligands and receptor.…”