Trends in Bioinformatics1994-79412077-2254Asian Network for Scientific Information10.3923/tb.2020.18.26In silico and in vitro: Alpha-bulnesene Fraction from Patchouli Oil as Prostaglandin H2 Synthase Inhibitor Selective]]>Joko RaharjoSentot KikuchiTakheshi FatchiyahFatchiyah 12020131Background and Objective: Alpha-bulnesene is one of the main components of patchouli oil, but only a few pieces of information are available that only prove its in vitro analysis. Its activity can be determined by in vitro/in silico analysis and their relationship. The aim of the study to understand the function of in silico and in vitro: Alpha-bulnesene (CID94275) from patchouli oil as prostaglandin H2 synthase (PGHS-1/PGHS-2) inhibitor selective, the element was assessed by means IC50, binding energy calculation and PGHS-1/PGHS-2 selectivity. Materials and Methods: The alpha-bulnesene fraction of patchouli oil was isolated using fractional vacuum distillation patchouli oil by PiloDist-104. The analysis of alpha-bulnesene fraction was done using GC-MS, IR spectrometry and NMR-spectrometry. The fraction was calculated by IC50 PGHS-1/PGHS-2 value through spectrophotometric test PGHS-ovine 760700. The binding energy of (with GBMV model solvent) of alpha-bulnesene with PGHS-1 and PGHS-2 was done using the molecular docking tools by Hex 8.0 and the interactions were further visualized by Discovery Studio Client 3.5 software. Results: The analysis of 8th-fractions proved the existence of the alpha-bulnesene. The fraction of alpha-bulnesene from patchouli oil was found at 82.12% (8th-fractions). IC50 of alpha-bulnesene fraction from PGHS-1 was found at 23.28μM and PGHS-2 was at 59.52 μM. The score of binding energy obtained from the calculation (with GBMV model solvent) of alpha-bulnesene showed result of PGHS-1 =-77.58 kcal Mol1; PGHS-2 =-59.59 kcal Mol1. Conclusion: An alpha-bulnesene fraction from patchouli oil has a ratio of IC50 and binding energy that was potentially used as PGHS-1 inhibitor selective.]]>Pawestri, A.M. and N. Fitri, 2019Aspergillus niger on fermentation process in increasing the quality of patchouli oil.]]>191525Tsai, Y.C., H.C. Hsu, W.C. Yang, W.J. Tsai, C.C. Chen and T. Watanabe,2006Pogostemon cablin.]]>78711Wang, D. and R.N. Dubois,200655115122Demirayak, S., R. Beis, A.C. Karaburun, I. Kayagil, Z. Incesu and U. Ucucu,200621113118Antman, E.M., D. DeMets and J. Loscalzo,2005112759770Sandoo, A.,20102010Perrone, M.G., A. Scilimati, L. Simone and P. Vitale,20101737693805Blobaum, A.L. and L.J. Marnett,20075014251441Moth, C.W., J.J. Prusakiewicz, L.J. Marnett and T.P. Lybrand,20054836133620Dubois, R.N., S.B. Abramson, L. Crofford, R.A. Gupta, L.S. Simon, L.B.V.D. Putte and P.E. Lipsky,19981210631073Kartasasmita, R.E., R. Herowati, N. Harmastuti and T. Gusdinar,20099297302Alberto, M.R., I.C. Zampini and M.I. Isla,2009Asteraceae species from the Argentine Puna.]]>42787790Limongelli, V., M. Bonomi, L. Marinelli, F.L. Gervasio, A. Cavalli, E. Novellino and M. Parrinello,201010754115416Haider, M.,20102010Haider, M.K., H.O. Bertrand and R.E. Hubbard,20115110921105Campanera, J.M. and R. Pouplana,201010-35) aggregation.]]>1527302748Uciechowska, U., J. Schemies, M. Scharfe, M. Lawson, K. Wichapong, M. Jung and W. Sippl,2012+ dependent histone deacetylase Sirt2.]]>3167173Chen, Y., Y. Wu, Y. Xu, J.F. Zhang, X.Q. Song, G.P. Zhu and X.W. Hu,2014Pogostemon cablin.]]>24626634Tsai, Y.C., H.C. Hsu, W.C. Yang, W.J. Tsai, C.C. Chen and T. Watanabe,2006Pogostemon cablin.]]>78711Raharjo, S.J. and F. Fatchiyah,2013Pogostemon herba for COX-1 inhibition.]]>9321324Raharjo, S.J., C. Mahdi, N. Nurdiana, T. Kikuchi and F. Fatchiyah,2017In vitro and in-silico: Selectivities of seychellene compound as candidate cyclooxygenase isoenzyme inhibitor on pre-osteoblast cells.]]>13210Raharjo, S.J., C. Mahdi, N. Nurdiana, T. Kikuchi and F. Fatchiyah,20142014Raharjo, S.J.,20192019Swamy, M.K. and U.R. Sinniah,2015Pogostemon cablin Benth.: An aromatic medicinal plant of industrial importance.]]>2085218547Silverstein, R.M., F.X. Webster and D.J. Kiemle,20057th Edn.,Pages: 502Pages: 502Mongan, J., C. Simmerling, J.A. McCammon, D.A. Case and A. Onufriev,20103156169Cer, R.Z., U. Mudunuri, R. Stephens and F.J. Lebeda,201450-to-Ki: A web-based tool for converting IC50 to Ki values for inhibitors of enzyme activity and ligand binding.]]>37441445