Judul: In Silico Inhibition of Acetyl-CoA carboxylase by the Active Compounds of Gambir Sap Plant  (Uncaria gambir Roxb.)
Abstrak: Peningkatan berat badan yang tidak terkontrol dapat mengarah kepada penyakit obesitas. Asetil-KoA karboksilase berperan dalam sintesis asam lemak secara de novo sehingga menjadi salah satu protein target untuk mengurangi akumulasi lemak berlebih. Penelitian ini bertujuan mengidentifikasi senyawa aktif yang terdapat pada getah tanaman gambir menggunakan LC-MS/MS QTOF dan memprediksi kemampuannya sebagai inhibitor asetil-KoA karboksilase. Analisis senyawa aktif getah tanaman gambir dilakukan menggunakan LC-MS/MS QTOF dan prediksi kemampuannya sebagai inhibitor asetil-KoA karboksilase dilakukan secara in silico. Sebanyak 15 senyawa aktif berhasil diidentifikasi. Penapisan secara in silico: penambatan molekuler, bioavailabilitas dan toksisitas menghasilkan 5 senyawa potensial sebagai inhibitor asetil-KoA kabroksilase. Simpulan penelitian ini yaitu senyawa 3-[(2E)-2-(2-Hydroxy-5-nitrobenzylidene)hydrazino]-6-methyl-1,2,4-triazin-5-ol direkomendasikan sebagai inhibitor asetil-KoA karboksilase dengan farmakokinetik terbaik. Senyawa D-(+)-catechin dan (+)-epicatechin adalah senyawa mayor pada gambir yang memiliki potensi untuk menginhibisi aktivitas asetil-KoA karboksilase., Uncontrolled weight gain can lead to obesity. The acetyl-CoA carboxylase played a role in the de novo synthesis of fatty acids, so it became one of the target proteins to reduce excess fat accumulation. This study aimed to identify the active compounds of the gambir sap plant using LC-MS/MS QTOF and predicted their ability to inhibit acetyl-CoA carboxylase activity. The active compounds were analyzed using LC-MS/MS QTOF, and prediction of their ability as inhibitors of the acetyl-CoA carboxylase was carried out in silico. A total of 15 active compounds were successfully identified using LC-MS/MS QTOF. In silico screening: molecular docking, bioavailability and toxicity test resulted 5 potential compounds as inhibitor of acetyl-CoA carboxylase. This research concluded that the compound 3-[(2E)-2-(2-Hydroxy-5-nitrobenzylidene)hydrazino]-6-methyl-1,2,4-triazine-5-ol was recommended as a potential inhibitor of acetyl-CoA carboxylase with its good pharmacokinetics. D-(+)-catechin and (+)-epicatechin were both major compounds discovered in the gambir sap plant, which showed their potential as inhibitors of the acetyl-CoA carboxylase.
Keyword: asetil-KoA karboksilase, inhibitor, in silico, Uncaria gambir Roxb.

Judul: Molecular Docking of Javanese Long Pepper (Piper retrofractum) Active Compound as Acetyl-CoA Carboxylase Inhibitor
Abstrak: Peningkatan lipogenesis de novo secara kronis perlu dihambat karena dikaitkan dengan berbagai penyakit dan gangguan. Asetil-KoA karboksilase (ACC) merupakan enzim penentu laju dalam lintasan tersebut. Senyawa aktif dalam cabai jawa terbukti mampu menurunkan aktivitas enzim ACC. Penelitian ini bertujuan mengidentifikasi senyawa aktif cabai jawa yang dapat menghambat asetil-KoA karboksilase melalui studi penambatan molekuler serta menganalisis interaksi molekuler yang terbentuk. Senyawa aktif cabai jawa diseleksi melalui penapisan virtual menggunakan perangkat lunak YASARA Structure, prediksi kemiripan dengan obat, serta prediksi farmakokinetik dan toksisitas. Sejumlah empat senyawa aktif dalam cabai jawa lolos pada semua tahap penyaringan sehingga berpotensi menghambat ACC. Potensi terbaik ditunjukkan oleh ligan uji N-sinamoilpiperidin. N-sinamoilpiperidin memiliki nilai ΔG yang paling negatif (-7,930 kkal mol-1) dan nilai Kd yang paling kecil (1,538979 μM) di antara empat ligan yang lolos. Interaksi N-sinamoilpiperidin dengan reseptor juga paling serupa dengan ligan alami dengan 11 residu memiliki tipe interaksi sama dan 2 di antaranya merupakan residu penting., Chronic increases in de novo lipogenesis should be inhibited because they have been associated with a wide variety of diseases and disorders. Acetyl-CoA carboxylase (ACC) is the rate-limiting enzyme in this pathway. The active compounds in javanese long pepper have been shown to reduce the activity of ACC. This research aims to identify the active compounds of javanese long pepper that can inhibit acetyl-CoA carboxylase through a molecular docking study and analyze the molecular interactions formed. The active compounds of javanese long pepper were selected through virtual screening using YASARA Structure software, prediction of drug-likeness, pharmacokinetics, and toxicity. Four active chemicals of javanese long pepper passed all levels of screening, showing that they have the potential to inhibit ACC. The best potency was shown by N-cinamoylpiperidine. N-cinnamoylpiperidine had the most negative ΔG value (-7,930 kcal mol-1) and the lowest Kd value (1,538979 M) among the four screened ligands. N-cinnamoylpiperidine interaction with the receptor was also most similar to the native ligand with 11 residues exhibiting the same type of interaction and two of them are important residues.
Keyword: acetyl-CoA carboxylase, javanese long pepper, molecular docking

Judul: Thermal Characteristics and Dynamics of Tropical Cyclone over Western North Pacific Ocean: A Case Study of Typhoon Songda (Chedeng) 2011
Abstrak: The frequent occasion of Tropical Cyclone (TC) over Western North Pacific (WNP) Ocean lies from 10˚N to 26˚N and 121˚E to 170˚E. Sources of TC development come from warm ocean temperature where latent heat is released during condensation processes and subsequently concentrated in the boundary layer. Relative humidity at 850-700 hPa is responsible to produce the most intense storm. Meanwhile, weak vertical wind shear between 850-200 hPa is one of the dynamical factors that lead to the development of TC. Pressure level of 850-200 hPa is chosen to minimize the thermodynamic effect in the lower troposphere. Typhoon Songda (Chedeng in the Philippines) or TSC lasted from May 18th to 30th, 2011 and strengthened into powerful Super Typhoon stage between May 24th and 27th. Long curving track and the exhibition of all sequences of TC life cycle, TSC is then considered as an ideal case of TC. The objective of the study with case of TSC is to investigate the role of thermal characteristics and dynamics on TC intensity. The research is carried out by using Advanced Research of Weather Research and Forecasting model (WRF ARW model) version 3.3. Two domains are employed in the model. The first domain situate from 02˚N to 40˚N and 118˚E to 149˚E and cover spatial resolution () of 33.1 km. The second domain situate from 09˚N to 27˚N and 119˚E to 132˚E with of 11 km. Timestep of the model () is 120 seconds. The model is supported by the following physical parameterization, i.e., Yonsei University Scheme (YSU) in the boundary layer, Kain-Fritsch scheme (KF) in the cumulus, and WRF Single-Moment 3-class scheme in the microphysics. Initial meteorological condition prior to the formation of the cyclone is generated using WRF ARW standard-release model. Sensitivity of the model output is obtained from a selected single-parameter change scenarios, namely, 10 % to 20 % decrease and increase of wind shear initial data at 850-200 hPa, and by 10 % to 20 % decrease of relative humidity initial data at 850-700 hPa. The result showed that the negative correlations between wind shear and intensity are found in wind shear scenarios. Wind shears of 10 ms-1 which lead to strengthening of the wind intensity in the early period of Typhoon development are found in wind shear scenarios. The effect of wind shear changes on wind intensity is statistically significant in the 20 % wind shear scenarios. During mature stage, weak wind intensity occurred when wind shear increase as given in the WRF standard-release and the 20 % decreasing scenario. Different situation is found in the 20 % increasing scenario where wind shear tend to weak and lead to strong wind intensity at this stage. Meanwhile, the reduction of moisture supply at 850-700 hPa resulting from 20 % decreasing relative humidity play a major role in the weakening of wind intensity and reduces mechanical energy of the cycle process as much as 300 J kg-1.
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