Judul: Molecular Docking of Black Cumin Active Compound to Inhibits Cholinesterase Enzyme in the Development of Alzheimer’s Therapy
Abstrak: Asetilkolinesterase (AChE) dan Butirilkolinesterase (BChE) merupakan dua jenis enzim kolinesterase yang berperan dalam penurunan kadar asetilkolin sebagai gejala khas penyakit alzheimer. Jintan hitam memiliki beragam senyawa aktif yang berpotensi menghambat aktivitas kedua enzim. Penelitian ini bertujuan menganalisis interaksi beberapa senyawa aktif penting dari jintan hitam dalam menghambat aktivitas kedua enzim. Senyawa uji terbaik dipilih berdasar analisis sifat kemiripan obat yang memenuhi kriteria dalam bioavailabilitas, toksisitas dan aspek farmakokinetik sebagai obat. Analisis penambatan molekul dilakukan dengan perangkat lunak komputer PyRx Virtual Screening dan YASARA Structure. Hasil penelitian menunjukkan 7 dari 25 senyawa uji diduga memiliki aktivitas penghambatan pada enzim AChE dan BChE. Senyawa nigelicin berpotensi sebagai inhibitor terbaik AChE (ΔG -7,74 kcal/mol; %BSS 69,23%). Senyawa nigelidin berpotensi sebagai inhibitor terbaik BChE (ΔG -6,73 kcal/mol; %BSS 33,33%). Ikatan inhibitor dan enzim pada keduanya didominasi interaksi hidrofobik dengan cincin aromatik berjajar. Kedua senyawa tergolong kelompok alkaloid jintan hitam yang berpotensi dikembangkan sebagai herbal terapi alzheimer., Acetylcholinesterase (AChE) and Butyrylcholinesterase (BChE) are two types of cholinesterase enzyme that plays important role in reducing acetylcholine as a symptom of alzheimer. Black cumin has a variety of active compounds and the potential to inhibit the activity of both enzymes. This study aims to analyze interaction of some crucial active compounds of black cumin in inhibiting AChE and BChE enzymes. Active compounds selected through drugs-likeness analysis that in compliance with bioavailability, toxicity and pharmacocinetics aspect. Docking simulation doing by the Pyrx Virtual Screening software and the YASARA Structure software. As a result, 7 of the 25 analyze compounds have the potential to inhibit activity of both enzymes. Nigelicin is the best compound that inhibits AChE (ΔG -7,74 kcal/mol; %BSS 69,23%). Nigelidin is the best compound that inhibits BChE (ΔG -6.73 kcal/mol; %BSS 33,33%). Both inhibitor and enzyme complex dominated by hydrophobic with lined aromatic structure. Both compounds are classified as alkaloid of black cumin that potential as alzheimer’s therapy.
Keyword: alzheimer’s disease, acetylcholinesterase, butyrylcholinesterase, black cumin, molecular docking

Judul: Analysis Potency of Red Betel Active Compund as an Inhibitor of Acetylcholinesterase Enzyme Through In Silico
Abstrak: Alzheimer merupakan penyakit yang menyebabkan terjadinya penurunan fungsi kognitif dan merupakan penyebab kematian ketujuh terbesar di dunia. Inhibitor enzim asetilkolinesterase (AChE) merupakan pengobatan alzheimer yang paling banyak berkembang hingga saat ini, namun pengonsumsiannya masih memberikan banyak efek samping. Sirih merah, tanaman yang telah banyak digunakan dalam pengobatan herbal mengandung banyak senyawa aktif yang diharapkan dapat berpotensi sebagai inhibitor AChE. Penelitian ini bertujuan menemukan senyawa aktif sirih merah yang berpotensi dalam menginhibisi enzim AChE secara in silico menggunakan teknik penambatan molekuler. Potensi inhibisi terbaik dimiliki oleh copaene, auron, dan 1,1’-(6,6’-Dihydroxy-5,5’-dimethoxy3,3’-biphenyldiyl)di(1-propanone) dengan nilai ΔG dan Ki berturut-turut sebesar - 7,738; -7,658; dan -5,348 kkal/mol serta Ki 2,045; 2,498; dan 118,9 µM. Ketiga ligan tersebut juga berinteraksi dengan sisi aktif CAS (Catalytic Active Site) atau PAS (Peripheral Aromatic Site) yang berperan penting dalam penghambatan enzim AChE untuk terapi antialzheimer., Alzheimer is a disease that causes the decline of cognitive function and considered as the seventh biggest cause of death in the world. Acetylcholinesterase (AChE) enzyme inhibitors are the most established treatment for alzheimer until now despite its possible side effects. Red betel, a widely used plant in herbal medication, contains many active compounds which are expected to be potential for AChE inhibitors. The study aims to research the active compound of red betel that has the potential to inhibit the AChE enzyme in silico through molecular docking techniques. The finest inhibitory potentials were possessed by copaene, aurone, and 1,1’-(6,6’ -Dihydroxy- 5,5’ -dimethoxy- 3,3’ -biphenyldiyl)di(1- propanone) indicated correspondingly by the value of ΔG and Ki values -7.738; - 7,658; and -5.348 kcal/mol and Ki 2,045; 2,498; and 118,9 µM. Those three ligands also interacted with the active site CAS (Catalytic Active Site) or PAS (Peripheral Aromatic Site) that plays a fundamental role to inhibit the AChE enzyme for antialzheimer therapy.
Keyword: acetylcholinesterase, alzheimer, molecular docking, red betel

Judul: Utilization of terra/MODIS L1B data for analysis of horizontal wind profile in the troposphere
Abstrak: This study was concerned with horizontal wind derived from data collected with the Moderate-resolution Imaging Spectroradiometer (MODIS) on board the NASA’s Earth Observation System (EOS)-Terra satellite. The aim of this study is to develop a method for the estimation of horizontal wind movement in the troposphere based on Navier-Stokes equation. The method was applied to a calibrated and geolocated Terra/MODIS L1B 1 km data set. The data inputs to estimate surface temperature are retrieved from TIR (Thermal Infrared) bands 31 (10.780 μm to 11.280 μm) and 32 (11.770 μm to 12.270 μm). The obtained surface temperatures were later used to approximate geopotential height on a constant-pressure surface by using the modified Poisson equation. The main assumptions used are the hydrostatic equilibrium, ideal gas law, constant lapse rate and constant acceleration of gravity. Based on the distribution of geopotential height, the pressure gradient force is measured by the gradient of geopotential on an isobaric coordinate to present the horizontal wind profile. For certain topographic areas especially in the mountain ranges, there was a disadvantage of using pressure as a vertical coordinate which lead to inaccuracy. In spite of that, Terra/MODIS L1B data with 1 km spatial resolution can be used to estimate the horizontal wind movement in the troposphere.
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