Judul: Analisis In Silico Potensi Antidepresan Senyawa Aktif Kemangi  (Ocimum basilicum L.) melalui Inhibisi Monoamin Oksidase A (MAOA)
Abstrak: Depresi merupakan kondisi gangguan emosi yang secara klinis disebabkan oleh defisiensi neurotransmiter monoamin (serotonin, noreprinefrin dan dopamin). Monoamin oksidase A (MAOA) berperan sebagai regulator utama homeostasis ketiga neurotransmiter tersebut. Kemangi mengandung senyawa flavonoid dan minyak atsiri yang berpotensi sebagai inhibitor MAOA. Penelitian ini bertujuan mengidentifikasi senyawa aktif kemangi yang memiliki potensi terbaik sebagai antidepresan melalui inhibisi MAOA berdasarkan nilai energi bebas ikatan (∆G), konstanta disosiasi (Kd), interaksi ligan-reseptor dan bioavailabilitas. Penelitian dilakukan secara in silico melalui metode penambatan molekuler menggunakan aplikasi YASARA Structure. Hasil penelitian menunjukkan bahwa terdapat 11 senyawa aktif kemangi yang berpotensi sebagai inhibitor MAOA dengan nilai ∆G lebih rendah dibandingkan moclobemide (obat komersil) yaitu naringenin, kaempferol, apigenin, genkwanin, quercetin, zingiberene, beta-bisabolene, alpha-farnesene, beta-sesquiphellandrene, nepetodin A dan hesperitin. Naringenin merupakan senyawa aktif kemangi yang memiliki potensi inhibisi MAOA terbaik dengan nilai ∆G sebesar -9.325 Kkal/mol dan Kd 0.146 μM., Depression is an emotional disorder condition that is clinically caused by a deficiency of monoamine neurotransmitters (serotonin, norepinephrine, and dopamine). Monoamine oxidase A (MAOA) acts as a major regulator of the homeostasis of these three neurotransmitters. Basil contains flavonoid and essential oil compounds that have the potential as MAOA inhibitors. This study aims to identify the active compound of basil which has the best potential as an antidepressant through MAOA inhibition based on the value of free energy of binding (∆G), dissociation constant (Kd), ligand-receptor interaction and bioavailability. The research was conducted in silico through the molecular docking method using the YASARA Structure application. The results showed that there were 11 active compounds of basil that had the potential as MAOA inhibitor with ∆G value lower than moclobemide (commercial drug), there were naringenin, kaempferol, apigenin, genkwanin, quercetin, zingiberene, beta bisabolene, alpha-farnesene, beta-sesquiphellandrene, nepetodin A dan hesperitin. Naringenin is the active compound of basil which has the best MAOA inhibition potential with a free energy of binding value of -9.325 Kcal/mol and Kd 0.146 M.
Keyword: Depresi, Kemangi, Monoamin Oksidase A, Penambatan molekuler

Judul: In Silico Study of Interaction of Nutmeg Compounds (Myristica fragrans) with Monoamine Oxidase-A Enzymes as Antidepressants
Abstrak: Depresi disebabkan oleh meningkatnya aktivitas enzim monoamina oksidase-A (MAO-A). Beberapa obat antidepresan menghambat kerja enzim tersebut tetapi menimbulkan berbagai efek merugikan bagi tubuh. Pala (Myristica fragrans) memiliki senyawa berpotensi sebagai antidepresan, yaitu miristisin. Namun, aktivitas senyawa selain miristisin berdasarkan interaksinya dengan enzim MAO-A belum pernah dilaporkan. Interaksi senyawa pala dengan MAO-A dapat diketahui melalui pendekatan in silico. Metode ini membantu membuat putusan dan simulasi secara virtual dalam pengembangan obat. Dalam kajian ini, ditelusur interaksi antara ligan yang berasal dari senyawa pala dan reseptor MAO-A serta nilai energi ikat dan keserupaan situs ikat dalam pemilihan struktur ligan yang paling efektif untuk menghambat MAO-A. Berdasarkan hasil penambatan molekul, diperoleh dua ligan uji yang paling efektif sebagai inhibitor enzim MAO-A, yaitu maselignan (33) dengan energi ikat bebas ‒8,66 kkal/mol, Ki 0,4449 μM, dan %BSS 100% serta 2-(4-alil-2-metoksifenoksi)-1-(4-hidroksi-3-metoksifenil)-1-propanol (40) dengan energi ikat bebas ‒8,32 kkal/mol, Ki 0,7901 μM, dan %BSS 100%., Depression is caused by increased activity of the monoamine oxidase-A (MAO-A). Some antidepressant drugs inhibit the mechanism of MAO-A, but they give various side effects to the body. Nutmeg (Myristica fragrans) is an alternative natural ingredient containing an antidepressant, namely myristicin. However, the activity of compounds other than myristicin based on their interactions with MAO A hasn’t been reported. The interaction of nutmeg compounds with MAO-A can be determined using an in-silico approach. The method helps in decision-making and virtual simulation in drug development. This study aims to determine the interaction between ligands in nutmeg compounds and MAO-A receptors and to determine the binding energy and binding site similarity in selecting the most effective ligand structure to inhibit MAO-A. Molecular docking gives two most effective test ligands potentially as MAO-A inhibitors, namely macelignan (33) with free binding energy ‒8.66 kcal/mol, Ki 0.4449 μM, and %BSS 100% and 2-(4-allyl-2-methoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)-1-propanol (40) with free binding energy ‒8.32 kcal/mol, Ki 0.7901 μM, and %BSS 100%.
Keyword: antidepressant, depression, molecular docking, MAO-A, nutmeg

Judul: Hamiltonian formulation for linear waves motion in two layers fluid
Abstrak: The surface wave could be considered as a wave that separates two fluids, namely water and air. Based on this assumption, it is introduced the interfacial wave, a wave between two layers of fluid with different density. The formulation of interfacial waves motion begins with deriving the base equation of irrotational ideal fluid. Furthermore, according to irrotational fluid assumption, the base equation can be stated in velocity potential. In this derivation, the fluids domain is assumed to be restricted by rigid lid boundary conditions, both at the upper and lower limit. Therefore, the interfacial waves motion can be explained in a hamiltonian formulation. In the hamiltonian formulation, total energy is defined as the sum of kinetic and potential energy. The hamiltonian system is obtained from reduction of kinetic energy by using the Dirichlet Neumann Operator. The resulted kinetic energy equation is nonlinear. Therefore, this form is linearized by first part of the Taylor expansion. This linearization gives a dispersion relation of linear wave. Based on this dispersion relation, the phase speed of the linear wave depends on the density ratio of the two layers fluid.
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