Judul: Antidepressant Activity of the Active Compounds  of Ruku-Ruku (Ocimum sanctum L.) with In Silico Inhibition of Serotonin  Transporter
Abstrak: Delesi serotonin menjadi salah satu faktor utama penyebab depresi. Antidepresan berkembang pada target situs penting seperti pompa reuptake yaitu selective serotonin reuptake inhibitors (SSRIs) yang menginhibisi human serotonin transporter (hSERT). SSRI menjadi obat lini utama yang digunakan karena kerjanya selektif pada peningkatan serotonin dan efek yang ringan. Ruku-ruku memiliki metabolit sekunder yang berpotensi antidepresan. Penelitian ini bertujuan mengidentifikasi dan menganalisis interaksi senyawa aktif tanaman ruku-ruku yang dapat menginhibisi hSERT secara in silico. Tahap awal dilakukan skrining 60 ligan uji menggunakan PyRx dan prediksi bioavailabilitas, toksisitas, serta farmakokinetik menggunakan pkCSM dan AdmetSAR 1.0. Penambatan molekuler dilakukan dengan Autodock Vina 1.5.6. Hasil diperoleh 6 ligan yang berpotensi menginhibisi hSERT. Semua ligan tersebut berinteraksi dengan sekurangnya 6 residu penting yang terkonservasi pada tiga subsitus di situs pusat (S1) hSERT. Interaksi polar pada subsitus A, serta interaksi nonpolar pada subsitus B dan C. Ursolic acid memiliki ΔGbind paling negatif yaitu -10,7 kkal/mol dan Ki 0,014 µM, serta dapat menembus sawar-darah otak sehingga dapat bekerja pada target sistem saraf pusat., Serotonin deficiency is one of the major causes of depression. Antidepressant development at specific sites such as reuptake pumps, namely selective serotonin reuptake inhibitors (SSRIs) that act by inhibiting the human serotonin transporter (hSERT). SSRIs are the main drugs that used because their selective and mild effects on elevated serotonin levels. Ruku-ruku are known contain secondary metabolites that have antidepressant properties. The study was conducted with the purpose of identifying and analyzing the interactions of active compounds in the ruku-ruku plant that might inhibit hSERT. First step was screening of 60 ligands using PyRx and prediction of bioavailability, toxicity, and pharmacokinetics the use of pkCSM and AdmetSAR 1.0. Molecular docking was done with Autodock Vina 1.5.6. The results identified 6 ligands that could inhibit hSERT. All these ligands interact at six important conserved residues at three subsites at the central site (S1) of hSERT. Polar interactions at subsite A, as well as nonpolar interactions at subsites B and C. Ursolic acid has the most negative ΔG which is -10,7 kkal/mol and Ki value of 0,014 µM. This ligan can penetrate the blood-brain barrier so that it can work on the target of the central nervous system.
Keyword: antidepressants, depression, hSERT, molecular docking, ruku-ruku

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: Penentuan Nilai Eigen dan Vektor Eigen dari Matriks Tridiagonal 2-Toeplitz dengan Pendekatan Polinomial Chebyshev
Abstrak: The eigenvalues and eigenvectors of a matrix can be determined by finding its characteristic polynomials. The characteristic polynomials of a tridiagonal 2-Toeplitz matrix is shown to be closely connected to polynomials which satisfy the Chebyshev recurrence relationship. If the order of the matrix is odd, then the eigenvalues are found explicitly in terms of the Chebyshev zeros and the eigenvectors are found in terms of the polynomials satisfying the recurrence relationship. For even ordered matrices, the situation is more complicated. The problem in these cases is that although the Chebyshev recurrence formula is still applied, its initial values are not generating Chebyshev polynomials
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