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Indonesian Journal of Medical Chemistry and Bioinformatics

Abstract

Hair loss is commonly found in menopausal women. Hair loss is one of the consequences of hormonal dynamics when a woman stops having menstrual cycle, which affect calcium and vitamin D level in the body. Although it is clear enough that hormonal adjustment is required, older people and another sociodemographic factor prefer herbal-based therapeutic rather than synthetic-based due to tradition and positive experience factors. This study is an in-silico study which aims to point out the possible ligand candidates that can work as Vitamin D Receptor (VDR) agonists. We perform molecular docking using Autodock version 4.2 with the criteria of Lamarckian GA. VDR (PDB ID: 1TXI) was docked with ten compounds and one native ligand, then analyzed using Autodock 4.2. Dolichosterone, Gartanin, and (-)-Matairesinol, Luteolin, 5-HETE, Sinapyl glucoside, and geraniol, in order shows smallest to bigger binding energy when simulated in the software (-9.72, -7.70, -7.20, -6.88, -5.76, -5.71 kcal/mol). Thus, we found that these compounds are potential to become VDR agonist. Further research is still required to determine each compound drug potential and maximize therapeutic concentration for medicinal purposes.

Bahasa Abstract

Rambut rontok umum ditemukan pada wanita menopause. Kerontokan rambut merupakan salah satu tanda dari perubahan hormonal ketika wanita berhenti mengalami siklus menstruasi, yang mempengaruhi kadar kalsium dan vitamin D dalam tubuh. Meskipun cukup jelas bahwa penyesuaian hormonal diperlukan, orang lanjut usia dan beberapa golongan dengan karakteristik sosiodemografis tertentu lebih terbuka dengan terapi berbasis herbal daripada berbasis sintetis dengan alasan seperti tradisi dan pengalaman positif pengguna sebelumnya. Penelitian ini merupakan penelitian in-silico yang bertujuan untuk mencari kandidat ligan potensial yang dapat bekerja sebagai agonis reseptor vitamin D (VDR). Kami melakukan molecular docking menggunakan Autodock versi 4.2 dengan kriteria Lamarckian GA. VDR (PDB ID: 1TXI) di-docking dengan sepuluh senyawa dan satu ligan asli, kemudian dianalisis menggunakan Autodock 4.2. Dolichosterone, Gartanin, dan (-)-Matairesinol, Luteolin, 5-HETE, Sinapyl glukosida, dan geraniol, secara berurutan menunjukkan energi ikat terkecil hingga lebih besar ketika disimulasikan dalam perangkat lunak (-9.72, -7.70, -7.20, -6.88, - 5,76, -5,71 kkal/mol). Dengan demikian, kami menemukan bahwa senyawa tersebut berpotensi menjadi agonis VDR. Penelitian lebih lanjut masih diperlukan untuk menentukan potensi masing-masing senyawa obat dan memaksimalkan konsentrasi terapeutik untuk tujuan pengobatan.

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