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All Journal Indonesian Journal of Medical Chemistry and Bioinformatics
Sugito, Syailendra Karuna
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Chemistry Computer Science & IT

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Molecular docking of Vitamin D3 Receptor (VDR) with potential herbal substance as ligand to prevent excessive hair loss in menopausal women Parawangsa, Aditya; Sugito, Syailendra Karuna; Ayu Ananda Latifa, Ariestiana; Dinda Safira, Nadya; Ayuthaya, Shafa; Rahmalia Az Zahra, Raissa
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 1, No. 1
Publisher : UI Scholars Hub

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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.
Virtual Screening on Indonesian Herbal Compounds as SARS-CoV-2 Spike (S2) Glycoprotein Inhibitors: Pharmacophore Modelling & Molecular Docking Approaches Sugito, Syailendra Karuna; Cristina, Artha Uli; Harimurti, Putri Saskia; Cendani, Gabriella Regita; Insani, Fauzi Azhar; Erlina, Linda; Paramita, Rafika Indah; Fadilah, Fadilah
Indonesian Journal of Medical Chemistry and Bioinformatics Vol. 1, No. 2
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Background: There are still no specific treatments for coronavirus disease (COVID-19) until present days. Several studies have been conducted to determine whether herbal medicine can be an option to be used as a definitive medicine for COVID-19. S2 subunit of spike protein which is responsible for SARS-CoV-2 entry to the host cell, is a potential drug target to inhibit the viral infection. In this study, we aimed to find some compounds from the HerbalDB database that have potential as SARS-CoV-2 spike (S2) glycoprotein inhibitor. Methods: The 6LXT protein was used as the target protein. The procedure in this study consisted of these following steps: protein and ligand preparation, pharmacophore modelling and compound screening, molecular docking, ADME, and toxicity analysis. The docking of hit compounds to the target protein were compared to arbidol and quercetin as positive controls. Results: Four hit compounds were screened from HerbalDB compounds. Two of them, octopamine and L-noradrenaline, showed lower binding energies (respectively, -5.19 and -4.98 kcal/mol) than positive controls whereas the other two compounds, mimosine and L-theanine, showed higher binding energies (respectively, -3.99 and -3.62 kcal/mol) compared to positive controls. Mimosine, L-noradrenaline, octopamine, and L-theanine had toxicity classes of IV, II, IV, and IV, respectively. Conclusion: Octopamine shows the best potential as SARS-CoV-2 spike (S2) glycoprotein inhibitor. However, this compound also poses several toxicity risks and therefore, needs a more elaborate considera-tion upon using. There are still no specific treatments for coronavirus disease (COVID-19) until present days. Several studies have been conducted to determine whether herbal medicine can be an option to be used as a definitive medicine for COVID-19. S2 subunit of spike protein which is responsible for SARS-CoV-2 entry to the host cell, is a potential drug target to inhibit the viral infection. In this study, we aimed to find some compounds from the HerbalDB database that have potential as SARS-CoV-2 spike (S2) glycoprotein inhibitor.
Co-Authors Ayu Ananda Latifa, Ariestiana Ayuthaya, Shafa Cendani, Gabriella Regita Cristina, Artha Uli Dinda Safira, Nadya Erlina, Linda Fadilah Fadilah, Fadilah Harimurti, Putri Saskia Insani, Fauzi Azhar Paramita, Rafika Indah Parawangsa, Aditya Rahmalia Az Zahra, Raissa