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Studi Penambatan Molekuler Senyawa Bioaktif Biji Habbatussauda (Nigella sativa) terhadap ERα sebagai Alternatif Pengobatan Kanker Payudara dalam Upaya Pemberian Data Ilmiah Thibbun Nabawi Vega Mylanda; Norman Emil Ramadhan; Rafiqah Nur Viviani
Berkala Ilmiah Mahasiswa Farmasi Indonesia Vol 8 No 1 (2021): Berkala Ilmiah Mahasiswa Farmasi Indonesia (BIMFI)
Publisher : Ikatan Senat Mahasiswa Farmasi Seluruh Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.48177/bimfi.v8i1.44


Introduction: Estrogen receptor (ERα) is one of the main receptor targets of breast cancer treatment, so ERα inhibitors are one of the most potential drugs in the treatment of breast cancer. Searches for ERα inhibitory molecules can be found in compounds from traditional plants, such as Black Seed (Nigella sativa). Black Seed has been described by Thibbun Nabawi as a plant that can treat all diseases, but there is still no research that explains the compounds in Black Seed as an ERα inhibitor. Black Seed is known to contain several compounds that have pharmacological activities, such as antioxidants and anticancer. This study aims to determine the potential and interactions of natural compounds in Black Seed as a new treatment for breast cancer with ERα targets. Methods: This research uses molecular docking method with AutoDock 4.2 software with Lamarckian Genetic Algorithm (LGA) search method. Molecular docking is known as a fast and cost-effective research method. Results: The results of this study shows that the stigmasterol compound in Black Seed has the potential as an ERα inhibitor with an ΔG value of -10.14 kcal/mol and Ki 36.99 nM. Conclusions: This study shows that stigmasterol is a potential candidate as a new ERα inhibitor. In addition, this study obtained several amino acid residues that were thought to be important in ERα inhibitory activity, Leu346, Glu353, Leu387, and Arg394, as well as providing scientific evidence that the chemical compounds in Nigella sativa have potential as breast cancer drugs.
Studi Penambatan Molekuler dan Prediksi ADMET Senyawa Bioaktif Beberapa Jamu Indonesia terhadap SARS-CoV-2 Main Protease (Mpro) Sheniez Adhitya Yasin; Alya Azzahra; Norman Emil Ramadhan; Vega Mylanda
Berkala Ilmiah Mahasiswa Farmasi Indonesia Vol 7 No 2 (2020): Berkala Ilmiah Mahasiswa Farmasi Indonesia (BIMFI)
Publisher : Ikatan Senat Mahasiswa Farmasi Seluruh Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.48177/bimfi.v7i2.45


The novel coronavirus SARS-CoV-2 continues causing viral respiratory illness, known as Coronavirus Disease-2019 (COVID-19). COVID-19 is considered as the biggest global pandemic disease in 2020 and its antiviral therapies are still lacking worldwide. Current studies are still trying to find potential therapies of the disease, including from natural compounds. Therefore, it is important to acknowledge what the most effective herbs’ compounds can be used against the virus. Jamu is traditional medicine from herbs in Indonesia that possesses some medicinal properties. This research was done to find and explore the potential of Indonesian jamus as novel COVID-19 treatment. 283 bioactive compounds from Indonesian jamus were screened with ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) predictions and Lipinski’s Rule of Five parameters using ProTox-II and SwissADME. The 12 screened compounds then continued to be tested through molecular docking against SARS-CoV-2 Main Protease (Mpro) using AutoDock Vina. The result of our study showed that Curcuminol D has the lowest binding free energy of -6.9 kcal/mol and Ki (inhibition constant) of 2.99 µM compared to the other screened compounds. However, none of the screened compounds has lower binding free energy than the positive controls’, which valued -8.2 kcal/mol (Lopinavir) and -7.8 kcal/mol (Ritonavir). Despite their unfulfilled parameters, the other 271 compounds might have higher potential than the standard drugs. Therefore, the finding in the present study can be used as a starting point in the drug discovery process from natural compounds for treating COVID-19.