<p>Kapang <em>Monascus </em>sp<em>. </em>secara tradisional telah digunakan dalam fermentasi beras merah (angkak) yang bermanfaat sebagai pewarna makanan, pengawet makanan maupun obat-obatan. Saat ini, beras angkak telah menjadi suplemen makanan yang terkenal karena banyaknya senyawa bioaktif yang terkandung seperti monakolin, pigmen, asam dimerumat dan lain-lain. Tujuan penelitian ini adalah untuk menemukan metabolit sekunder kapang <em>Monascus </em>sp<em>.</em> yang meliputi senyawa monakolin dengan efek antikolesterol, pigmen dengan efek antikanker pada kanker payudara serta memprediksi toksisitas senyawa melalui studi <em>in silico.</em> Senyawa uji terdiri dari 14 senyawa monakolin dan 33 pigmen <em>Monascus </em>sp. Protein HMG KoA (3-hidroksi-3-metilglutaril koenzim A) reduktase digunakan sebagai reseptor antikolesterol sementara estrogen alfa, estrogen beta, dan aromatase digunakan sebagai reseptor antikanker. Perangkat lunak AutoDock digunakan untuk menganalisis kompleks struktural reseptor dengan senyawa uji. Prediksi toksisitas dilakukan menggunakan perangkat lunak ADMET predictor dan QSAR Toolbox. Prediksi toksisitas dan hasil <em>docking</em> menunjukkan bahwa asam monakolin L menunjukkan aktivitas antikolesterol yang baik terhadap HMG KoA reduktase; pigmen monaskin menunjukkan aktivitas antikanker yang selektif terhadap reseptor estrogen beta; dan keduanya diprediksi aman. Prediksi toksisitas senyawa monakolin dan pigmen <em>Monascus </em>sp. menunjukkan terdapat 7 senyawa monakolin yaitu 3-hidroksi-3,5-dihidromonakolin L<em>, </em>asam dihidromonakolin L<em>, </em>monakolin L<em>, </em>asam monakolin J<em>, </em>monakolin J, asam monakolin L , monakolin M, dan 5 pigmen <em>Monascus</em> sp<em>. </em>yaitu ankaflavin, monaskin, monaskopiridin A, monaskopiridin B dan <em>monascuspiloin</em> yang dinyatakan tidak toksik. Tujuh pigmen <em>Monascus</em> sp<em>.</em> yang terdiri dari monankarin A, monankarin B, monankarin<em> </em>C,<em> </em>monankarin D,<em> </em>monankarin E, monankarin F,<em> </em>dan monasfluol A<em> </em>bersifat<em> </em>positif mutagen, karsinogen dan toksik terhadap reproduksi. Hasil penelitian ini berpotensi dapat diaplikasikan untuk desain dan pengembangan obat antikolesterol dan antikanker.</p><p><strong>In Silico Study of Secondary Metabolites of <em>Monascus </em>sp<em>.</em> as A Candidate for Anticholesterol and Anticancer Drugs.</strong> The fungus <em>Monascus </em>sp<em>.</em> has traditionally been used to prepare red fermented rice (angkak) as a natural food colorant, food preservative or medicinal agent. Recently, it has become a popular dietary supplement due to many of its bioactive constituents such as monacolin compounds, pigments, and dimerumic acid, etc. These functional constituents also had been deemed to be provided with various health benefits. This research aims to find secondary metabolites of monacolin compounds with antihypercholesterolemic effect, <em>Monascus</em> sp. pigment with anticancer effect on breast cancer, and predict their toxicity through in silico study. The studied compounds consist of 14 monacolin compounds and 33 <em>Monascus</em> sp. pigments. HMG CoA (3-hydroxy-3-methylglutaryl Coenzyme A) reductase protein was used as antihypercholesterolemic receptor in which estrogen alfa, estrogen beta, and aromatase were used as anticancer receptors. AutoDock docking software was used to analyze structural complexes of the receptors with studied compounds. Toxicity prediction was done using ADMET predictor and QSAR Toolbox softwares. Toxicity prediction and docking results revealed that monacolin L acid exhibits good anticholesterol activity towards HMG CoA reductase; monascin pigment exhibits selective anticancer activity towards estrogen beta receptor; and both of them were predicted to be safe. Toxicity prediction of studied compounds showed that 7 monacolin compounds which are 3-hydroxy-3,5-dihydromonakolin L, dihydromonacolin L acid, monacolin L, monacolin J acid, monacolin J, monacolin L acid, monacolin M and 5 <em>Monascus </em>sp. pigments which are ankaflavin, monascin, monascopyridine A, monascopyridine B dan monascuspiloin are not toxic. Seven Monascus sp. pigments which are monankarin A, monankarin B, monankarin C, monankarin D, monankarin E, monankarin F and monasfluol A are mutagenic, carcinogenic and also reprotoxic. The research results could be useful for the design and development of the anticholesterol and anticancer drugs.</p>
Methicillin-resistant Staphylococcus aureus (MRSA) is a major cause of nosocomial infections throughout the world and can be life-threatening as well. This study aimed to determine the antibacterial activity of Bandotan (Ageratum conyzoides L) leaves ethanolic extract against MRSA's growth. Ageratum conyzoides leaves were extracted by ethanol and screened for their phytochemical constituent. Ethanolic extracts of A. conyzoides leaves were evaluated for their potential antibacterial activity using disc diffusion assay. The minimum inhibitory concentration (MIC) value was determined using the agar dilution method. Phytochemical screening shows that the extracts contain alkaloids, flavonoids, saponins, tannins, and steroids or triterpenoids. Ageratum conyzoides leaves extract shows a 25.1 mm inhibitory zone at 12.5% extract concentration with MIC value equivalents to 4.46 x 10-6 g of gentamicin. This study concludes that A. conyzoides leaves ethanolic extracts have potential antibacterial activity against MRSA.
In 2019, the Severe Acute Respiratory Syndrome Coronavirus-2 (SARS-CoV-2) was discovered in Hubei Province, China. After one year, no drug therapy has been approved, necessitating the development of SARS-CoV-2 drugs. To screen new drug candidates from natural product databases, the in-silico method, a drug discovery process based on computer simulations, can be utilized. Flavonoid is one of the most common compounds found in nature. They are secondary metabolites compounds contains phenolic functional group that can be virtually screened by predicting antiviral activity, drug likeness prediction, pharmacokinetic prediction, toxicity prediction, and molecular docking simulation Virtual screening is used in molecular docking simulations to design drugs based on activity prediction, compound similarity with oral drugs based on similar physical properties, pharmacokinetic profiles that include absorption and distribution, toxicity, and interactions of compounds with targets. The main protease used by target receptors is an enzyme that is important in determining SARS-CoV-2 survival. The structure of SARS-CoV-2 main protease code ID PDB 5RL4, 5R7Y and 7BUY is used in molecular docking simulation. The results of virtual screening of 80 flavonoid compounds showed that there are two most potential compounds, namely naringin and rutin that have lower ∆G values than the three native ligands, predictions of toxicity and good activity and a fairly good distribution profile.
Oxytetracycline is used to treat various disorders in poultry, particularly hens. Their use, however, may be connected with unsatisfactory residual levels in food. Because the generally used method for analyzing oxytetracycline residues is expensive, unique preparation methods such as the Molecularly Imprinted Polymer (MIP) approach have been developed. MIP is one of the most successful pre-analysis preparation procedures for extracting the target analyte from the complicated matrix. The most significant aspect of creating a successful MIP is the selection of functional monomers compatible with the monomer's physicochemical properties and Oxytetracycline as a template. The PyRx and Autodock apps are used in this study to determine the value of the binding affinity and hydrogen bonding created between the functional monomer and the template. According to the study, the monomer 5-[1-(2,3-dimethylphenyl]-1H-imidazole has the lowest binding affinity value (-4.34 kcal/mol), indicating that the Oxytetracycline template will interact well with this monomer.
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