scholarly journals Studi In Silico Metabolit Sekunder Kapang Monascus sp. sebagai Kandidat Obat Antikolesterol dan Antikanker

2019 ◽  
Vol 15 (1) ◽  
pp. 104
Author(s):  
Marlia Singgih ◽  
Benny Permana ◽  
Selvira Anandia Intan Maulidya ◽  
Anna Yuliana
Keyword(s):  
Secondary Metabolites ◽  
Anticancer Drugs ◽  
In Silico ◽  
Natural Food ◽  
Toxicity Prediction ◽  
Bioactive Constituents ◽  
Food Preservative ◽  
In Silico Study ◽  
Dimerumic Acid ◽  
Coa Reductase

<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>

scholarly journals ESSENSIAL OIL DAN PEMANFAATAN ERYNGIUM FOETIDUM L. SEBAGAI OBAT TRADISIONAL

2021 ◽  
Vol 17 (1) ◽  
pp. 14
Author(s):  
Marina Silalahi
Keyword(s):  
Abdominal Pain ◽  
Secondary Metabolites ◽  
Essential Oil ◽  
Literature Review ◽  
Essential Oils ◽  
Natural Food ◽  
Dodecanoic Acid ◽  
Food Preservative ◽  
Eryngium Foetidum ◽  
Online Sources

Eryngium foetidum (EF) is one of the Apiaceae family that is used as medicine, vegetables and cooking spices. Plants that are used as medicine are directly or indirectly related to the content of secondary metabolites. The writing of this article is based on a literature review obtained from various online sources (mainly from google schoolar and scopus) and offline (books and other research results) using EF keywords, then synthesized to explain the benefits and bioactivity of EF. In ethnobotany fever, hypertension, headache, abdominal pain, asthma, arthritis, diarrhea, and malaria. The essential oil contained in EF is dominated by (E) -2-dodecenal, dodecanoic acid, trans-2-dodecanoic acid (9.7%), (E) -2-tridecenal, duraldehyde, and tetradecanal. EF's bioactivity has been proven to be anti-microbial, antioxidant and anti-natural. The ability of EF essential oils as an anti-microbial is very potential to be developed as a natural food preservative.

scholarly journals In-silico Study of Seaweed Secondary Metabolites as AXL Kinase Inhibitors

2021 ◽  
Author(s):  
Lavanya Nagamalla ◽  
J.V. Shanmukha Kumar ◽  
Chintakindi Sanjay ◽  
Ali M Alsamhan ◽  
Mohammed Rafi Shaik
Keyword(s):  
Secondary Metabolites ◽  
In Silico ◽  
Kinase Inhibitors ◽  
In Silico Study

scholarly journals Mekanisme Katekin Sebagai Obat Antidislipidemia (Uji In Silico)

2018 ◽  
Vol 46 (3) ◽  
pp. 147-154 ◽  
Author(s):  
Rosa Adelina
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Cholesterol Metabolism ◽  
Ldl Receptor ◽  
Docking Study ◽  
Molecular Docking Study ◽  
Hmg Coa Reductase ◽  
Action Mechanisms ◽  
In Silico Study ◽  
Coa Reductase

Indonesia has a large biodiversity that can be used as a medicinal plant, one of that is Gambir. The high content of catechin in gambir has the potential to be an antidyslipidemic drug. The mechanism of catechin as antidyslipidemic drug can be traced using a molecular docking study which is one of the studies of the in silico study model used to filter compounds based on their mechanism of action against target proteins. In this study, the molecular docking of catechin was done using Molecular on Environment Software (MOE) to identify the affinity and interaction with HMG-CoA reductase and LDL enzymes that contribute to fat/cholesterol metabolism. The results of molecular docking showed that catechin interaction against HMG-CoA reductase and LDL receptor enzymes had Gibbs value of -6,5758 kcal/mol and -16,1709 kcal/mol, respectively. Potential catechin action mechanisms as antidyslipidemic use two pathways, inhibition of HMG-CoA reductase enzyme and increased LDL receptor.   Abstrak  Indonesia memiliki kekayaan hayati yang besar dan dapat dimanfaatkan sebagai tanaman obat, salah satunya gambir. Kandungan senyawa katekin yang tinggi dalam gambir berpotensi sebagai antidislipidemia. Mekanisme katekin sebagai antidislipidemia dapat ditelusuri menggunakan studi docking molekuler yang merupakan salah satu studi model studi in silico yang digunakan untuk menapis senyawa berdasarkan mekanisme kerjanya terhadap protein target. Pada penelitian ini senyawa katekin dilakukan docking secara molekuler dengan menggunakan Software Moleculer on Environtment (MOE) dengan tujuan untuk mengetahui daya afinitas dan interaksinya terhadap enzim HMG-CoA reduktase dan reseptor LDL yang berperan terhadap metabolisme kolesterol. Hasil docking molekuler menunjukkan bahwa interaksi katekin terhadap enzim HMG-CoA reduktase dan reseptor LDL memiliki nilai Gibbs  masing-masing sebesar -6,5758 kacl/mol dan -16,1709 kcal/mol. Potensi mekanisme aksi katekin sebagai antidislipidemia menggunakan dua jalur yaitu penghambatan enzim HMG-CoA reduktase dan peningkatan reseptor LDL.  

Bioactive Constituents from South American Prosopis and their Use and Toxicity

2020 ◽  
Vol 26 (5) ◽  
pp. 542-555 ◽  
Author(s):  
Guillermo Schmeda-Hirschmann ◽  
Cristina Theoduloz ◽  
Felipe Jiménez-Aspee ◽  
Javier Echeverría
Keyword(s):  
Metabolic Syndrome ◽  
Secondary Metabolites ◽  
Mutagenic Effect ◽  
Domestic Animals ◽  
Antioxidant Effect ◽  
South American ◽  
Bioactive Constituents ◽  
Hand Search ◽  
By Products ◽  
Semi Arid

Background: The pods from several South American Prosopis species have been considered relevant food in arid and semi-arid South America since prehistoric times. Traditionally the meal from the pods was processed to prepare different foods and beverages. Objective: The objective was to discuss literature from the archaeological evidence of use to study the chemistry and (bio)activity of the extracts and secondary metabolites occurring in different Prosopis food products. Method: The review was carried out by searching electronic databases, including ScienceDirect, SciFinder, Scopus, Scielo, Google Scholar, PubMed and hand-search on literature. The review mainly covers studies performed in the year 1995-2019 and the first-hand experience of the authors. References on the historical and prehistorical uses of the natural resource were also included. Results: In the last decades, most studies on the edible South American Prosopis focused on the constituents of pods meal, traditional preparations and by-products. Total 45 flavonoids, ellagic acid derivatives, catechin and simple phenolics were identified. Alkaloids occur mainly in the leaves, that are not used for human nutrition but as food for domestic animals. Piperidine alkaloids, tryptamine, tyramine and β-phenethylamine were isolated and identified from several species. The (bio)activity studies included mainly the antioxidant effect, antiinflammatory and enzyme inhibition associated with metabolic syndrome. The products showed no toxicity or mutagenic effect. Conclusions: While data on the chemistry, some (bio)activities and toxicity are available for the pods meal and byproducts, little is known about the composition of the fermented Algarrobo beverages. Further studies are needed on the digestion of Algarrobo products both in humans and cattle.

Novel Thiazole-Based Thiazolidinones as Potent Anti-infective Agents: In silico PASS and Toxicity Prediction, Synthesis, Biological Evaluation and Molecular Modelling

2020 ◽  
Vol 23 (2) ◽  
pp. 126-140 ◽  
Author(s):  
Christophe Tratrat
Keyword(s):  
In Silico ◽  
Antimicrobial Agents ◽  
Target Identification ◽  
Biological Evaluation ◽  
Microbial Infection ◽  
Toxicity Prediction ◽  
Discovery Studio ◽  
Bacteria And Fungi ◽  
Multiple Drugs ◽  
Antibacterial And Antifungal

Aims and Objective: The infectious disease treatment remains a challenging concern owing to the increasing number of pathogenic microorganisms associated with resistance to multiple drugs. A promising approach for combating microbial infection is to combine two or more known bioactive heterocyclic pharmacophores in one molecular platform. Herein, the synthesis and biological evaluation of novel thiazole-thiazolidinone hybrids as potential antimicrobial agents were dissimilated. Materials and Methods: The preparation of the substituted 5-benzylidene-2-thiazolyimino-4- thiazolidinones was achieved in three steps from 2-amino-5-methylthiazoline. All the compounds have been screened in PASS antibacterial activity prediction and in a panel of bacteria and fungi strains. Minimum inhibitory concentration and minimum bacterial concentration were both determined by microdilution assays. Molecular modeling was conducted using Accelrys Discovery Studio 4.0 client. ToxPredict (OPEN TOX) and ProTox were used to estimate the toxicity of the title compounds. Results: PASS prediction revealed the potentiality antibacterial property of the designed thiazolethiazolidinone hybrids. All tested compounds were found to kill and to inhibit the growth of a vast variety of bacteria and fungi, and were more potent than the commercial drugs, streptomycin, ampicillin, bifomazole and ketoconazole. Further, in silico study was carried out for prospective molecular target identification and revealed favorable interaction with the target enzymes E. coli MurB and CYP51B of Aspergillus fumigatus. Toxicity prediction revealed that none of the active compounds was found toxic. Conclusion: Substituted 5-benzylidene-2-thiazolyimino-4-thiazolidinones, endowing remarkable antibacterial and antifungal properties, were identified as a novel class of antimicrobial agents and may find a potential therapeutic use to eradicate infectious diseases.

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