In Silico Study of secondary metabolites from leaf extract of Plumbago zeylanica

Kapang Monascus sp. 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 Monascus sp. yang meliputi senyawa monakolin dengan efek antikolesterol, pigmen dengan efek antikanker pada kanker payudara serta memprediksi toksisitas senyawa melalui studi in silico. Senyawa uji terdiri dari 14 senyawa monakolin dan 33 pigmen Monascus 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 docking 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 Monascus sp. menunjukkan terdapat 7 senyawa monakolin yaitu 3-hidroksi-3,5-dihidromonakolin L, asam dihidromonakolin L, monakolin L, asam monakolin J, monakolin J, asam monakolin L , monakolin M, dan 5 pigmen Monascus sp. yaitu ankaflavin, monaskin, monaskopiridin A, monaskopiridin B dan monascuspiloin yang dinyatakan tidak toksik. Tujuh pigmen Monascus sp. yang terdiri dari monankarin A, monankarin B, monankarin C, monankarin D, monankarin E, monankarin F, dan monasfluol A bersifat positif mutagen, karsinogen dan toksik terhadap reproduksi. Hasil penelitian ini berpotensi dapat diaplikasikan untuk desain dan pengembangan obat antikolesterol dan antikanker.In Silico Study of Secondary Metabolites of Monascus sp. as A Candidate for Anticholesterol and Anticancer Drugs. The fungus Monascus sp. 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, Monascus 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 Monascus 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 Monascus 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.

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An In Vitro and In Silico Study of the Enhanced Antiproliferative and Pro-Oxidant Potential of Olea europaea L. cv. Arbosana Leaf Extract via Elastic Nanovesicles (Spanlastics)

Antioxidants ◽

10.3390/antiox10121860 ◽

2021 ◽

Vol 10 (12) ◽

pp. 1860

Author(s):

Taghreed S. Alnusaire ◽

Ahmed M. Sayed ◽

Abeer H. Elmaidomy ◽

Mohammad M. Al-Sanea ◽

Sarah Albogami ◽

...

Keyword(s):

Cell Lines ◽

Antiproliferative Activity ◽

In Silico ◽

Olea Europaea ◽

Leaf Extract ◽

Olea Europaea L ◽

In Silico Study ◽

Mcf 7 ◽

Olea Europaéa

The olive tree is a venerable Mediterranean plant and often used in traditional medicine. The main aim of the present study was to evaluate the effect of Olea europaea L. cv. Arbosana leaf extract (OLE) and its encapsulation within a spanlastic dosage form on the improvement of its pro-oxidant and antiproliferative activity against HepG-2, MCF-7, and Caco-2 human cancer cell lines. The LC-HRESIMS-assisted metabolomic profile of OLE putatively annotated 20 major metabolites and showed considerable in vitro antiproliferative activity against HepG-2, MCF-7, and Caco-2 cell lines with IC50 values of 9.2 ± 0.8, 7.1 ± 0.9, and 6.5 ± 0.7 µg/mL, respectively. The encapsulation of OLE within a (spanlastic) nanocarrier system, using a spraying method and Span 40 and Tween 80 (4:1 molar ratio), was successfully carried out (size 41 ± 2.4 nm, zeta potential 13.6 ± 2.5, and EE 61.43 ± 2.03%). OLE showed enhanced thermal stability, and an improved in vitro antiproliferative effect against HepG-2, MCF-7, and Caco-2 (IC50 3.6 ± 0.2, 2.3 ± 0.1, and 1.8 ± 0.1 µg/mL, respectively) in comparison to the unprocessed extract. Both preparations were found to exhibit pro-oxidant potential inside the cancer cells, through the potential inhibitory activity of OLE against glutathione reductase and superoxide dismutase (IC50 1.18 ± 0.12 and 2.33 ± 0.19 µg/mL, respectively). These inhibitory activities were proposed via a comprehensive in silico study to be linked to the presence of certain compounds in OLE. Consequently, we assume that formulating such a herbal extract within a suitable nanocarrier would be a promising improvement of its therapeutic potential.

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Bioassay guided isolation of mosquito larvicidal compound from acetone leaf extract of Elaeagnus indica Servett Bull and its in-silico study

Industrial Crops and Products ◽

10.1016/j.indcrop.2015.07.032 ◽

2015 ◽

Vol 76 ◽

pp. 394-401 ◽

Cited By ~ 11

Author(s):

R. Srinivasan ◽

D. Natarajan ◽

M.S. Shivakumar ◽

T. Vinuchakkaravarthy ◽

D. Velmurugan

Keyword(s):

In Silico ◽

Leaf Extract ◽

In Silico Study

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

Saudi Journal of Biological Sciences ◽

10.1016/j.sjbs.2021.11.054 ◽

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

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The Effect of Glargine As Basal Insulin Support for Recovering Critically Ill and High Dependency Unit Patients: An in Silico Study

7th IFAC Symposium on Modelling and Control in Biomedical Systems ◽

10.3182/20090812-3-dk-2006.00009 ◽

2009 ◽

Author(s):

Lin, Jessica

Keyword(s):

Critically Ill ◽

In Silico ◽

Basal Insulin ◽

High Dependency Unit ◽

High Dependency ◽

In Silico Study

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In Silico Study of Structural and Geometrical Requirements of Natural Sesquiterpene Lactones with Trypanocidal Activity

Mini-Reviews in Medicinal Chemistry ◽

10.2174/13895575113139990066 ◽

2013 ◽

Vol 13 (10) ◽

pp. 1407-1414 ◽

Cited By ~ 10

Author(s):

L. Fabian ◽

V. Sulsen ◽

F. Frank ◽

S. Cazorla ◽

E. Malchiodi ◽

...

Keyword(s):

In Silico ◽

Sesquiterpene Lactones ◽

Trypanocidal Activity ◽

In Silico Study

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In Silico Study of 1, 4 Alpha Glucan Branching Enzyme and Substrate Docking Studies

Current Proteomics ◽

10.2174/1570164616666190401204009 ◽

2020 ◽

Vol 17 (1) ◽

pp. 40-50

Author(s):

Farzane Kargar ◽

Amir Savardashtaki ◽

Mojtaba Mortazavi ◽

Masoud Torkzadeh Mahani ◽

Ali Mohammad Amani ◽

...

Keyword(s):

Phylogenetic Tree ◽

In Silico ◽

Alpha Helix ◽

In Silico Analysis ◽

Glycogen Storage ◽

Docking Studies ◽

Random Coil ◽

Special Topic ◽

Industrial Biotechnology ◽

In Silico Study

Background: The 1,4-alpha-glucan branching protein (GlgB) plays an important role in the glycogen biosynthesis and the deficiency in this enzyme has resulted in Glycogen storage disease and accumulation of an amylopectin-like polysaccharide. Consequently, this enzyme was considered a special topic in clinical and biotechnological research. One of the newly introduced GlgB belongs to the Neisseria sp. HMSC071A01 (Ref.Seq. WP_049335546). For in silico analysis, the 3D molecular modeling of this enzyme was conducted in the I-TASSER web server. Methods: For a better evaluation, the important characteristics of this enzyme such as functional properties, metabolic pathway and activity were investigated in the TargetP software. Additionally, the phylogenetic tree and secondary structure of this enzyme were studied by Mafft and Prabi software, respectively. Finally, the binding site properties (the maltoheptaose as substrate) were studied using the AutoDock Vina. Results: By drawing the phylogenetic tree, the closest species were the taxonomic group of Betaproteobacteria. The results showed that the structure of this enzyme had 34.45% of the alpha helix and 45.45% of the random coil. Our analysis predicted that this enzyme has a potential signal peptide in the protein sequence. Conclusion: By these analyses, a new understanding was developed related to the sequence and structure of this enzyme. Our findings can further be used in some fields of clinical and industrial biotechnology.

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