scholarly journals Antioxidant and cholinesterase inhibitory activities of ethyl acetate extract of Terminalia chebula: Cell-free In vitro and In silico studies

2017 ◽  
Vol 13 (51) ◽  
pp. 437 ◽  
Author(s):  
Suganthy Natarajan ◽  
Archunan Govindaraju ◽  
MohamedAsik Rajmohamed ◽  
Premkumar Palanisamy ◽  
AkbarshaMohammad Abdulkader
Keyword(s):  
Ethyl Acetate ◽  
In Silico ◽  
Ethyl Acetate Extract ◽  
Terminalia Chebula ◽  
In Silico Studies ◽  
Inhibitory Activities

scholarly journals Evaluation of Antioxidant, Antimicrobial and Tyrosinase Inhibitory Activities of Extracts from Tricholosporum goniospermum, an Edible Wild Mushroom

Antibiotics ◽  
2020 ◽  
Vol 9 (8) ◽  
pp. 513 ◽  
Author(s):  
Paola Angelini ◽  
Roberto Venanzoni ◽  
Giancarlo Angeles Flores ◽  
Bruno Tirillini ◽  
Giustino Orlando ◽  
...  
Keyword(s):  
Phenolic Compounds ◽  
Ethyl Acetate ◽  
In Silico ◽  
Ethyl Acetate Extract ◽  
Antimicrobial Activities ◽  
Biological Properties ◽  
Fruiting Bodies ◽  
Bioinformatics Analyses ◽  
In Silico Studies ◽  
Inhibitory Activities

Tricholosporum goniospermum (Bres.) Guzmán ex T.J. Baroni is an excellent edible mushroom whose compounds and biological properties are still unknown. In this study, n-hexane, ethyl acetate and methanol extracts from fruiting bodies and liquid-cultured mycelia were compared for the analysis of phenolic compounds, the evaluation of scavenger (DPPH, ABTS) and reducing (CUPRAC, FRAP) activities, and the enzyme inhibition of α-amylase, acetylcholinesterase (AChE), butyrylcholinesterase (BChE) and tyrosinase. Additionally, T. goniospermum extracts were evaluated for antibacterial and antimycotic activities against Gram+ and Gram− bacteria, and clinical yeast and fungal dermatophytes. Finally, based on the extract content in phenolic compounds, in silico studies, including the docking approach, were conducted to predict the putative targets (namely tyrosinase, lanosterol-14-α-demethylase, the multidrug efflux system transporters of E. coli (mdtK) and P. aeruginosa (pmpM), and S. aureus β-lactamase (ORF259)) underlying the observed bio-pharmacological and microbiological effects. The methanolic extract from mycelia was the richest in gallic acid, whereas the ethyl acetate extract from fruiting bodies was the sole extract to show levels of catechin. Specifically, docking runs demonstrated an affinity of catechin towards all docked proteins, in the micromolar range. These in silico data are consistent, at least in part, with the highest activity of ethyl acetate extract as an antimicrobial and anti-tyrosinase (554.30 mg KAE/g for fruiting bodies and 412.81 mg KAE/g for mycelia) agent. The ethyl acetate extracts were also noted as being the most active (2.97 mmol ACAE/g for fruiting bodies and 2.25 mmol ACAE/g for mycelia) on α-amylase. BChE inhibitory activities varied from 2.61 to 26.78 mg GALAE/g, while the tested extracts were not active on AChE. In conclusion, all mushroom extracts tested in this study had potent antimicrobial activities. Particularly, among the tested extracts, the ethyl acetate extract showed the highest efficacy as both an antimicrobial and anti-tyrosinase agent. This could be related, albeit partially, to its content of catechin. In this regard, the bioinformatics analyses showed interactions of catechin with tyrosinase and specific microbial proteins involved in the resistance to chemotherapeutic drugs, thus suggesting innovative pharmacological applications of T. goniospermum extracts.

scholarly journals Antimicrobial Activity of Few Medicinal Plants against Clinically Isolated Human Cariogenic Pathogens—An In Vitro Study

2011 ◽  
Vol 2011 ◽  
pp. 1-6 ◽  
Author(s):  
H. Shyla Jebashree ◽  
S. Jayasurya Kingsley ◽  
Emmanuel S. Sathish ◽  
D. Devapriya
Keyword(s):  
Ethyl Acetate ◽  
Inhibitory Concentration ◽  
Ethyl Acetate Extract ◽  
In Vitro Study ◽  
Ethanol Extract ◽  
Psidium Guajava ◽  
Terminalia Chebula ◽  
Zone Of Inhibition ◽  
Mimusops Elengi

Hexane, ethyl acetate, ethanol and methanol extracts of Psidium guajava, Terminalia chebula, Mimusops elengi and Achyranthes aspera were tested against the dental caries causing bacteria Streptococcus mutans and fungus Candida albicans isolated from caries infected patients. All the four extracts of P. guajava showed activity against both S. mutans and C. albicans. Maximum zone of inhibition was observed in ethyl acetate of P. guajava. The four extracts of T. chebula and M. elengi showed antibacterial activity against S. mutans. M. elengi extracts and ethanol extract of T. chebula did not show any antifungal activity against C. albicans. Except for the hexane extract of A. aspera, the other three extracts showed activity against the tested microbes. The ethyl acetate P. guajava leaf extract showed the minimum inhibitory concentration (MIC) against S. mutans to be <0.076 mg/mL in both MHB and BHI. The P. guajava ethyl acetate extract was subjected to GC-MS.

scholarly journals Scaffold Repurposing of In-House Small Molecule Candidates Leads to Discovery of First-in-Class CDK-1/HER-2 Dual Inhibitors: In Vitro and In Silico Screening

Molecules ◽  
2021 ◽  
Vol 26 (17) ◽  
pp. 5324
Author(s):  
Ahmed Elkamhawy ◽  
Usama M. Ammar ◽  
Sora Paik ◽  
Magda H. Abdellattif ◽  
Mohamed H. Elsherbeny ◽  
...  
Keyword(s):  
In Silico ◽  
Docking Study ◽  
In Vitro Cytotoxicity ◽  
Cyclin B ◽  
Binding Modes ◽  
Molecular Docking Study ◽  
In Silico Studies ◽  
Her 2 ◽  
Inhibitory Activities

Recently, multitargeted drugs are considered a potential approach in treating cancer. In this study, twelve in-house indole-based derivatives were preliminary evaluated for their inhibitory activities over VEGFR-2, CDK-1/cyclin B and HER-2. Compound 15l showed the most inhibitory activities among the tested derivatives over CDK-1/cyclin B and HER-2. Compound 15l was tested for its selectivity in a small kinase panel. It showed dual selectivity for CDK-1/cyclin B and HER-2. Moreover, in vitro cytotoxicity assay was assessed for the selected series against nine NCI cell lines. Compound 15l showed the most potent inhibitory activities among the tested compounds. A deep in silico molecular docking study was conducted for compound 15l to identify the possible binding modes into CDK-1/cyclin B and HER-2. The docking results revealed that compound 15l displayed interesting binding modes with the key amino acids in the binding sites of both kinases. In vitro and in silico studies demonstrate the indole-based derivative 15l as a selective dual CDK-1 and HER-2 inhibitor. This emphasizes a new challenge in drug development strategies and signals a significant milestone for further structural and molecular optimization of these indole-based derivatives in order to achieve a drug-like property.

scholarly journals Pengukuran Total Fenolik, Flavonoid, Aktivitas Antioksidan dan Antidiabetes Ekstrak Etil Asetat Daun Katemas (Euphorbia heterophylla, L.) Secara In Vitro dan In Silico Melalui Inhibisi Enzim α-Glukosidase

2020 ◽  
Vol 16 (2) ◽  
pp. 240
Author(s):  
Rahmiwati Hilma ◽  
Netti Gustina ◽  
Jufrizal Syahri
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Ethyl Acetate ◽  
In Silico ◽  
Ethyl Acetate Extract ◽  
Dry Weight ◽  
Antidiabetic Activity ◽  
Total Phenolic ◽  
Discovery Studio

<p class="Default">Tujuan dari penelitian ini adalah untuk mengetahui aktivitas antioksidan dan antidiabetes ekstrak etil asetat daun katemas (Euphorbia heterophylla L.) secara in vitro dan in silico melalui inhibisi terhadap enzim α-glukosidase. Pada penelitian ini ekstraksi sampel dilakukan menggunakan maserasi bertingkat, dimulai dengan n-heksana, selanjutnya dengan etil asetat. Ekstrak etil asetat yang didapatkan dilakukan pengujian kuantitiatif total fenolik dan flavonoid. Uji aktivitas antioksidan terhadap ekstrak dilakukan menggunakan metode DPPH. Uji aktivitas antidiabetes terhadap ekstrak dilakukan secara in vitro dan in silico melalui inhibisi terhadap enzim α-glukosidase menggunakan akarbose sebagai standar. Uji aktivitas antidiabetes terhadap kandungan senyawa bioaktif ekstrak secara in silico atau molecular docking menggunakan software Discovery Studio 4.1. Hasil penelitian menunjukkan bahwa nilai total fenolik dari ekstrak adalah 4,24 mg GAE/g berat kering dan nilai flavonoid total adalah: 3,22 mg KE/g berat kering. Hasil uji aktivitas antioksidan ekstrak didapatkan nilai IC50 sebesar 37,56 µg/mL, digolongkan sebagai aktivitas antioksidan yang sangat kuat. Hasil uji aktivitas antidiabetes secara in vitro didapatkan nilai IC50 sebesar 138,63 µg/mL. Hasil molecular docking memperlihatkan bahwa senyawasenyawa aktif yang terdapat didalam ekstrak mampu membentuk ikatan hidrogen antara ligan dengan reseptor, tapi lebih sedikit jika dibandingkan dengan akarbose.</p><p class="Default"><strong>Measurement of Total Phenolic, Flavonoids, Antioxidant and Antidiabetic Activity of Catemas Leaf Ethyl Acetate Extract (Euphorbia heterophylla L.) by In Vitro and In Silico through Enzim α-Glucosidase Inhibition.</strong> This study aims to determine the antidiabetic activity of katemas (Euphorbia heterophylla L.) ethyl acetate extract in vitro and in silico through inhibition of the αglucosidase enzyme. In this study, the sample extraction was carried out by multilevel maceration, starting with n-hexane, then with ethyl acetate. The ethyl acetate extract obtained was quantitatively tested by total phenolic and flavonoids. The antioxidant activity of the extract was tested using the DPPH method. The antidiabetic activity of the extract was examined through inhibiting the enzyme αglucosidase in vitro using a microplate reader and in silico (molecular docking) using Discovery Studio 4.1 software. The results showed that the total phenolic value of the extract was 4.24 mg GAE/g of dry weight, and the total flavonoid value was 3.22 mg KE/g of dry weight. Antioxidant activity test obtained IC50 of 37,56 µg/mL, classified as verry strong antioxidant. The in vitro antidiabetic test examined that IC50 is 138.63 µg/mL. The results of molecular docking showed that the active compounds in the extracts are able to form hydrogen bonds between ligand and receptor; however, the amount was less than the hydrogen bonds formed by acarbose.</p>

scholarly journals α-Amylase Inhibitory Activity of Catunaregam spinosa (Thunb.) Tirveng.: In Vitro and In Silico Studies

2021 ◽  
Vol 2021 ◽  
pp. 1-11
Author(s):  
Deepak Timalsina ◽  
Deepti Bhusal ◽  
Hari Prasad Devkota ◽  
Krishna Prasad Pokhrel ◽  
Khaga Raj Sharma
Keyword(s):  
Molecular Docking ◽  
Ethyl Acetate ◽  
Inhibitory Activity ◽  
In Silico ◽  
Skin Diseases ◽  
Water Soluble ◽  
Gastrointestinal Problems ◽  
In Silico Studies ◽  
In Silico Molecular Docking

α-Amylase is an enzyme involved in the breaking down of large insoluble starch molecules into smaller soluble glucose molecules. Catunaregam spinosa (Thunb.) Tirveng. (syn. Randia dumetorum (Retz.) Lam., Family: Rubiaceace) has been used as traditional medicine for the treatment of gastrointestinal problems, skin diseases, and diabetes. In this context, we studied the in vitro α-amylase inhibiting properties of methanol extracts of leaves and bark of C. spinosa. The methanol extract of bark was further fractionated into hexane, dichloromethane and ethyl acetate, and water-soluble fractions, and their α-amylase inhibitory activity was evaluated. In silico molecular docking and ADMET analysis of several compounds previously reported from the bark of C. spinosa were also performed. The in vitro α-amylase inhibition activity assay of the dichloromethane fraction of extract of bark (IC50: 77.17 ± 1.75  μg/mL) was more potent as compared to hexane and ethyl acetate fractions. The in silico molecular docking study showed that previously reported compounds from the stem bark such as balanophonin, catunaregin, β-sitosterol, and medioresinol were bounded well with the active catalytic residue of porcine pancreatic α-amylase indicating better inhibition. The ADMET analysis showed the possible drug-likeness and structure-activity relationship of selected compounds. These compounds should be studied further for their potential α-amylase inhibition in animal models.

Recent In Vitro and In Silico Advances in the Understanding of Intranasal Drug Delivery

2020 ◽  
Vol 26 ◽  
Author(s):  
John Chen ◽  
Andrew Martin ◽  
Warren H. Finlay
Keyword(s):  
Drug Delivery ◽  
In Silico ◽  
Local Drug Delivery ◽  
In Vivo Studies ◽  
Intranasal Drug Delivery ◽  
Nasal Sprays ◽  
In Silico Studies ◽  
Drug Delivery Devices

Background: Many drugs are delivered intranasally for local or systemic effect, typically in the form of droplets or aerosols. Because of the high cost of in vivo studies, drug developers and researchers often turn to in vitro or in silico testing when first evaluating the behavior and properties of intranasal drug delivery devices and formulations. Recent advances in manufacturing and computer technologies have allowed for increasingly realistic and sophisticated in vitro and in silico reconstructions of the human nasal airways. Objective: To perform a summary of advances in understanding of intranasal drug delivery based on recent in vitro and in silico studies. Conclusion: The turbinates are a common target for local drug delivery applications, and while nasal sprays are able to reach this region, there is currently no broad consensus across the in vitro and in silico literature concerning optimal parameters for device design, formulation properties and patient technique which would maximize turbinate deposition. Nebulizers are able to more easily target the turbinates, but come with the disadvantage of significant lung deposition. Targeting of the olfactory region of the nasal cavity has been explored for potential treatment of central nervous system conditions. Conventional intranasal devices, such as nasal sprays and nebulizers, deliver very little dose to the olfactory region. Recent progress in our understanding of intranasal delivery will be useful in the development of the next generation of intranasal drug delivery devices.

In-silico Studies of Isolated Phytoalkaloid Against Lipoxygenase: Study Based on Possible Correlation

2018 ◽  
Vol 21 (3) ◽  
pp. 215-221
Author(s):  
Haroon Khan ◽  
Muhammad Zafar ◽  
Helena Den-Haan ◽  
Horacio Perez-Sanchez ◽  
Mohammad Amjad Kamal
Keyword(s):  
In Silico ◽  
Docking Studies ◽  
In Vivo Studies ◽  
In Vitro Assays ◽  
Chronic Obstructive ◽  
Lipoxygenase Inhibitors ◽  
Lipoxygenase Inhibition ◽  
In Silico Studies

Aim and Objective: Lipoxygenase (LOX) enzymes play an important role in the pathophysiology of several inflammatory and allergic diseases including bronchial asthma, allergic rhinitis, atopic dermatitis, allergic conjunctivitis, rheumatoid arthritis and chronic obstructive pulmonary disease. Inhibitors of the LOX are believed to be an ideal approach in the treatment of diseases caused by its over-expression. In this regard, several synthetic and natural agents are under investigation worldwide. Alkaloids are the most thoroughly investigated class of natural compounds with outstanding past in clinically useful drugs. In this article, we have discussed various alkaloids of plant origin that have already shown lipoxygenase inhibition in-vitro with possible correlation in in silico studies. Materials and Methods: Molecular docking studies were performed using MOE (Molecular Operating Environment) software. Among the ten reported LOX alkaloids inhibitors, derived from plant, compounds 4, 2, 3 and 1 showed excellent docking scores and receptor sensitivity. Result and Conclusion: These compounds already exhibited in vitro lipoxygenase inhibition and the MOE results strongly correlated with the experimental results. On the basis of these in vitro assays and computer aided results, we suggest that these compounds need further detail in vivo studies and clinical trial for the discovery of new more effective and safe lipoxygenase inhibitors. In conclusion, these results might be useful in the design of new and potential lipoxygenase (LOX) inhibitors.

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