scholarly journals IN SILICO STUDIES OF THE SECONDARY METABOLITES OF SOLANUM TORVUM SW. FOR THEIR ANTIASTHMATIC ACTIVITY

2017 ◽  
Vol 9 (4) ◽  
pp. 38
Author(s):  
Soorya R. ◽  
Dhamodaran P. ◽  
Rajesh Kumar R. ◽  
Duraisamy B.
Keyword(s):  
Methyl Ester ◽  
Secondary Metabolites ◽  
Ethyl Ester ◽  
In Silico ◽  
Methanolic Extract ◽  
Acid Ethyl Ester ◽  
Docking Studies ◽  
Receptor Protein ◽  
Solanum Torvum ◽  
In Silico Studies

Objective: Solanum torvum Sw., Family: Solanaceae, commonly known as Turkey Berry is used by the traditional tribes for the treatment of cold, cough, tuberculosis, hepatotoxicity, cancer, etc. The action of the plant towards the treatment of these diseases has been proven except for asthma. The present study is to prove the antiasthmatic activity of methanolic extract and the secondary metabolites of Solanum torvum Sw using in silico docking studies in compare to reference standard Dexamethasone, a synthetic cortisone derivative.Methods: The GC-MS analysis of the dried methanolic extract of the dried fruits of Solanum torvum Sw. and the total saponin fraction has been carried out to know the important moieties that are responsible for the antiasthmatic activity.Results: The results from the docking studies showed that the compounds Cholesta-5,7,9-(11)-trien-3-ol,4,4-dimethyl, (3á); Lanosta-7,9-(11),20-triene-3α, 18-diol, diacetate and Cholestan-26-oic acid,3,7,12,24-tetrakis (acetyloxy), methyl ester, (3à,5á,7à,12à) were found to have significant scores of-6.8,-6.9 and-6.9 respectively towards Glucocorticoid receptor protein (Gr), (PDB id: 4UDC) which is very similar to the affinity of the standard (-7.1). These compounds passed the drug-likeness test. A modification in the structure can be brought, which makes the compounds more potent. The compounds 9, 12-Octadecadienoic acid, ethyl ester; Hexadecanoic acid, ethyl ester; 9-Octadecenoic acid (Z), methyl ester; Oxacycloheptadec-8-en-2-one, (8Z) have passed the Blood Brain Barrier (BBB) filter of the drug-likeness test.Conclusion: The antiasthmatic activity of the drug may be due to the similarity with the structure of Dexamethasone. Further research can be carried out in order to improve the clinical significance of these extracts and its metabolites.

scholarly journals In Silico Studies on Fungal Metabolite against Skin Cancer Protein (4,5-Diarylisoxazole HSP90 Chaperone)

2012 ◽  
Vol 2012 ◽  
pp. 1-5 ◽  
Author(s):  
Saravanakumar Kandasamy ◽  
Sunil Kumar Sahu ◽  
Kathiresan Kandasamy
Keyword(s):  
Methyl Ester ◽  
Skin Cancer ◽  
Secondary Metabolites ◽  
In Silico ◽  
Octadecenoic Acid ◽  
Mangrove Sediment ◽  
Heptadecanoic Acid ◽  
Standard Drug ◽  
Methyl Methyl ◽  
In Silico Studies

This work was to find out the dominant secondary metabolites derived from the fungus Trichoderma and to test them against skin cancer protein. The metabolites were extracted in 80% methanol from the fungal biomass of Trichoderma isolated from mangrove sediment. The crude methanol extract was purified and analysed for the secondary metabolites by GC-MS. Three predominant compounds (heptadecanoic acid, 16 methyl-, methyl ester; 9,12-octadecadienoic acid; cis-9-octadecenoic acid) identified in the extracts were screened against the skin cancer protein (Hsp90) by in-silico docking method. Of the compounds, heptadecanoic acid, 16 methyl, methyl ester was the most potent having the docking score of  Kcal/mol. This value was better than the standard drug “dyclonine”. This work recommends the heptadecanoic acid, 16 methyl, methyl ester for further in vitro and in vivo studies towards its development as anticancer drug.

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.

Enzymatic Textile Dyes Decolorization by In vitro and In silico Studies

2019 ◽  
Vol 13 (4) ◽  
pp. 268-276
Author(s):  
Sridevi Ayla ◽  
Monika Kallubai ◽  
Suvarnalatha Devi Pallipati ◽  
Golla Narasimha
Keyword(s):  
Molecular Docking ◽  
In Silico ◽  
Docking Studies ◽  
Textile Dyes ◽  
Crude Enzyme ◽  
Eastern Ghats ◽  
Textile Dye ◽  
Phanerochaete Sordida ◽  
Molecular Docking Studies ◽  
In Silico Studies

Background:Laccase, a multicopper oxidoreductase (EC: 1.10.3.2), is a widely used enzyme in bioremediation of textile dye effluents. Fungal Laccase is preferably used as a remediating agent in the treatment and transformation of toxic organic pollutants. In this study, crude laccase from a basidiomycetes fungus, Phanerochaete sordida, was able to decolorize azo, antroquinone and indigoid dyes. In addition, interactions between dyes and enzyme were analysed using molecular docking studies.Methods:In this work, a white rot basidiomycete’s fungus, Phanerochaete sordida, was selected from forest soil isolates of Eastern Ghats, and Tirumala and lignolytic enzymes production was assayed after 7 days of incubation. The crude enzyme was checked for decolourisation of various synthetic textile dyes (Vat Brown, Acid Blue, Indigo, Reactive Blue and Reactive Black). Molecular docking studies were done using Autodock-4.2 to understand the interactions between dyes and enzymes.Results:Highest decolourisation efficiency was achieved with the crude enzyme in case of vat brown whereas the lowest decolourisation efficiency was achieved in Reactive blue decolourisation. Similar results were observed in their binding affinity with lignin peroxidase of Phanerochaete chrysosporium through molecular docking approach.Conclusion:Thus, experimental results and subsequent in silico validation involving an advanced remediation approach would be useful to reduce time and cost in other similar experiments.

Synthesis, investigation of biological effects and in silico studies of new benzimidazole derivatives as aromatase inhibitors

2020 ◽  
Vol 75 (9-10) ◽  
pp. 353-362
Author(s):  
Begüm Nurpelin Sağlık ◽  
Ahmet Mücahit Şen ◽  
Asaf Evrim Evren ◽  
Ulviye Acar Çevik ◽  
Derya Osmaniye ◽  
...  
Keyword(s):  
Anticancer Activity ◽  
In Silico ◽  
Biological Effects ◽  
Docking Studies ◽  
Benzimidazole Derivatives ◽  
Binding Modes ◽  
Reference Drug ◽  
In Silico Studies ◽  
New Compounds ◽  
Mcf 7

AbstractInhibition of aromatase enzymes is very important in the prevention of estrogen-related diseases and the regulation of estrogen levels. Aromatase enzyme is involved in the final stage of the biosynthesis of estrogen, in the conversion of androgens to estrogen. The development of new compounds for the inhibition of aromatase enzymes is an important area for medicinal chemists in this respect. In the present study, new benzimidazole derivatives have been designed and synthesized which have reported anticancer activity in the literature. Their anticancer activity was evaluated against human A549 and MCF-7 cell lines by MTT assay. In the series, concerning MCF-7 cell line, the most potent compounds were the 4-benzylpiperidine derivatives 2c, 2g, and 2k with IC50 values of 0.032 ± 0.001, 0.024 ± 0.001, and 0.035 ± 0.001 µM, respectively, compared to the reference drug cisplatin (IC50 = 0.021 ± 0.001 µM). Then, these compounds were subject to further in silico aromatase enzyme inhibition assays to determine the possible binding modes and interactions underlying their activity. Thanks to molecular docking studies, the effectiveness of these compounds against aromatase enzyme could be simulated. Consequently, it has been found that these compounds can be settled very properly to the active site of the aromatase enzyme.

Sonochemical synthesis of 2-substituted nicotinic acid ethyl ester derivatives: their in vitro and in silico evaluation against SIRT1

2021 ◽  
pp. 131069
Author(s):  
Chandra Sekhar Challa ◽  
Naresh Kumar Katari ◽  
Varadacharyulu Nallanchakravarthula ◽  
Devanna Nayakanti ◽  
Ravikumar Kapavarapu ◽  
...  
Keyword(s):  
Nicotinic Acid ◽  
Ethyl Ester ◽  
In Silico ◽  
Acid Ethyl Ester ◽  
Sonochemical Synthesis

scholarly journals GC-MS ANALYSIS OF INVASIVE AQUATIC WEED, PISTIA STRATIOTES L. AND EICHHORNIA CRASSIPES (MART.) SOLMS

2017 ◽  
Vol 9 (3) ◽  
pp. 111 ◽  
Author(s):  
Tulika Tyagi ◽  
Mala Agarwal
Keyword(s):  
Methyl Ester ◽  
Ethyl Ester ◽  
Eichhornia Crassipes ◽  
Acid Methyl Ester ◽  
Acid Ethyl Ester ◽  
Pistia Stratiotes ◽  
Aquatic Weed ◽  
Hexadecenoic Acid ◽  
Hexadecanoic Acid ◽  
Acid Methyl

Objective: To investigate the bioactive components of an invasive aquatic weed, Pistia stratiotes L. and Eichhornia crassipes (Mart.) Solms vegetative parts by using Gas Chromatography-Mass Spectrometer (GC-MS).Methods: The chemical compositions of the ethanol extract of whole plant Pistia stratiotes L. and Eichhornia crassipes (Mart.) Solms was investigated using Agilent Technologies GC-MS (GC-7890A, MS 5975C).Results: The results of GC-MS analysis of the ethanolic extract revealed the existence of 28 phytochemical compounds in Pistia stratiotes L. n-Hexadecanoic acid,-11-Hexadecenoic acid, ethyl ester, Hexadecanoic acid, ethyl ester, Octadecanoic acid, ethyl ester, 2-Cyclopenten-1-one, 5-hydroxy-2,3-dimethyl, L-Glutamine, 2-Pentadecanone, 6,10,14-trimethyl, Linolelaidic acid, methyl ester, 9,12,15-Octadecatrienoic acid, methyl ester,(Z,Z,Z), Nonadecane, 12,15-Octadecadiynoic acid, methyl ester, Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester, Diisooctyl phthalate, Docosanoic acid, ethyl ester, Stigmasterol, Bis(2-ethylhexyl) phthalate, 1-Monolinoleoylglycerol trimethylsilyl ether, Ethyl iso-allocholate are the major compound.The ethanolic extract of Eichhornia crassipes (Mart.) Solms contains 43 phytochemical compounds of high and low molecular weight n-Hexadecanoic acid, E-11-Hexadecenoic acid, ethyl ester, Palmitic acid, Phytol, 9,12,15-Octadecatrienal, 9,12-Octadecadienoic acid, ethyl ester, Linolenic acid, ethyl ester, Stearic acid, ethyl ester, Hexadecanoic acid, 2-hydroxy-1-(hydroxymethyl)ethyl ester, α-Glyceryl linolenate, 1-Monolinoleoylglycerol trimethylsilyl ether, Linoleic acid, 2,3-bis-(O-TMS)-propyl ester, Stigmasterol, Linolelaidic acid, methyl ester, 9,12,15-Octadecatrienoic acid, ethyl ester, (Z,Z,Z), Ethyl iso-allocholate, Cholesta-22,24-dien-5-ol, 4,4-dimethyl are the major compounds.These results indicates Pistia stratiotes L. and Eichhornia crassipes (Mart.) Solms possess potent antioxidant, anti-inflammatory, anticancer, antitumour, antiarthritic, cancer preventive, antibacterial effects so can be recommended as a plant of phytopharmaceutical importance.Conclusion: The ethanol extract of Pistia stratiotes L. and Eichhornia crassipes (Mart.) Solms proves as a potential source of bioactive compounds of pharmacological importance.

scholarly journals Bioactive Phenolic Compounds from the Roots of Danshen (Salvia miltiorrhiza)

2018 ◽  
Vol 13 (10) ◽  
pp. 1934578X1801301
Author(s):  
Nguyen Huu Tung ◽  
Le Quoc Hung ◽  
Ha Van Oanh ◽  
Duong Thi Ly Huong ◽  
Phuong Thien Thuong ◽  
...  
Keyword(s):  
Phenolic Compounds ◽  
Methyl Ester ◽  
Ethyl Ester ◽  
Rosmarinic Acid ◽  
Salvia Miltiorrhiza ◽  
Chemical Constituents ◽  
Acid Methyl Ester ◽  
Acid Ethyl Ester ◽  
Salvianolic Acid ◽  
Salvianolic Acid A

Danshen ( Salvia miltiorrhiza Bunge) is one of the most used medicinal plants in the Oriental medicine and has been well studied for application in modern medicine. In our continuing study on chemical constituents of danshen cultivated in Vietnam, using chromatography separation resulted in the isolation of six phenolic compounds including a benzophenone, iriflophenone 2- O- α-L-rhamnopyranoside (1), and five phenolic acids including rosmarinic acid (2), rosmarinic acid methyl ester (3), rosmarinic acid ethyl ester (4), salvianolic acid A methyl ester (5) and salvianolic acid A ethyl ester (6) from the butanol portion of the danshen crude extract. Beside the typically main phenolic acid components, to our knowledge, iriflophenone 2- O- α-L-rhamnopyranoside (1) was first isolated from salvia sp. On biological testing, compound 1 showed strong antiproliferative activity on HL-60 leukemia cells with the IC50 of 8.9 μM; compounds 1 and 3–6 inhibited markedly nitric oxide production in lipopolysaccharide-treated RAW 264.7 cells.

scholarly journals IN SILICO STUDIES ON FUNCTIONALIZED AZAGLYCINE DERIVATIVES CONTAINING 2, 4-THIAZOLIDINEDIONE SCAFFOLD ON MULTIPLE TARGETS

2017 ◽  
Vol 9 (8) ◽  
pp. 209 ◽  
Author(s):  
Arifa Begum ◽  
Shaheen Begum ◽  
Prasad Kvsrg ◽  
Bharathi K.
Keyword(s):  
Molecular Docking ◽  
Oral Bioavailability ◽  
In Silico ◽  
Viral Infections ◽  
Target Prediction ◽  
Docking Studies ◽  
Antidiabetic Activity ◽  
Molecular Docking Studies ◽  
In Silico Studies ◽  
Glycine Derivative

Objective: The 2, 4-thiazolidinedione containing compounds could lead to most promising scaffolds with higher efficiency toward the targets recognized for its antidiabetic activity when combined with azaglycine moiety. The objective of the present work was to merge functionalized aza glycines with 2, 4-thiazolidinediones, perform in silico evaluation by molecular properties prediction and undertake the molecular docking studies with targets relevant to diabetes, bacterial and viral infections using Swiss Dock programme for unraveling the target identification which can be used for further designing.Methods: (i) In silico studies were performed using Molinspiration online tool, Swiss ADME website and Swiss Target Prediction websites to compute the physicochemical descriptors, oral bioavailability and brain penetration. (ii) Molecular docking studies were performed using Swiss Dock web service for enumeration of binding affinities and assess their biological potentiality.Results: The results predicted good drug likeness, solubility, permeability and oral bioavailability for the compounds. All the compounds showed good docking scores as compared to the reference drugs. The N-oleoyl functionalized aza glycine derivative demonstrated superior binding properties towards all the studied target reference proteins, suggesting its significance in pharmacological actions.Conclusion: The binding interactions observed in the molecular docking studies suggest good binding affinity of the oleoyl functionalized aza glycine derivative, indicating that this derivative would be a promising lead for further investigations of anti-viral, anti-inflammatory and anti-diabetic activities.

scholarly journals Inhibition of Phosphodiesterase 5 Enzyme by Pterine- 6 Carboxylic Acid from Baphia nitida –Related to Erectile Dysfunction: Computational Kinetic

2020 ◽  
pp. 49-55
Author(s):  
Wopara, Iheanyichukwu ◽  
S. K. Mobisson ◽  
Egelege Aziemeola Pius ◽  
A. A. Uwakwe ◽  
M. O. Wegwu
Keyword(s):  
Erectile Dysfunction ◽  
Carboxylic Acid ◽  
Active Site ◽  
In Silico ◽  
Binding Pocket ◽  
Docking Studies ◽  
Drug Candidate ◽  
In Silico Docking ◽  
In Silico Studies ◽  
Phosphodiesterase 5

Treatment of erectile dysfunction is associated with inhibition of Phosphodiesterase 5 enzyme. This study deals with the evaluation of Pterin-6-carboxylic acid inhibitory activity on phosphodiesterase 5 (PDB ID: 4OEW) using in silico docking studies. Pterin-6-carboxylic acid from Baphia nitida was isolated using GC-MS and docked into PDE5 active site. The docking result showed that pterin-6-carboxylic acid bind to the active site of phosphodiesterase 5 with the binding energy value of -7.1 and 2.05A° - 2.23A° when compared with other compound found in the plant. Moreso, docking analysis with the ligand identified specific residues such as: Ile 778, Phe 820, Gln 817, Ser 815 and Gln 775 within the binding pocket which played an important role in the ligand binding affinity to the protein. Result from our In silico studies hypothesized that pterin-6-carboxylic acid can be an inhibitory agent for PDE5 protein which could be a potential drug candidate for the treatment of erectile dysfunction.

scholarly journals Tangeretin and its Derivatives: An Integrative Bioinformatic Study of Obesity and Related Immunodeficiency

2021 ◽  
pp. 247-266
Author(s):  
V. Manjunath ◽  
Kaveripakam Sai Sruthi ◽  
Sreedevi Adikay
Keyword(s):  
Immune Deficiency ◽  
In Silico ◽  
Nadh Oxidase ◽  
Biological Activities ◽  
Docking Studies ◽  
Ligand Docking ◽  
Health Concern ◽  
Obese People ◽  
In Silico Studies ◽  
Electronic Parameters

Obesity is a complex and major public health concern known to exacerbate many diseases. There are increasing evidences stating the obese people due to adiposity are getting more susceptible to immune deficiency disorders. Tangeretin is a key member of flavonoids reported to have many favourable biological activities. In search of novel leads in ameliorating obesity and related immunodeficiency, the present study is aimed at the in silico evaluation of tangeretin derivatives to assess their biological role. Initially tangeretin derivatives are designed by molecular manipulation approach.Drug likeness and bioactivity score prediction was done using Molinspiration web tool. Swiss ADME prediction and toxicological predictions were performed. In silico Molecular Docking studies were performed by employing a flexible ligand docking approach using Schrodinger on the protein targets namely leptin, Fat mass and obesity associated protein (FTO), Pancreatic lipase, Peroxisome proliferated receptor (PPARɣ) and NADH oxidase. Further the electronic parameters were computed for the best fitted ligands by DFT analysis. The evaluation of results was made based on Glide (Schrodinger) dock score. Out of 18 screened compounds, some of them showed the best docking scores with the targets when compared with the standard (Lovastatin). Particularly the two ligands (L-13 and L-8) showed the best binding score with all five targets. Moreover, DFT analysis carried out for the tangeretin and best fitted ligands (L13 and L8) substantiated the other in silico studies. These findings probably provide excellent lead candidates for the development of therapeutic drugs in combating obesity and related immune deficiency.

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