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2021 ◽  
Vol 225 ◽  
pp. 112768
Author(s):  
Marisa A. Wirth ◽  
Lars Longwitz ◽  
Marion Kanwischer ◽  
Peter Gros ◽  
Peter Leinweber ◽  
...  

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Emelda N. Okolo ◽  
David I. Ugwu ◽  
Benjamin E. Ezema ◽  
Joseph C. Ndefo ◽  
Florence U. Eze ◽  
...  

AbstractSeven chalcone derivatives were synthesized by the Claisen-Schmidt condensation. The structures of the compounds were confirmed by spectral data (Ultraviolet/visible, infrared, nuclear magnetic resonance and mass spectroscopy). The compounds were tested for their in silico and in vitro antimicrobial and antioxidant activities. The molecular docking assessments showed that all the compounds exhibited good binding affinity with the target microorganism proteins but, compounds 6e and 6g showed better binding affinity compared with the standards. The antimicrobial test revealed that all the compounds screened were active against Staphylococcus aureus and Bacillus subtilis and had minimum inhibitory concentrations (MIC) between 0.4 and 0.6 mg/mL. Compounds 6a, 6c and 6d had moderate activities on Salmonella typhi. Compounds 6b and 6c had moderate activity on Escherichia coli. Compound 6c had moderate activity on Aspergillus niger while compounds 6a and 6e had poor activity. All the compounds except compound 6e had no inhibition against Pseudomonas aeruginosa. The in-vitro antioxidant activity was assessed using ethylenediaminetetraacetate (EDTA) as the standard. Compounds 6c, 6e and 6g gave excellent inhibitory activity better than the standard. Compound 6a gave good activity at 500 μg/mL and 1000 μg/mL concentrations but, below the standard at 250 μg/mL and no inhibition at 125 μg/mL. Compound 6d had good inhibition at 500 μg/mL and 1000 μg/mL but, no inhibition at 125 μg/mL and 250 μg/mL. Compound 6b was found to be inactive in all the concentrations. Absorption, distribution, metabolism and excretion properties of the compounds were assessed using SwissADME. The results of lead likeness showed that compound 6e is a lead-like molecule.


Author(s):  
Sophi Damayanti ◽  
Khonsa Khonsa ◽  
Tasia Amelia

Viral infection is a global health problem that can cause endemic to pandemic. Compounds delivered from plants has been developed as an alternative antiviral agent. One of the plants that can be used as antiviral therapy is Ficus carica L. (figs). The aim of this research is to predict the inhibitory activity and toxicity of compounds contained in figs as an antiviral for HIV-1 using in silico method. Compounds were docked to the HIV-1 Reverse Transcriptase protein (PDB ID: 3LAL). Threedimentional structures were modeled using GaussView and optimized using Gaussian 09W. Optimized compounds were docked to the target protein using AutoDock Tools and the interaction to protein binding side were analyzed in comparison with the standard compounds. The standard compound used for the analysis nevirapine, efavirenz, and doravirine. The compound toxicity was analyzed using ECOSAR and Toxtree. Based on the results, the compounds that has similar interaction to the standard compounds were campesterol which has 4 similar hydrophobic interactions. Based on the classification of Cramer Rules for toxicity test, campesterol are classified in class 3 (high toxicity) and according to the Benigni/Bossa Rulebase classification, campesterol are negative for genotoxic and nongenotoxic carcinogenicity.Keywords: Antivirus, HIV, figs, molecular docking, toxicity


Molecules ◽  
2020 ◽  
Vol 25 (17) ◽  
pp. 3991
Author(s):  
Ninie Nadia Zulkipli ◽  
Rahimah Zakaria ◽  
Idris Long ◽  
Siti Fadilah Abdullah ◽  
Erma Fatiha Muhammad ◽  
...  

Natural products remain a popular alternative treatment for many ailments in various countries. This study aimed to screen for potential mammalian target of rapamycin (mTOR) inhibitors from Malaysian natural substance, using the Natural Product Discovery database, and to determine the IC50 of the selected mTOR inhibitors against UMB1949 cell line. The crystallographic structure of the molecular target (mTOR) was obtained from Protein Data Bank, with Protein Data Bank (PDB) ID: 4DRI. Everolimus, an mTOR inhibitor, was used as a standard compound for the comparative analysis. Computational docking approach was performed, using AutoDock Vina (screening) and AutoDock 4.2.6 (analysis). Based on our analysis, asiaticoside and its derivative, asiatic acid, both from Centella asiatica, revealed optimum-binding affinities with mTOR that were comparable to our standard compound. The effect of asiaticoside and asiatic acid on mTOR inhibition was validated with UMB1949 cell line, and their IC50 values were 300 and 60 µM, respectively, compared to everolimus (29.5 µM). Interestingly, this is the first study of asiaticoside and asiatic acid against tuberous sclerosis complex (TSC) disease model by targeting mTOR. These results, coupled with our in silico findings, should prompt further studies, to clarify the mode of action, safety, and efficacy of these compounds as mTOR inhibitors.


2020 ◽  
Vol 5 (2) ◽  
pp. 86-94
Author(s):  
Himayat Ullah ◽  
Khair Zaman ◽  
Muhammad Ismail

BenzilideneBenzylamine the derivative of Schiff bases contain azomethine group already used widely for industrial purposes and have wide range of biological activities. Benzilidene Benzylamine were synthesized by microwave irradiation reacting different aromatic and aniline purified pure crystal, 85% yield obtained reaction monitor by TLC. The Anticholinesterase activity utilized spectrophotometric Ellman assay for determination of butyrylcholinesterase and acetylcholinesterase. The synthesis compound 1 – 6 showed a wide range of inhibitory activity the compound 3((E)-N-(4-fluorobenzylidene)aniline) at 1000µg/mL, 71.62±0.74 percent inhibitory acetylcholinesterase potential while compound 6 ((E)-4 ((phenylimino)methyl) benzaldehyde) at 500 and 1000 µg/mL at IC50 show 71.68±0.22, 77.84±0.32 percent inhibitory potential comparatively greater than standard Galanthamine at 62.5µg/mL, 74.10±0.90 at IC50. The butyrylcholinesterase activity of compound 6 ((E)-4 ((phenylimino)methyl)benzaldehyde) at 1000 µg/mL, show 75.83±1.07 percent inhibitory potential which is similar to standard compound at 62.5µg/mL concentration of 75.45±0.90 percent butyrylcholinesterase inhibitory activity.


2020 ◽  
Vol 11 (1) ◽  
pp. 8141-8155

The study was aimed to evaluate improvements in insulin resistance and β-cell dysfunction by DPP-4 inhibition potential of W. somnifera (L.) Dunal root extract in type 2 diabetic rats. The experimental design was containing the in-vitro assay of chosen extract for DPP-4 inhibition, in-silico analysis of DPP-4 binding with dominating compound withaferin – A and in-vivo assays, respectively. Diabetes induction made through the administration of the corticosteroid [1.0 mg/Kg] and high sucrose diet, which was calculated by HOMA [Homeostasis model assessment]. Whereas the presence of the Withaferin – A (steroidal lactone) in extract (dominating compound of extract) was confirmed by HPLC isolation in comparison to the standard compound. Consequently, the histopathology of the pancreas and antioxidants of renal and hepatic tissues were assayed by standard methods. The chosen extract showed 77.3 % in-vitro DPP-4 inhibition and -9.18 to -6.16 KD binding energy performed with active sites of DPP-4. The corticosteroid and high sucrose feeding caused significant changes in HOMA-IR = 3.9 ±40 %, HOMA β % = 65.4±4.12 % and HOMA sensitivity = 25.5±1.2 %. The treatment of extract of WS altered significantly (𝑃 ≤ 0.001) to HOMA indices, HbA1c, insulin, and glucose levels. Consequently, significant changes were seen in the histology of pancreas and antioxidants levels in hepatic and renal tissues. Accordingly, the occurrence of withaferin-A was (dominating compound of extract) confirmed from HPLC isolation in comparison to the standard compound. The FT-IR spectra annotated the availability of potent functional groups in the extract. The results illustrated that amelioration of insulin resistance and β-cell dysfunction were conducted as per DPP-4 inhibition potential of W. somnifera root extract. Therefore, it can be concluded that W. somnifera root extract possesses withaferin -A like bioactive compounds having a capacity of DPP-4 inhibition, which can ameliorate insulin resistance and β-cell dysfunction.


2020 ◽  
Vol 20 (9) ◽  
pp. 731-737 ◽  
Author(s):  
Surriya Amin ◽  
Barkat Ullah ◽  
Mumtaz Ali ◽  
Haroon Khan ◽  
Abdur Rauf ◽  
...  

Background: Dryopteris cycadina has diverse traditional uses in the treatment of various human disorders which are supported by pharmacological studies. Similarly, the phytochemical studies of this plant led to the isolation of numerous compounds. Methodology: The present study deals with α-glucosidase inhibition of various kaempferol derivates including kaempferol-3, 4/-di-O-α- L-rhamnopyranoside 1, kaempferol-3, 5-di-O-α-L-rhamnoside 2 and kaempferol-3,7-di-O-α- L-rhamnopyranoside 3. Results: The results showed marked concentration-dependent inhibition of the enzyme when assayed at different concentrations and the IC50 values of compounds 1-3 were 137±9.01, 110±7.33, and 136±1.10 mM, respectively far better than standard compound, acarbose 290±0.54 mM. The computational studies revealed strong docking scores of these compounds and augmented the in vitro assay. Conclusion: In conclusion, the isolated kaempferol derivatives 1-3 from D. cycadina exhibited potent α- glucosidase inhibition.


Animals ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 758
Author(s):  
Donato de Nicola ◽  
Francesco Vinale ◽  
Angela Salzano ◽  
Giada d’Errico ◽  
Anastasia Vassetti ◽  
...  

This study aimed to identify potential biomarkers for early pregnancy diagnosis in buffaloes subjected to artificial insemination (AI). The study was carried out on 10 pregnant and 10 non-pregnant buffaloes that were synchronized by Ovsynch-Timed Artificial Insemination Program and have undergone the first AI. Furthermore, milk samples were individually collected ten days before AI (the start of the synchronization treatment), on the day of AI, day 7 and 18 after AI, and were analyzed by LC–MS. Statistical analysis was carried out by using Mass Profile Professional (Agilent Technologies, Santa Clara, CA, USA). Metabolomic analysis revealed the presence of several metabolites differentially expressed between pregnant and non-pregnant buffaloes. Among these, a total of five metabolites were identified by comparison with an online database and a standard compound as acetylcarnitine (3-Acetoxy-4-(trimethylammonio)butanoate), arginine-succinic acid hydrate, 5′-O-{[3-({4-[(3aminopropyl)amino]butyl}amino)propyl]carbamoyl}-2′-deoxyadenosine, N-(1-Hydroxy-2-hexadecanyl)pentadecanamide, and N-[2,3-Bis(dodecyloxy)propyl]-L-lysinamide). Interestingly, acetylcarnitine was dominant in milk samples collected from non-pregnant buffaloes. The results obtained from milk metabolic profile and hierarchical clustering analysis revealed significant differences between pregnant and non-pregnant buffaloes, as well as in the metabolite expression. Overall, the findings indicate the potential of milk metabolomics as a powerful tool to identify biomarkers of early pregnancy in buffalo undergoing AI.


2020 ◽  
Vol 17 (4) ◽  
pp. 411-417
Author(s):  
Momin Khan ◽  
Ghulam Ahad ◽  
Ajmal Khan ◽  
Sana Shah ◽  
Kanwal ◽  
...  

Background: Previous identification of N,N-diethylthiobarbiturates as potential α-glucosidase inhibitory potential prompted us to investigate the antiglycation activity of these synthetic compounds (1-25) in order to identify the lead candidates for their possible antidiabetic potential. Methods: Synthetic compounds (1-25) were evaluated for their antiglycation activity using Bovine Serum Albumin assay (BSA). Results: Compounds exhibited varying degree of inhibition in the range of IC50 = 61.16 ± 2.3 - 656.71 ± 2.5 µM as compared to the standard rutin (IC50 = 294.5 ± 1.50 µM). Among the twenty five synthetic molecules, seven compounds showed good activity in comparison with the standard. Compound 4 (IC50 = 61.16 ± 2.3 µM) having hydroxy substituents was the most active molecule of the library. This study revealed that compound 4 has dual acting antidibetic molecule. Conclusion: In conclusion, the synthetic N,N-diethylthiobarbiturates can act as lead molecules. Furthermore, synthetic variations on N,N-diethylthiobarbituric acid moiety might be helpful in generating a library of potential anti diabetic agent. Especially, compound 4 has been identified as dual acting antidiabetic agent i.e. α-glucosidase inhibitor and antiglycating agent.


2020 ◽  
Vol 66 (2 Mar-Apr) ◽  
pp. 127
Author(s):  
L. A. Martínez ◽  
R. Perera ◽  
L. Tarife

The effect of adding three different layered clays, a sodium montmorillonite and two commercial modified montmorillonites, on the morphology and molecular dynamics of natural rubber characterized by Transmission Electron Microscopy and Thermally Stimulated Depolarization Currents (TSDC) was studied. Carbon black was employed as reinforcing filler in a standard compound prepared and used for comparison purposes. The morphological results revealed that the sample with Cloisite\circledR 15A displays the highest degree of exfoliation, which suggests a stronger compatibility between the organic and inorganic phases. When the dispersion degree increases, a decrease of the activation energy was found from the quantitative analysis of the space charge dielectric relaxations.  From the qualitative analysis of the dipolar dielectric relaxations around $T_{g}$, changes in  the dielectric relaxation profile and in the peak localization were attributed to probable interactions between the nanofillers and the elastomer in the glass transition region of the NR.


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