2019-nCoV is a novel coronavirus was isolated and identified in 2019 in Wuhan, China. On 17th February and according to world health organization, a number of 71 429 confirmed cases worldwide, among them 2162 new cases recorded in the last 24 hours. There is no drug or vaccine for human and animal coronavirus. The inhibition of 3CL hydrolase enzyme provides a promising therapeutic principle for developing treatments against CoViD-19. The 3CLpro (Mpro) known for involving in counteracting the host innate immune response. This work presents the inhibitory effect of some natural compounds against 3CL hydrolase enzyme, and explain the main interactions in inhibitor-enzyme complex. Molecular docking study carried out using Autodock Vina. By screening several molecules, we identified three candidate agents that inhibit the main protease of coronavirus. Hispidin, lepidine E, and folic acid bound tightly in the enzyme, strong hydrogen bonds have been formed (1.69-1.80Å) with the active site residues. This study provides a possible therapeutic strategy for CoViD-19.
Objective:
The present study is carried out to screen the anticholinesterase effect of the total alkaloids of L. sativum seeds and other plants, and studied the ability of Lepidine B to inhibit AChE, BuChE, BACE and MAGL. and the main interactions in inhibitor-enzyme complex.
Method:
Inhibitory effect extracts from Lepidium sativum, Juniperus phoenicea and Juniperus oxycedrus on acetylcholinesterase using Ellman method have been investigated using Donepezil as positive control. Molecular docking study carried out using Autodock vina. The structures of studied molecules Lepidine B, Galantamine and Donepezil were obtained from PubChem database and Protein databank.
Results:
Alkaloidal extract of Lepidium sativum and ethyl acetate extracts of Juniperus phoenicea and Juniperus oxycedrus exhibit a strong acetylcholinesterase inhibitory activity with IC50 values of 0.59 ± 0.04, 0.57 ± 0.00 and 0.49 ± 0.00 mg/mL, respectively using Donepezil <0.25 mg/mL as positive control. The major component of alkaloid of L. sativum, Lepidine B bind so tightly to AChE and BuChE as much as galantamine and donepezil. We suggest that Lepidine B is a non-competitive inhibitory by interacting with PAS of AChE and BuChE, therefore it is capable to prevent the HuAChE-induced Aβ aggregation. We have found significant interactions in the Lepidine B-BACE and Lepidine B-MAGL complexes.
Conclusion:
The docking study indicate that Lepidine B is a promising anti-AD drug and might become a drug candidate to prevent Alzheimer's disease due to its multiple roles as potent inhibitor for AChE, BuChE, BACE and MAGL, also inhibitor for Aβ fibrillogenesis. No previous results about the inhibitory effect Lepidine B on the AChE, BuChE, β secretase and monoacylglycerol lipase have been reported.
These observations support a higher intake of dietary folate, and febuxostat for losing weight to decrease NTD risk and prevent hyperuricemia and recurrent gout attacks.
Background and Objective:
Lipase inhibitors have gained great interest because they could
help in the therapy of many diseases, however, unfortunately, only a few drugs are currently available
on the market. Therefore, the aim of this work was to evaluate for the first time the lipase inhibition
effect of Thapsia garganica extracts from seeds, leaves and roots.
Methods:
Polyphenols and flavonoids contents were determined using spectrophotometric method.
Inhibitory activity of ethyl acetate extracts from seeds, leaves and roots of T. garganica against Candida
rugosa lipase was determined. To uncover the active constituents responsible for this anti-lipase
activity, further investigations were performed by employing theoretical docking simulations, using
AutoDock Vina program to discuss the nature of interactions and the inhibition mechanism by major
bioactive compounds synthesized by this plant.
Results:
Seeds, leaves and roots extracts of T. garganica showed appreciable contents of polyphenols
and flavonoids which is most in seeds extract with 2.90±0.02mg GAE/gdw and 1.53±0.05mg QE/gdw,
respectively. Hence, their inhibitory activities against Candida rugosa lipase were determined as IC50
of 1.19mg/ml, 1.96mg/ml and 1.87mg/ml, respectively. Docking simulations have shown that
nortribolid and tribolid are best inhibitors for both lipases (Candida rugosa and human pancreatic lipases).
Conclusion:
Testing the anti-lipase activity of the ethyl acetate extracts of T. garganica revealed a
potent lipase inhibition activity, which suggests the use of these molecules as anti-obesity drugs.
Background:
Essential oils have been used for centuries. EOs are gaining increasing interest
because of their acceptance by consumers and their safe status. For the first time, the effect of
essential oils on the inhibition of lipases has been investigated in this work.
Objective:
We aimed in this study to investigate in vitro the inhibitory effects of the three essential
oils of most used spices: Peppermint (Mentha piperita L.), cinnamon (Cinnamomum zeylanicum L.)
and Cloves (Syzygium aromaticum L. Merr. et Perry) against Candida rugose lipase. In silico studies
using molecular docking have been achieved to study the inhibition mechanism of major compounds
of EO: menthol, carvacrol, eugenol and cinnamylaldehyde toward CRL.
Methods:
The inhibitory effect of three essential oils were determined by candida rugosa enzyme and pNP-L
as substrate using spectrophotometry. Autodock vina was used for molecular docking with 50 runs.
Results:
We have found that these essential oils have a strong inhibitory effect with IC50 values
1.09, 1.78 and 1.13 mg/ml compared with Orlistat 0.06 mg/ml. The results show competitive inhibition
for the three major compounds Menthol, Carvacrol and Eugenol with uncompetitive inhibition
for Cinnamaldehyde. Different repetition ratios of hydrogen bonds and hydrophobic interactions
were observed. The saved interactions were with His449, Ser209, Gly123, Gly124 and Phe344 for
all molecules.
Conclusion:
These observations support using and considering essential oils and their major compounds
as good sources for design new drugs to treat candidiasis and other diseases related to Lipases.
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