scholarly journals In-silico Analysis of Terpenes From Mentha rotundifolia (L) As Human Angiotensin Converting Enzyme-Related Carboxypeptidase (ACE2) Inhibitors

2021 ◽  
Vol 12 (2) ◽  
pp. 1158-1161
Author(s):  
Geeta Mounika ◽  
Netala Silvia ◽  
Gondu Eswara Rao ◽  
Kotte Raju ◽  
Siva Kumar B ◽  
...  
Keyword(s):  
Angiotensin Converting Enzyme ◽  
Folk Medicine ◽  
In Silico Analysis ◽  
Converting Enzyme ◽  
Standard Drug ◽  
Beneficial Effects ◽  
Western Asia ◽  
2D And 3D ◽  
Silico Analysis ◽  
The Mediterranean Basin

The Mentha genus includes several species such as Mentha rotundifolia L., which is widely distributed around the Mediterranean basin, America and in western Asia.  The plant is recommended in folk medicine for the treatment of various diseases. It has also been used to discover biomolecules that have significant beneficial effects with fewer side effects. Mentha rotundifolia (L) leaves are potential as an antihypertensive cause of terpenes which contain in them. 36 different terpenes and terpenoids have been identified and selected from this plant.  This study evaluated the mechanism of phytoconstituents from the above plant in the inhibition of angiotensin-converting enzyme-related carboxypeptidase (ACE2) with molecular docking. Selected ligands were docked on the receptor (PDB ID: 1R4L) using Auto Dock Vina and analysed by PyMol. 2D and 3D structures of compounds were drawn by the Chem Draw program. The standard drug that has been taken for the study, lisinopril, has shown a binding affinity of -7.8 Kcal/mol. Calacorene, one of the terpenes present in the plant, has interacted with Phe274, Asp367, Glu406, Thr445, Thr371 residues of protein and produced a docking score similar to that of the standard drug Lisinopril. In the light of the results obtained, the plant studied is promising as a source of natural hypotensive agent that can be further developed as a lead molecule.

scholarly journals Structural Dissection of Viral Spike-Protein Binding of SARS-CoV-2 and SARS-CoV-1 to the Human Angiotensin-Converting Enzyme 2 (ACE2) as Cellular Receptor

Biomedicines ◽  
2021 ◽  
Vol 9 (8) ◽  
pp. 1038
Author(s):  
Deborah Giordano ◽  
Luigi De Masi ◽  
Maria Antonia Argenio ◽  
Angelo Facchiano
Keyword(s):  
Angiotensin Converting Enzyme ◽  
In Silico Analysis ◽  
Host Cells ◽  
Spike Protein ◽  
Cellular Receptor ◽  
Receptor Binding Domain ◽  
Converting Enzyme ◽  
Angiotensin Converting Enzyme 2 ◽  
The World ◽  
Silico Analysis

An outbreak by a new severe acute respiratory syndrome betacoronavirus (SARS-CoV-2) has spread CoronaVirus Disease 2019 (COVID-19) all over the world. Immediately, following studies have confirmed the human Angiotensin-Converting Enzyme 2 (ACE2) as a cellular receptor of viral Spike-Protein (Sp) that mediates the CoV-2 invasion into the pulmonary host cells. Here, we compared the molecular interactions of the viral Sp from previous SARS-CoV-1 of 2002 and SARS-CoV-2 with the host ACE2 protein by in silico analysis of the available experimental structures of Sp-ACE2 complexes. The K417 amino acid residue, located in the region of Sp Receptor-Binding Domain (RBD) of the new coronavirus SARS-CoV-2, showed to have a key role for the binding to the ACE2 N-terminal region. The R426 residue of SARS-CoV-1 Sp-RBD also plays a key role, although by interacting with the central region of the ACE2 sequence. Therefore, our study evidenced peculiarities in the interactions of the two Sp-ACE2 complexes. Our outcomes were consistent with previously reported mutagenesis studies on SARS-CoV-1 and support the idea that a new and different RBD was acquired by SARS-CoV-2. These results have interesting implications and suggest further investigations.

scholarly journals Two novel potent ACEI peptides isolated from Pinctada fucata meat hydrolysates using in silico analysis: identification, screening and inhibitory mechanisms

RSC Advances ◽  
2021 ◽  
Vol 11 (20) ◽  
pp. 12172-12182
Author(s):  
Jiao Li ◽  
Jilei Su ◽  
Min Chen ◽  
Jiao Chen ◽  
Wenping Ding ◽  
...  
Keyword(s):  
Angiotensin Converting Enzyme ◽  
In Silico ◽  
In Silico Analysis ◽  
Pinctada Fucata ◽  
Converting Enzyme ◽  
Inhibitory Mechanisms ◽  
Silico Analysis

The process of discovering potent angiotensin-converting enzyme inhibitory (ACEI) peptides.

scholarly journals Revisiting the Metabolic Capabilities of Bifidobacterium longum susbp. longum and Bifidobacterium longum subsp. infantis from a Glycoside Hydrolase Perspective

2020 ◽  
Vol 8 (5) ◽  
pp. 723
Author(s):  
Guillermo Blanco ◽  
Lorena Ruiz ◽  
Hector Tamés ◽  
Patricia Ruas-Madiedo ◽  
Florentino Fdez-Riverola ◽  
...  
Keyword(s):  
In Silico ◽  
Genetic Background ◽  
Bifidobacterium Longum ◽  
In Silico Analysis ◽  
Glycoside Hydrolases ◽  
Computational Tools ◽  
Beneficial Effects ◽  
Silico Analysis ◽  
Insight Into

Bifidobacteria are among the most abundant microorganisms inhabiting the intestine of humans and many animals. Within the genus Bifidobacterium, several beneficial effects have been attributed to strains belonging to the subspecies Bifidobacterium longum subsp. longum and Bifidobacterium longum subsp. infantis, which are often found in infants and adults. The increasing numbers of sequenced genomes belonging to these two subspecies, and the availability of novel computational tools focused on predicting glycolytic abilities, with the aim of understanding the capabilities of degrading specific carbohydrates, allowed us to depict the potential glycoside hydrolases (GH) of these bacteria, with a focus on those GH profiles that differ in the two subspecies. We performed an in silico examination of 188 sequenced B. longum genomes and depicted the commonly present and strain-specific GHs and GH families among representatives of this species. Additionally, GH profiling, genome-based and 16S rRNA-based clustering analyses showed that the subspecies assignment of some strains does not properly match with their genetic background. Furthermore, the analysis of the potential GH component allowed the distinction of clear GH patterns. Some of the GH activities, and their link with the two subspecies under study, are further discussed. Overall, our in silico analysis poses some questions about the suitability of considering the GH activities of B. longum subsp. longum and B. longum subsp. infantis to gain insight into the characterization and classification of these two subspecies with probiotic interest.

Antioxidant, Hypolipidemic and Angiotensin Converting Enzyme Inhibitory Effects of Flavonoid-rich Fraction of Hyphaene thebaica (Doum Palm) Fruits on Fat-fed Obese Wistar Rats

2019 ◽  
pp. 1-11 ◽  
Author(s):  
M. A. Abdulazeez ◽  
A. Bashir ◽  
B. S. Adoyi ◽  
A. Z. Mustapha ◽  
B. Kurfi ◽  
...  
Keyword(s):  
Angiotensin Converting Enzyme ◽  
Wistar Rats ◽  
Antioxidant Activities ◽  
Hdl Cholesterol ◽  
Standard Diet ◽  
Converting Enzyme ◽  
Inhibitory Effects ◽  
Standard Drug ◽  
Ace Activity ◽  
Palm Fruits

Aims: This study investigated the antioxidant, hypolipidemic and angiotensin converting enzyme (ACE) inhibitory effects of flavonoid-rich fraction of H. thebaica on fat-fed obese wistar rats. Study Design: Twenty-five rats were divided into 5 groups of 5 rats each: Control (standard diet, untreated), Obese control (Fat-fed, untreated), Standard control (Fat-fed, treated with 70 mg/kg Atorvastatin), Groups 4 and 5 (Fat-fed, treated with 100 and 250 mg kg-1 flavonoid-rich fraction, respectively). The rats were given high fat diet to induce obesity, after which treatment was administered for fourteen (14) days, and on the 15th day, rats were sacrificed and blood samples collected. Results: From the results, induction of obesity significantly (P<0.05) increased body weight, some lipoproteins, ACE activity, superoxide dismutase, catalase and glutathione peroxidase levels, while HDL cholesterol and malondialdehyde levels decreased. Treatment of obese rats with the standard drug, atorvastatin and flavonoid-rich fraction of H. thebaica significantly (P<0.05) decreased ACE activity, total cholesterol, triglyceride and LDL cholesterol, while HDL cholesterol and malondialdehyde increased. Conclusion: This study has demonstrated that the flavonoid-rich fraction of H. thebaica is hypolipidemic, possesses antioxidant activities, and may contain potent ACE inhibitors.

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