scholarly journals In-Silico Investigation on Chloroquine Derivatives: A Potential Anti-COVID-19 Main Protease

2021 ◽  
Vol 12 (6) ◽  
pp. 8492-8501
Keyword(s):  
Molecular Weight ◽  
Molecular Docking ◽  
Quantum Chemical ◽  
The Other ◽  
Log P ◽  
Ability To Act ◽  
Main Protease ◽  
The Common ◽  
Molecular Compounds ◽  
Better Than

SARS-CoV-2 (Covid 19) continues to be a great threat to lives globally as it causes illnesses such as the common cold, severe acute respiratory syndrome and spreads easily among people. In this work, thirteen molecular compounds were studied via quantum chemical calculations, molecular docking, and dynamic simulation, and ADMET (absorption, distribution, metabolism, excretion, and toxicity). The obtained descriptors (Log P, HBA, HBD, and molecular weight) showed that the studied compounds have the ability to act as a drug. Thus, it was detected that all the studied selected compounds possess a better tendency to inhibit main coronavirus protease; however, compound C1 has a higher tendency to inhibit main coronavirus protease than the other compounds, including the standard (Chloroquine). ADMET properties of compound C1 proved that the predicted ADMET level was better than the ADMET properties of the referenced drug.

scholarly journals Theoretical Evaluation of Potential Anti-Alanine Dehydrogenase Activities of Acetamide Derivatives

2021 ◽  
Vol 12 (6) ◽  
pp. 7469-7477
Keyword(s):  
Quantum Chemical ◽  
Causes Of Death ◽  
The Other ◽  
Log P ◽  
Theoretical Evaluation ◽  
Ability To Act ◽  
Docking Method ◽  
Molecular Compounds ◽  
Better Than ◽  
Molecular Docking Method

Tuberculosis is an airborne communicable syndrome, which has been observed to be among the top ten (10) causes of death worldwide. This work studied eleven molecular compounds via quantum chemical calculations, molecular docking method, and ADMET (absorption, distribution, metabolism, excretion, and toxicity). The selected obtained descriptors (Log P, HBA, HBD, and molecular weight) showed that the studied compounds have the ability to act drug-like. Compound D inhibited far better than the other studied ligands as well as the standard. ADMET properties of compound D proved that the predicted ADMET level was closer to the ADMET properties of the referenced drug (Isoniazid).

scholarly journals Discovery of alliin as a putative inhibitor of the main protease of SARS-CoV-2 by molecular docking

BioTechniques ◽  
2020 ◽  
Vol 69 (2) ◽  
pp. 108-112 ◽  
Author(s):  
Bijun Cheng ◽  
Tianjiao Li
Keyword(s):  
Molecular Docking ◽  
Pharmaceutical Compounds ◽  
The Novel ◽  
Important Target ◽  
Main Protease ◽  
Docking Method ◽  
Life Threatening ◽  
Novel Coronavirus ◽  
Better Than ◽  
Molecular Docking Method

The outbreak of viral pneumonia caused by the novel coronavirus SARS-CoV-2 that began in December 2019 caused high mortality. It has been suggested that the main protease (Mpro) of SARS-CoV-2 may be an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. Remdesivir, ritonavir and chloroquine have all been reported to play a role in suppressing SARS-CoV-2. Here, we applied a molecular docking method to study the binding stability of these drugs with SARS-CoV-2 Mpro. It appeared that the ligand–protein binding stability of the alliin and SARS-CoV-2 Mpro complex was better than others. The results suggested that alliin may serve as a good candidate as an inhibitor of SARS-CoV-2 Mpro. Therefore, the present research may provide some meaningful guidance for the prevention and treatment of SARS-CoV-2.

Study on Preparation and Property of Drug Loading of AZM-PCL Nanoparticels

2011 ◽  
Vol 121-126 ◽  
pp. 1764-1768
Author(s):  
Li Li Ruan ◽  
Da Xin Wang ◽  
You Wei Zhang ◽  
Jiong Xin Zhao ◽  
Min Wu Wang ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Size Distribution ◽  
Organic Solvents ◽  
Drug Loading ◽  
Average Diameter ◽  
Preparation Condition ◽  
The Other ◽  
Distribution Index ◽  
Model Drug ◽  
Better Than

This study was to prepare polycaprolactone (PCL) nanoparticles. The biodegradable PCL was used as the carrier, and Azithromycin (AZM) was used as the model drug. AZM-PCL nanoparticles (AZM-PCL-NPS) were prepared by desolvation method. The effect of preparation condition: concentration of PCL, molecular weight of PCL, organic solvents, dosage ratio and so on, were specially noted and compared. A homogeneous size distribution and good dispersion were observed, the average diameter was around 70~400 nm, and the distribution index was 0.036~0.136. The drug loading reached 27.69 %, and the efficiency of encapsulation reached as high as 93.25%. The results were better than the other similar researches, this preparation way was successful.

scholarly journals Molecular Docking and Molecular Dynamics Studies of SARS-CoV-2 Inhibitors: Crocin, Digitoxigenin, Beta-Eudesmol and Favipiravir: Comparative Study

2021 ◽  
Vol 12 (4) ◽  
pp. 5591-5600
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Molecular Dynamics Simulation ◽  
Comparative Study ◽  
Active Site ◽  
Antiviral Treatment ◽  
Docking Study ◽  
The Other ◽  
Dynamics Simulation ◽  
Main Protease

In this study, Crocin, Digitoxigenin, Beta-Eudesmol, and Favipiravir were docked in the active site of SARS-CoV-2 main protease (PDB code: 6LU7). The docking study was followed by Molecular Dynamics simulation. The result indicates that Crocin and Digitoxigenin are the structures with the best affinity in the studied enzyme's binding site. Still, Molecular Dynamics simulation showed that Digitoxigenin is the molecule that fits better in the active site of the main protease. Therefore, this molecule could have a more potent antiviral treatment of COVID-19 than the other three studied compounds.

scholarly journals Molecular Docking Reveals the Potential of Aliskiren, Dipyridamole, Mopidamol, Rosuvastatin, Rolitetracycline and Metamizole to Inhibit COVID-19 Virus Main Protease

2020 ◽  
Author(s):  
Omar Aly
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Drug Repurposing ◽  
Binding Mode ◽  
Type I ◽  
Catalytic Center ◽  
Protease Enzyme ◽  
Main Protease ◽  
Renin Inhibition ◽  
Better Than

<p>Drug repurposing is a fast way to rapidly discover a drug for clinical use. In such circumstances of the spreading of the highly contagious COVID-19, searching for already known drugs is a worldwide demand. In this study, many drugs were evaluated by molecular docking. Among the test compounds, aliskiren (the best), dipyridamole, mopidamol and rosuvastatin showed higher energies of binding than that of the co-crystallized ligand N3 with COVID-19 main protease M<sup>pro</sup>. Rolitetracycline showed the best binding with the catalytic center of the protease enzyme through binding with CYS 145 and HIS 41. Metamizole showed about 86 % of the binding energy of the ligand N3 while the protease inhibitor darunavir showed little bit lower binding energy than N3. These results are promising for using these drugs in the treatment and management of the spreading of COVID-19 virus. Also, it could stimulate clinical trials for the use of these drugs by systemic or <b>inhalation</b> route.</p><p></p><p>The results stimulate the evaluation of these drugs as anti COVID-19 especially aliskiren which showed the highest score of binding with the binding site of N3. This will be added to its renin inhibition and advantage of renin inhibition and possibility of the reduced expression of ACE2[12]. Dipyridamole and mopidamol showed a potential to be more M<sup>pro </sup>inhibitor than ligand N3 and darunavir. Also, dipyridamole has the property of antiviral activity beside its use to decrease the hypercoagulabilty that happens due to COVID infection in addition to the property of promoting type I interferon (IFN) responses and protect mice from viral pneumonia [30]. Rolitetracycling is an amazing in its binding mode in the active site of the protease pocket it seemed as it is tailored to be buried in that pocket. Mopidamol and rosuvastatin are slightly better than the co-crystallized ligand N3 and darunavir in binding mode which nominate the as COVID-19 protease inhibitors. Hopefully this study will help in the repurposing a drug for the treatment of COVID-19.</p><p></p>

scholarly journals Immunoelectrophoretic study on common antigens of São Lourenço da Mata and Belo Horizonte strains of Schistosoma mansoni adult worms and Biomphalaria snails

1992 ◽  
Vol 34 (1) ◽  
pp. 49-54
Author(s):  
José Valfrido de Santana ◽  
Yuzuru Iwanaga ◽  
Adriana Maria da Silva Telles ◽  
Maria Risoleta da Silva ◽  
José Felipe Gonçalves ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Schistosoma Mansoni ◽  
Adult Worm ◽  
Biomphalaria Glabrata ◽  
The Other ◽  
Infection Rates ◽  
Crude Extracts ◽  
The Common ◽  
Belo Horizonte ◽  
Common Antigens

Immunoelectrophoretic studies on common antigens were carried out by using rabbits sera immunized against São Lourenço da Mata and Belo Horizonte strains of Schistosoma mansoni adult worms and antigens of Biomphalaria glabrata pigmented (Jaboatão - PE); B. glabrata albino (Belo Horizonte - MG) and B. straminea (São Lourenço da Mata, PE). Furthermore, the reverse approach was proceeded, namely, sera anti Biomphalaria snails produced in rabbits were tested against both strains of Schistosoma adult worm antigens. The analysis of the common antigens between the SLM strains of S. mansoni adult worm and B. glabrata pigmented showed 8 to 9 precipitin bands, 3 bands with B. glabrata albino and only 1 band with B. straminea crude extracts. On the other hand, the BH strain of S. mansoni adult worm antisera produced 6 to 7 bands with B. glabrata pigmented, 5 bands with B. glabrata albino and 1 band with B. straminea antigenic extract. Biomphalaria snails crude extracts were fractionated by Sephadex G-100 column and three fractions were collected from each snail strain. The fractions were tested with anti SLM and BH strains of S. mansoni adult worm sera by immunoelectrophoresis. The common antigens fractionated from Biomphalaria snails crude extracts and those found for both strains of S. mansoni adult worm mostly existed in the first fraction and they were estimated to have molecular weight over 158,000 daltons. In our laboratory, it was found a relationship between the antigenic similarities and experimental infection rates of S. mansoni towards Biomphalaria snails so that more bands were seen with increasing infection rates of S. mansoni.

scholarly journals Molecular Docking Reveals the Potential of Aliskiren, Dipyridamole, Mopidamol, Rosuvastatin, Rolitetracycline and Metamizole to Inhibit COVID-19 Virus Main Protease

2020 ◽  
Author(s):  
Omar Aly
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Drug Repurposing ◽  
Binding Mode ◽  
Type I ◽  
Catalytic Center ◽  
Protease Enzyme ◽  
Main Protease ◽  
Renin Inhibition ◽  
Better Than

<p>Drug repurposing is a fast way to rapidly discover a drug for clinical use. In such circumstances of the spreading of the highly contagious COVID-19, searching for already known drugs is a worldwide demand. In this study, many drugs were evaluated by molecular docking. Among the test compounds, aliskiren (the best), dipyridamole, mopidamol and rosuvastatin showed higher energies of binding than that of the co-crystallized ligand N3 with COVID-19 main protease M<sup>pro</sup>. Rolitetracycline showed the best binding with the catalytic center of the protease enzyme through binding with CYS 145 and HIS 41. Metamizole showed about 86 % of the binding energy of the ligand N3 while the protease inhibitor darunavir showed little bit lower binding energy than N3. These results are promising for using these drugs in the treatment and management of the spreading of COVID-19 virus. Also, it could stimulate clinical trials for the use of these drugs by systemic or <b>inhalation</b> route.</p><p></p><p>The results stimulate the evaluation of these drugs as anti COVID-19 especially aliskiren which showed the highest score of binding with the binding site of N3. This will be added to its renin inhibition and advantage of renin inhibition and possibility of the reduced expression of ACE2[12]. Dipyridamole and mopidamol showed a potential to be more M<sup>pro </sup>inhibitor than ligand N3 and darunavir. Also, dipyridamole has the property of antiviral activity beside its use to decrease the hypercoagulabilty that happens due to COVID infection in addition to the property of promoting type I interferon (IFN) responses and protect mice from viral pneumonia [30]. Rolitetracycling is an amazing in its binding mode in the active site of the protease pocket it seemed as it is tailored to be buried in that pocket. Mopidamol and rosuvastatin are slightly better than the co-crystallized ligand N3 and darunavir in binding mode which nominate the as COVID-19 protease inhibitors. Hopefully this study will help in the repurposing a drug for the treatment of COVID-19.</p><p></p>

scholarly journals Binding Ability Studies of Arginine, Citrulline, N-Acetyl Citrulline and Thiocitrulline with SARS Cov-2 Main Protease Using Molecular Docking Studies

2020 ◽  
Author(s):  
Ramesh Thimmasandra Narayan
Keyword(s):  
Molecular Docking ◽  
Active Sites ◽  
Docking Studies ◽  
The Other ◽  
Binding Affinities ◽  
Binding Ability ◽  
Molecular Docking Studies ◽  
Main Protease ◽  
Structural Analogues ◽  
Preferential Binding

<p><b>To</b></p> <p><b>Editor in Chief</b></p> <p><b>Chemarxiv</b><b></b></p> <p> </p> <p><b>Respected Sir/Madam</b> </p> <p> </p> <p><b>Subject</b>: submission of preprint of an article to ChemRxiv on molecular docking studies of arginine and its structural analogues on COV-19 for publication.</p> <p> </p> <p>I am herewith submitting the preprint of an article entitled “<b>Binding ability studies of arginine, citrulline, N-acetyl citrulline and thiocitrulline with SARS Cov-2 main protease using molecular docking studies.</b>” for publication as preprint in “ChemRxiv”.</p> <p>In this paper the binding abilities of arginine, citrulline, N-acetyl citrulline and thiocitrulline with SARS-COV-2 protease have been examined using molecular docking studies. The ligands used for docking has moderate binding affinity to active sites of main protease in terms of values. The binding affinities of these ligands are in the range of -3.1 to -5.1 kcal mol<sup>-1</sup>. All the ligands bind selectively to Cys-145 and also to other amino acids surrounding to it in the main protease. Of which arginine forms less number of weaker bonds compared to the other ligands, it by itself is a precursor for the formation of citrulline analogues with in the cell. Major advantage of using the above ligands is that in addition to its preferential binding these molecules also have the ability to enhance the immunity of the cells by the generation of nitric oxide in presence of enzymes thereby protecting them. Our results show that N-acetyl citrulline, citrulline, thiocitrulline and arginine may be used as a supplement during the treatment of SARS-COV-2.</p> <p> I request your good self to kindly accept the article and get it published as pre-print in your esteemed ChemRxiv. </p> <p>Thanking you</p> <p> </p> <p>With regards</p> <p> </p> <p>Ramesh T N</p> <p>([email protected])</p>

scholarly journals Utilization of spruce (Picea abies [L.] Karst.) and beech (Fagus sylvatica L.) wood in plywood production using different processing pressures

2014 ◽  
Vol 60 (No. 12) ◽  
pp. 495-499
Author(s):  
P. Král ◽  
P. Klímek
Keyword(s):  
Picea Abies ◽  
Fagus Sylvatica ◽  
Longitudinal Direction ◽  
The Other ◽  
Levels Of Processing ◽  
Bending Properties ◽  
Laboratory Conditions ◽  
Fagus Sylvatica L ◽  
The Common ◽  
Better Than

In this research the spruce plywood board and combined spruce-beech plywood board were prepared in laboratory conditions using two levels of processing pressure. The bending properties in perpendicular and longitudinal direction were measured and compressibility and density were specified. Considering the obtained results, there was found an overall increase of the bending properties in spruce plywood manufactured by the higher pressure and a decline of properties perpendicular to the grain in combined spruce-beech plywood board. On the other hand, combined spruce-beech plywood boards produced by the common processing pressure performed better than both types of spruce plywood. &nbsp;

scholarly journals Pragmatic study: Iraqi EFL Learners' Performance in

2019 ◽  
Vol 58 (1) ◽  
pp. 55-66
Author(s):  
Haqi Ismaaeel Ghanim
Keyword(s):  
English Language Learners ◽  
Language Learners ◽  
English Language ◽  
The Other ◽  
Diagnostic Approach ◽  
Cognitive Level ◽  
Efl Learners ◽  
The Common ◽  
The One ◽  
Better Than

     The study deals with adverbial movements as one of the common methods in the origin of the English language on the one hand, and because it is problematic for learners of English language on the other hand. The study assumes that Iraqi learners face difficulties in using these adverbial. Their performance at the cognitive level is better than the productive level. The hypotheses were varied through the adoption of a diagnostic approach to ten questions. The research was carried out on a sample of 190 students from the English language learners. Where the answers to the topics were collected and analyzed to extract the results of the study: The results indicated that students do not have difficulty in using English. and the subjects’ responses have been collected and analyzed in order to draw the findings of this study

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