Synthesis, characterization, and computational study of copper bipyridine complex [Cu (C18H24N2) (NO3)2] to explore its functional properties

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Saleh S. Alarfaji ◽  
Sajjad Hussain ◽  
Abdullah G. Al-Sehemi ◽  
Shabbir Muhammad ◽  
Islam Ullah Khan ◽  
...  
Keyword(s):  
Computational Study ◽  
Coordination Complexes ◽  
Mononuclear Complex ◽  
Orthorhombic Space Group ◽  
Main Protease ◽  
Analysis Technique ◽  
Infra Red ◽  
Chemical Techniques ◽  
The Stability ◽  
Single Crystal Analysis

Abstract In the present study, copper (II) complex of 4, 4′-di-tert-butyl-2,2′-bipyridine [Cu (C18H24N2) (NO3)2], 1 is investigated through its synthesis and characterization using elemental analysis technique, infra-red spectroscopy, and single-crystal analysis. The compound 1 crystallizes in orthorhombic space group P212121. The copper atom in the mononuclear complex is hexa coordinated through two nitrogen and four oxygen atoms from bipyridine ligand and nitrate ligands. The thermal analysis depicts the stability of the entitled compound up to 170 °C, and the decomposition takes place in different steps between 170 and 1000 °C. Furthermore, quantum chemical techniques are used to study optoelectronic, nonlinear optical, and therapeutic bioactivity. The values of isotropic and anisotropic linear polarizabilities of compound 1 are calculated as 41.65 × 10−24 and 23.02 × 10−24 esu, respectively. Likewise, the static hyperpolarizability is calculated as 47.92 × 10−36 esu using M06 functional compared with para-nitroaniline (p-NA) and found several times larger than p-NA. Furthermore, the antiviral potential of compound 1 is studied using molecular docking technique where intermolecular interactions are checked between the entitled compound and two crucial proteins of SARS-CoV-2 (COVID-19). Our investigation indicated that compound 1 interacts more vigorously to spike protein than main protease (MPro) due to its better binding energy of −9.60 kcal/mol compared with −9.10 kcal/mol of MPro. Our current study anticipated that the above-entitled coordination complexes could be potential candidates for optoelectronic properties and their biological activity.

NPLs — The Solution Recipe for Albania

2015 ◽  
Vol 3 (1) ◽  
pp. 48
Author(s):  
Elona Shehu ◽  
Elona Meka
Keyword(s):  
Interest Rate ◽  
Negative Relationship ◽  
Banking System ◽  
Gdp Growth ◽  
System A ◽  
Analysis Technique ◽  
Recent Financial Crisis ◽  
The Stability ◽  
Asset Quality ◽  
Macroeconomic Determinants

The quality of the loan portfolio in Albanian banking system is facing many obstacles during the last decade. In this paper we look at possible determinants of assets quality. During the recent financial crisis commercial banks were confronted with deteriorating asset quality that threatened not only the banking industry, but also the stability of the entire financial system. This study aims to examine the correlation between non-performing loans and the macroeconomic determinants in Albania during the last decade. NPLs are considered to be of a high importance as they represent the high risk exposure of banking system. A solid bank with healthy assets increases the market efficiency. Our approach is based on a panel data regression analysis technique from 2005-2015. Within this methodology this study finds robust evidence on the existing relationship between lending interest rate, real GDP growth and NPLs. We expect to find a negative relationship between lending interest rate and asset quality. Further we assume an inverse relationship between GDP growth and non-performing loans, suggesting that NPLs decrease if the economy is growing. Furthermore this study proposes a solution platform, which looks deeper into the possibility of creating a secondary active market for troubled loans, restructuring the banking system or implementing the Podgorica model. This research paper opens a new lieu of discussion in terms of academic debates and decision-making policies.

Destabilizing the Structural Integrity of SARS-CoV2 Receptor Proteins by Curcumin Along with Hydroxychloroquine: An Insilco Approach for a Combination Therapy

2020 ◽  
Author(s):  
Akhileshwar Srivastava ◽  
Divya Singh
Keyword(s):  
Binding Energy ◽  
Combination Therapy ◽  
Receptor Binding ◽  
Structural Integrity ◽  
Binding Domain ◽  
Receptor Binding Domain ◽  
Receptor Proteins ◽  
Main Protease ◽  
The Stability ◽  
Therapeutic Activities

Presently, an emerging disease (COVID-19) has been spreading across the world due to coronavirus (SARS-CoV2). For treatment of SARS-CoV2 infection, currently hydroxychloroquine has been suggested by researchers, but it has not been found enough effective against this virus. The present study based on in silico approaches was designed to enhance the therapeutic activities of hydroxychloroquine by using curcumin as an adjunct drug against SARS-CoV2 receptor proteins: main-protease and S1 receptor binding domain (RBD). The webserver (ANCHOR) showed the higher protein stability for both receptors with disordered score (<0.5). The molecular docking analysis revealed that the binding energy (-24.58 kcal/mol) of hydroxychloroquine was higher than curcumin (-20.47 kcal/mol) for receptor main-protease, whereas binding energy of curcumin (<a>-38.84</a> kcal/mol) had greater than hydroxychloroquine<a> (-35.87</a> kcal/mol) in case of S1 receptor binding domain. Therefore, this study suggested that the curcumin could be used as combination therapy along with hydroxychloroquine for disrupting the stability of SARS-CoV2 receptor proteins

scholarly journals Repurposing of renin inhibitors as SARS-COV-2 main protease inhibitors: A computational study

Virology ◽  
2021 ◽  
Vol 554 ◽  
pp. 48-54
Author(s):  
Rana H. Refaey ◽  
Mohamed K. El-Ashrey ◽  
Yassin M. Nissan
Keyword(s):  
Protease Inhibitors ◽  
Computational Study ◽  
Renin Inhibitors ◽  
Main Protease

scholarly journals A Computational and Literature-Based Evaluation for a Combination of Chiral Anti-CoV Drugs to Block and Eliminate SARS-CoV-2 Safely

2021 ◽  
Author(s):  
Mohd. Suhail
Keyword(s):  
Side Effects ◽  
Jc Virus ◽  
Computational Study ◽  
Human Cells ◽  
The Body ◽  
Binding Affinities ◽  
Chiral Drugs ◽  
Main Protease ◽  
The World ◽  
Second Wave

<p><a>It has been a great challenge for scientists to develop an anti-covid drug/vaccine with fewer side effects, since the coronavirus began. Of course, the prescription of chiral drugs (chloroquine or hydroxychloroquine) has been proved wrong because these chiral drugs neither kill the virus nor eliminate it from the body, but block SARS-CoV-2 from binding to human cells. Another hurdle in front of the world, is not only the positive test of the patient recovered from coronavirus but also the second wave of Covid 19. Hence, the word demands such a drug or drug combination which not only prevents the entry of SARS-CoV-2 in the human cell but also eliminates it or its material from the body completely. The presented computational study explains (i) why the prescription of chiral drugs was not satisfactory (ii) what types of modification can make their prescription satisfactory (iii) the mechanism of action of chiral drugs (chloroquine and hydroxychloroquine) to block SARS-CoV-2 from binding to human cells, and (iv) the strength of mefloquine to eliminate SARS-CoV-2. As the main protease (M<b><sup>pro</sup></b>) of microbes is considered as an effective target for drug design and development, the binding affinities of mefloquine with the main proteases (M<sup>pros</sup>) of JC virus and SARS-CoV-2, were calculated, and then compared to know the eliminating strength of mefloquine against SARS-CoV-2. The main protease (M<sup>pro</sup>) of JC virus was taken because mefloquine has already shown a tremendous result of eliminating it from the body. The current study includes the docking results and literature data in support of the prescription of a combination of S-(+)-hydroxychloroquine and (+) mefloquine. Besides, the presented study also confirms that the prescription of only hydroxychloroquine would not be so effective as in combined form with mefloquine.</a></p>

scholarly journals ACTIVITY SCREENING AND STRUCTURE MODIFICATION OF ARTOCARPIN AGAINST ACE2 AND MAIN PROTEASE THROUGH IN SILICO METHOD

2021 ◽  
pp. 192-198
Author(s):  
MUHAMMAD FAUZI ◽  
ARIS FADILLAH ◽  
FAUZI RAHMAN ◽  
JUWITA RAMADHANI ◽  
KARINA ERLIANTI ◽  
...  
Keyword(s):  
Antiviral Activity ◽  
In Silico ◽  
Docking Simulation ◽  
Positive Control ◽  
Hydroxyl Group ◽  
Artocarpus Altilis ◽  
Main Protease ◽  
Activity Screening ◽  
The Stability ◽  
The Right

Objective: SARS-CoV-2 is a type of coronavirus that causes COVID-19 disease. Currently, the right and effective drug for the treatment of COVID-19 has not been found. Artocarpin in the breadfruit plant (Artocarpus altilis), which was tested, has been shown to have antiviral activity. However, artocarpin has a hydroxyl group that can undergo oxidation within a certain time, thereby reducing the stability of the compound and non-specific antiviral activity. Methods: In this study, the structural modification of artocarpin was carried out to obtain compounds with anticoronavirus activity with good physicochemical properties. This research was conducted in silico, including molecular docking simulation, bioavailability prediction, and preADMET. Results: The top 20 modified compounds were selected from each target's top 3 compounds, which had better bond energies compared to the positive control. These 3 compounds have the potential to inhibit ACE2 and Mpro receptors and 1 compound are better at inhibiting both. Conclusion: From the results of the research conducted, we conclude that the 3 best compounds can be potential candidates that can be developed as COVID-19 therapy.

scholarly journals Sterically Stabilized Multilayer Graphene Nanoshells for Inkjet Printed Resistors

2021 ◽  
Vol 2 (3) ◽  
pp. 394-412
Author(s):  
Michael Orrill ◽  
Dustin Abele ◽  
Michael J. Wagner ◽  
Saniya LeBlanc
Keyword(s):  
Printed Electronics ◽  
Geometric Model ◽  
Multilayer Graphene ◽  
Carbon Nanomaterial ◽  
Post Process ◽  
Analysis Technique ◽  
Adsorption Analysis ◽  
Interparticle Potentials ◽  
The Stability ◽  
Printed Patterns

In the field of printed electronics, there is a pressing need for printable resistors, particularly ones where the resistance can be varied without changing the size of the resistor. This work presents ink synthesis and printing results for variable resistance, inkjet-printed patterns of a novel and sustainable carbon nanomaterial—multilayer graphene nanoshells. Dispersed multilayer graphene nanospheres are sterically stabilized by a surfactant (Triton X100), and no post-process is required to achieve the resistive functionality. A surface tension-based adsorption analysis technique is used to determine the optimal surfactant dosage, and a geometric model explains the conformation of adsorbed surfactant molecules. The energetic interparticle potentials between approaching particles are modeled to assess and compare the stability of sterically and electrostatically stabilized multilayer graphene nanoshells. The multilayer graphene nanoshell inks presented here show a promising new pathway toward sustainable and practical printed resistors that achieve variable resistances within a constant areal footprint without post-processing.

scholarly journals High-resolution structure of an α-spectrin SH3-domain mutant with a redesigned hydrophobic core

2010 ◽  
Vol 66 (9) ◽  
pp. 1023-1027 ◽  
Author(s):  
Ana Cámara-Artigas ◽  
Monserrat Andújar-Sánchez ◽  
Emilia Ortiz-Salmerón ◽  
Celia Cuadri ◽  
Eva S. Cobos ◽  
...  
Keyword(s):  
Structural Information ◽  
Sh3 Domain ◽  
Hydrophobic Core ◽  
Orthorhombic Space Group ◽  
Cell Parameters ◽  
High Resolution Structure ◽  
Model Protein ◽  
Distal Loop ◽  
Modular Domain ◽  
The Stability

The α-spectrin SH3 domain (Spc-SH3) is a small modular domain which has been broadly used as a model protein in folding studies and these studies have sometimes been supported by structural information obtained from the coordinates of Spc-SH3 mutants. The structure of B5/D48G, a multiple mutant designed to improve the hydrophobic core and as a consequence the protein stability, has been solved at 1 Å resolution. The crystals belonged to the orthorhombic space groupP212121, with unit-cell parametersa= 24.79,b= 37.23,c= 62.95 Å. This mutant also bears a D48G substitution in the distal loop and this mutation has also been reported to increase the stability of the protein by itself. The structure of the B5/D48G mutant shows a highly packed hydrophobic core and a more ordered distal loop compared with previous Spc-SH3 structures.

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