Synthesis, molecular docking calculation, fluorescence and bioimaging of mitochondria-targeted ratiometric fluorescent probes for sensing hypochlorite in vivo

2021 ◽  
Author(s):  
Ling Huang ◽  
Wanting Su ◽  
Yuping Zhao ◽  
Jingting Zhan ◽  
Weiying Lin
Keyword(s):  
Molecular Docking ◽  
Binding Energy ◽  
Fluorescent Probe ◽  
Fluorescent Probes ◽  
Spectral Properties ◽  
High Binding Energy ◽  
High Binding ◽  
Docking Calculation

A novel mitochondria-targeted ratio fluorescent probe Mi-OCl-RP was constructed. High binding energy may explain the mitochondria selectivity of the probe. The probe has excellent spectral properties and as a robust tool for monitoring OCl−in vivo.

scholarly journals In-Silico Molecular Docking Show Mitocurcumin can Potentially Block Innate Immune Evasion Mechanism of SARS-CoV-2 and Enhance Viral Load Clearance

2020 ◽  
Author(s):  
Debojyoti Pal ◽  
Rahul Checker ◽  
Vijay Kutala ◽  
Santosh Sandur
Keyword(s):  
Molecular Docking ◽  
Viral Load ◽  
Binding Energy ◽  
Hydrophobic Interactions ◽  
Donor Site ◽  
Innate Immune ◽  
High Binding Energy ◽  
Hydrogen Bond Interaction ◽  
High Binding ◽  
Critical Residues

In the present work, we have employed a molecular docking approach to study the ability of mitocurcumin (MC), a triphenyl phosphonium conjugated curcumin derivative, to inhibit SARS-CoV-2 infection. Computational analysis revealed that MC can bind strongly to SARS-CoV-2 ADP Ribose Phosphatase (NSP3) with high binding energy of -10.3 kcal/mol and to SARS-CoV-2 methyltransferase (NSP10-NSP16 complex) with a high binding energy of -10.4 kcal/mol. We found that MC interacts with critical residues of viral NSP3 macro-domain, known to suppress host immune response, through hydrophobic interactions and occupies its active site. Furthermore, MC interacts with the critical residues of NSP10-NSP16 complex, known to prevent innate immune detection of viral mRNA, through hydrophobic and hydrogen bond interaction and occupies the methyl group donor site. MC is also found to bind to main protease of SARS-CoV-2 and may potentially act as an inhibitor of the viral protease. In conclusion, MC can potentially inhibit the activity of multiple SARS-CoV-2 proteins and may accentuate the innate immune system mediated clearance of viral load resulting in improved clinic outcome in COVID-19 patients.

scholarly journals In-Silico Molecular Docking Show Mitocurcumin can Potentially Block Innate Immune Evasion Mechanism of SARS-CoV-2 and Enhance Viral Load Clearance

2020 ◽  
Author(s):  
Debojyoti Pal ◽  
Rahul Checker ◽  
Vijay Kutala ◽  
Santosh Sandur
Keyword(s):  
Molecular Docking ◽  
Viral Load ◽  
Binding Energy ◽  
Hydrophobic Interactions ◽  
Donor Site ◽  
Innate Immune ◽  
High Binding Energy ◽  
Hydrogen Bond Interaction ◽  
High Binding ◽  
Critical Residues

In the present work, we have employed a molecular docking approach to study the ability of mitocurcumin (MC), a triphenyl phosphonium conjugated curcumin derivative, to inhibit SARS-CoV-2 infection. Computational analysis revealed that MC can bind strongly to SARS-CoV-2 ADP Ribose Phosphatase (NSP3) with high binding energy of -10.3 kcal/mol and to SARS-CoV-2 methyltransferase (NSP10-NSP16 complex) with a high binding energy of -10.4 kcal/mol. We found that MC interacts with critical residues of viral NSP3 macro-domain, known to suppress host immune response, through hydrophobic interactions and occupies its active site. Furthermore, MC interacts with the critical residues of NSP10-NSP16 complex, known to prevent innate immune detection of viral mRNA, through hydrophobic and hydrogen bond interaction and occupies the methyl group donor site. MC is also found to bind to main protease of SARS-CoV-2 and may potentially act as an inhibitor of the viral protease. In conclusion, MC can potentially inhibit the activity of multiple SARS-CoV-2 proteins and may accentuate the innate immune system mediated clearance of viral load resulting in improved clinic outcome in COVID-19 patients.

scholarly journals Synthetic spirocyclic endoperoxides: new antimalarial scaffolds

MedChemComm ◽  
2015 ◽  
Vol 6 (2) ◽  
pp. 357-362 ◽  
Author(s):  
Margherita Brindisi ◽  
Sandra Gemma ◽  
Sanil Kunjir ◽  
Luisa Di Cerbo ◽  
Simone Brogi ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Antimalarial Activity ◽  
Design Synthesis ◽  
Docking Calculation

Design, synthesis and molecular docking calculation studies led to the identification of novel spirocyclic peroxides with in vitro and in vivo antimalarial activity.

Pharmacological study of A3 Adenosine receptor agonist (AB Meca) in xenograft lung cancer model in mice through in silico and in vivo approach: Targeting TNF-α

2021 ◽  
Vol 18 ◽  
Author(s):  
Nilay Solanki ◽  
Leena Patel ◽  
Shaini Shah ◽  
Ashish Patel ◽  
Swayamprakash Patel ◽  
...  
Keyword(s):  
Lung Cancer ◽  
Molecular Docking ◽  
Binding Energy ◽  
Adenosine Receptor ◽  
In Silico ◽  
Human Lung Cancer ◽  
A3ar Agonist ◽  
Adenosine Receptor Agonist ◽  
Tnf Α

Background: Lung cancer is the leading cause of mortality in India. Adenosine receptor (AR) has emerged as a novel cancer-specific target. A3AR levels are upregulated in various tumor cells, which may mean that the specific AR may act as a biological marker and target specific ligands leading to cell growth inhibition. Aim: Our aim was to study the utility of the TNF-α agonist, AB MECA, by in silico (molecular docking) and in vitro (human cancer cells in xenografted mice) studies. Method: Molecular docking on the AB-meca and TNF-α was performed using AutoDock. A549 Human lung cancer 2 ×106 cells per microliter per mouse injected via intrabronchial route. Rat TNF-α level was assessed by ELISA method. Results: AB Meca's predicted binding energy (beng) with TNF-α was 97.13 kcal/mol, and the compatible docking result of a small molecular inhibitor with TNF-α native ligand beng was 85.76 kcal/mol. In vivo, a single dose of lung cancer cell A549 is being researched to potentiate tumor development. Doxorubicin and A3AR agonist therapies have lowered TNF-alpha levels that were associated with in silico function. The A3AR Agonist myeloprotective effect was also found in groups treated with doxorubicin. Conclusion: AB MECA’s higher binding energy (beng) with TNF-α mediated reduction of tumor growth in our lung cancer in vivo model suggests that it may be an effective therapy for lung cancer.

Surface Science Studies of NF3 Plasma and Ion Beam Interactions with Silicon

1998 ◽  
Vol 532 ◽  
Author(s):  
T. W. Little ◽  
S. C. Briggs ◽  
F. S. Ohuchi
Keyword(s):  
Binding Energy ◽  
Science Studies ◽  
Ion Beam ◽  
Plasma Processing ◽  
Gas Mixtures ◽  
High Binding Energy ◽  
Energy Component ◽  
Xps Spectra ◽  
High Binding ◽  
Binding Energy Component

ABSTRACTThe interaction of nitrogen trifluoride (NF3) with silicon (Si) surfaces has been investigated by x-ray photoelectron spectroscopy (XPS). Si (100) surfaces were subjected to plasmas created by NF3 gas mixtures and ion bombardment from NF3-generated ion beams as a means of approximating the ion component of plasma processing under controlled conditions. NF 3 plasma processing has lead to the appearance of an interesting high binding energy component in F 1s XPS spectra. Investigation into the mechanism responsible for the high binding energy component suggests that the unusual component is directly influenced by diluent gas ions in the gas mixtures. It is postulated that the high binding energy component is the result of neutral fluorine incorporated in the Si lattice as a result of an ion damage mechanism.

Naturally derived honeycomb-like N,S-codoped hierarchical porous carbon with MS2 (M = Co, Ni) decoration for high-performance Li–S battery

Nanoscale ◽  
2020 ◽  
Vol 12 (8) ◽  
pp. 5114-5124 ◽  
Author(s):  
Jintao Liu ◽  
Shu Hao Xiao ◽  
Zheye Zhang ◽  
Yuan Chen ◽  
Yong Xiang ◽  
...  
Keyword(s):  
Binding Energy ◽  
Porous Carbon ◽  
Energy Barrier ◽  
High Performance ◽  
High Binding Energy ◽  
Hierarchical Porous Carbon ◽  
High Binding ◽  
Hierarchical Porous

A 3D electrocatalyst designed by ginkgo-nut derived porous carbon with CoS2 nanoparticles decoration exhibits a high Li–S battery performance. This is ascribed to a high binding energy towards LiPSs and a low Li+ diffusion energy barrier of CoS2.

Origin of the high-binding-energy structure in the 3dcore-level spectra of divalent Eu compounds

1995 ◽  
Vol 51 (15) ◽  
pp. 10146-10149 ◽  
Author(s):  
En-Jin Cho ◽  
S.-J. Oh ◽  
S. Imada ◽  
S. Suga ◽  
T. Suzuki ◽  
...  
Keyword(s):  
Binding Energy ◽  
Energy Structure ◽  
High Binding Energy ◽  
High Binding

Nature of the high-binding-energy dip in the low-temperature photoemission spectra ofBi2Sr2CaCu2O8+δ

1992 ◽  
Vol 45 (9) ◽  
pp. 5095-5098 ◽  
Author(s):  
D. S. Dessau ◽  
Z.-X. Shen ◽  
B. O. Wells ◽  
D. M. King ◽  
W. E. Spicer ◽  
...  
Keyword(s):  
Binding Energy ◽  
Low Temperature ◽  
High Binding Energy ◽  
High Binding

scholarly journals Spectroscopic evidence of superconductivity pairing at 83 K in single-layer FeSe/SrTiO3 films

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yu Xu ◽  
Hongtao Rong ◽  
Qingyan Wang ◽  
Dingsong Wu ◽  
Yong Hu ◽  
...  
Keyword(s):  
Critical Temperature ◽  
High Resolution ◽  
Binding Energy ◽  
Electronic Structures ◽  
Single Layer ◽  
High Binding Energy ◽  
High Quality ◽  
Spectroscopic Evidence ◽  
High Binding ◽  
Two Temperature

AbstractSingle-layer FeSe films grown on the SrTiO3 substrate (FeSe/STO) have attracted much attention because of their possible record-high superconducting critical temperature (Tc) and distinct electronic structures. However, it has been under debate on how high its Tc can really reach due to the inconsistency of the results from different measurements. Here we report spectroscopic evidence of superconductivity pairing at 83 K in single-layer FeSe/STO films. By preparing high-quality single-layer FeSe/STO films, we observe strong superconductivity-induced Bogoliubov back-bending bands that extend to rather high binding energy ~ 100 meV by high-resolution angle-resolved photoemission measurements. They provide a new definitive benchmark of superconductivity pairing that is directly observed up to 83 K. Moreover, we find that the pairing state can be further divided into two temperature regions. These results indicate that either Tc as high as 83 K is achievable, or there is a pseudogap formation from superconductivity fluctuation in single-layer FeSe/STO films.

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