In silico design and in vitro assessment of anti-Helicobacter pylori compounds as potential small-molecule arginase inhibitors

2022 ◽  
Author(s):  
Ana Thereza Fiori-Duarte ◽  
João Paulo de Oliveira Guarnieri ◽  
Jessica Rodrigues Pereira de Oliveira Borlot ◽  
Marcelo Lancellotti ◽  
Ricardo Pereira Rodrigues ◽  
...  
Keyword(s):  
Helicobacter Pylori ◽  
Small Molecule ◽  
In Silico ◽  
In Silico Design ◽  
In Vitro Assessment ◽  
Arginase Inhibitors

Developing FGFR4 Inhibitors As Potential Anti-Cancer Agents Via In Silico Design, Supported by In Vitro and Cell-Based Testing

2013 ◽  
Vol 999 (999) ◽  
pp. 1-15
Author(s):  
H.K. Ho ◽  
G. Nemeth ◽  
Y.R. Ng ◽  
E. Pang ◽  
C. Szantai-Kis ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Design ◽  
Anti Cancer

scholarly journals In silico design and in vitro expression of novel multiepitope DNA constructs based on HIV-1 proteins and Hsp70 T-cell epitopes

2021 ◽  
Author(s):  
Elahe Akbari ◽  
Kimia Kardani ◽  
Ali Namvar ◽  
Soheila Ajdary ◽  
Esmat Mirabzadeh Ardakani ◽  
...  
Keyword(s):  
T Cell ◽  
In Silico ◽  
T Cell Epitopes ◽  
In Vitro Expression ◽  
In Silico Design ◽  
Hiv 1

scholarly journals Pyrrolo[2,3-b]quinoxalines in attenuating cytokine storm in COVID-19: their sonochemical synthesis and in silico / in vitro assessment

2021 ◽  
pp. 129868
Author(s):  
Raviteja Chemboli ◽  
Ravikumar Kapavarapu ◽  
K. Deepti ◽  
K.R.S. Prasad ◽  
Alugubelli Gopi Reddy ◽  
...  
Keyword(s):  
In Silico ◽  
Cytokine Storm ◽  
Sonochemical Synthesis ◽  
In Vitro Assessment

Synthesis, Single Crystal, In-Silico and In-Vitro Assessment of the Thiazolidinones

2022 ◽  
pp. 132384
Author(s):  
Aisha ◽  
Muhammad Asam Raza ◽  
Umme Farwa ◽  
Umer Rashid ◽  
Jan K. Maurin ◽  
...  
Keyword(s):  
Single Crystal ◽  
In Silico ◽  
In Vitro Assessment

scholarly journals High Throughput in Silico Identification of Novel Phytochemical Inhibitors for the Master Regulator of Inflammation (TNFα)

2021 ◽  
Author(s):  
Pratap Kumar Parida ◽  
Dipak Paul ◽  
Debamitra Chakravorty
Keyword(s):  
Small Molecule ◽  
High Throughput ◽  
In Silico ◽  
Small Molecule Inhibitors ◽  
Binding Free Energy ◽  
Natural Compounds ◽  
Free Energy Calculations ◽  
Compound Libraries ◽  
Relative Binding

<p><a>The over expression of Tumor necrosis factor-α (TNFα) has been implicated in a variety of disease and is classified as a therapeutic target for inflammatory diseases (Crohn disease, psoriasis, psoriatic arthritis, rheumatoid arthritis).Commercially available therapeutics are biologics which are associated with several risks and limitations. Small molecule inhibitors and natural compounds (saponins) were identified by researchers as lead molecules against TNFα, however, </a>they were often associated with high IC50 values which can lead to their failure in clinical trials. This warrants research related to identification of better small molecule inhibitors by screening of large compound libraries. Recent developments have demonstrated power of natural compounds as safe therapeutics, hence, in this work, we have identified TNFα phytochemical inhibitors using high throughput <i>in silico </i>screening approaches of 6000 phytochemicals followed by 200 ns molecular dynamics simulations and relative binding free energy calculations. The work yielded potent hits that bind to TNFα at its dimer interface. The mechanism targeted was inhibition of oligomerization of TNFα upon phytochemical binding to restrict its interaction with TNF-R1 receptor. MD simulation analysis resulted in identification of two phytochemicals that showed stable protein-ligand conformations over time. The two compounds were triterpenoids: Momordicilin and Nimbolin A with relative binding energy- calculated by MM/PBSA to be -190.5 kJ/Mol and -188.03 kJ/Mol respectively. Therefore, through this work it is being suggested that these phytochemicals can be used for further <i>in vitro</i> analysis to confirm their inhibitory action against TNFα or can be used as scaffolds to arrive at better drug candidates.</p>

scholarly journals Rational in silico design of novel α-glucosidase inhibitory peptides and in vitro evaluation of promising candidates

2018 ◽  
Vol 107 ◽  
pp. 234-242 ◽  
Author(s):  
Mohammed Auwal Ibrahim ◽  
Megan J. Bester ◽  
Albert W. Neitz ◽  
Anabella R.M. Gaspar
Keyword(s):  
In Silico ◽  
In Vitro Evaluation ◽  
In Silico Design ◽  
Inhibitory Peptides

Polysaccharide conjugates surpass monosaccharide ligands in hepatospecific targeting – Synthesis and comparative in silico and in vitro assessment

2021 ◽  
pp. 108417
Author(s):  
V. Dhawan ◽  
G. Joshi ◽  
B. Sutariya ◽  
J. Shah ◽  
M. Ashtikar ◽  
...  
Keyword(s):  
In Silico ◽  
In Vitro Assessment

In silico design and in vitro characterization of a recombinant antigen for specific recognition of NMP22

2019 ◽  
Vol 140 ◽  
pp. 69-77 ◽  
Author(s):  
Alireza Bonakdar ◽  
Fatemeh Sahebazzamani ◽  
Mohammad Javad Rasaee ◽  
Saman Hosseinkhani ◽  
Fatemeh Rahbarizadeh ◽  
...  
Keyword(s):  
In Silico ◽  
Recombinant Antigen ◽  
In Silico Design ◽  
Specific Recognition ◽  
In Vitro Characterization

scholarly journals In Silico and In Vitro Anti-Helicobacter Pylori Effects of Combinations of Phytochemicals and Antibiotics

Molecules ◽  
2019 ◽  
Vol 24 (19) ◽  
pp. 3608 ◽  
Author(s):  
Pedro Fong ◽  
Chon-Hou Hao ◽  
Chi-Cheng Io ◽  
Pou-Io Sin ◽  
Li-Rong Meng
Keyword(s):  
Helicobacter Pylori ◽  
In Silico ◽  
Inhibitory Concentration ◽  
Positive Control ◽  
Shikimate Kinase ◽  
Semialdehyde Dehydrogenase ◽  
Class 1 ◽  
H Pylori ◽  
Potential Inhibitors

Helicobacter pylori infection is a WHO class 1 carcinogenic factor of gastric adenocarcinoma. In the past decades, many studies have demonstrated the increasing trend of antibiotic resistance and pointed out the necessity of new effective treatment. This study was aimed at identifying phytochemicals that can inhibit H. pylori and possibly serve as adjuvant treatments. Here, in silico molecular docking and drug-like properties analyses were performed to identify potential inhibitors of urease, shikimate kinase and aspartate-semialdehyde dehydrogenase. These three enzymes are targets of the treatment of H. pylori. Susceptibility and synergistic testing were performed on the selected phytochemicals and the positive control antibiotic, amoxicillin. The in-silico study revealed that oroxindin, rosmarinic acid and verbascoside are inhibitors of urease, shikimate kinase and aspartate-semialdehyde dehydrogenase, respectively, in which, oroxindin has the highest potency against H. pylori, indicated by a minimum inhibitory concentration (MIC) value of 50 μg/mL. A combination of oroxindin and amoxicillin demonstrated additive effects against H. pylori, as indicated by a fractional inhibitory concentration (FIC) value of 0.75. This study identified phytochemicals that deserve further investigation for the development of adjuvant therapeutic agents to current antibiotics against H. pylori.

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