Comparative antiradical activity and molecular Docking/Dynamics analysis of octopamine and norepinephrine: the role of OH groups

Dimić, Dušan; Milanović, Žiko; Jovanović, Goran; Sretenović, Dragana; Milenković, Dejan; Marković, Zoran; Marković, Jasmina Dimitrić

doi:10.1016/j.compbiolchem.2019.107170

Cited by 25 publications

(11 citation statements)

References 81 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For phentolamine and propanolol, the two clusters found are relatively the same, so we can suggest that these two molecules can interact with our putative adrenergic sensor VicK (WalK) and be blockers of the sensor. The values of the interaction energy of NE, Epi and propanolol are very close as we find in our study and in the literature ( Parveen et al, 2012 ; Dimić et al, 2020 ). This leads to think that these three molecules may have the same affinity for VicK (WalK).…”

Section: Discussionsupporting

confidence: 91%

“…In addition, the amino acids Tyr, Arg, Asn, Asp, Ala, and Lys were found to be involved in the interaction site of NE (Erlandsen et al, 1998;Huschmann et al, 2016), and the amino acids Asp, Asn, and Val, are generally found in interaction with Epi (Temperini et al, 2007;Ring et al, 2013). Dimić et al (2020) showed that NE binds to the β1adrenergic receptor and β2-adrenergic receptor with a free binding energy of −6.4441 and −5.3072 kcal/mol, respectively. These results are consistent with our data, as we found that the binding energy value of the interaction between Epi and VicK ex (WalK ex ) is −4.08.…”

Section: Discussionmentioning

confidence: 97%

“… Dimić et al (2020) showed that NE binds to the β1-adrenergic receptor and β2-adrenergic receptor with a free binding energy of −6.4441 and −5.3072 kcal/mol, respectively. These results are consistent with our data, as we found that the binding energy value of the interaction between Epi and VicK ex (WalK ex ) is −4.08.…”

Section: Discussionmentioning

confidence: 99%

See 2 more Smart Citations

Influence of Catecholamines (Epinephrine/Norepinephrine) on Biofilm Formation and Adhesion in Pathogenic and Probiotic Strains of Enterococcus faecalis

et al. 2020

View full text Add to dashboard Cite

Enterococcus faecalis has controversial status due to its emerging role in nosocomial infections, while some strains with beneficial effects are used as probiotics and starter cultures in dairy industry. These bacteria can be found as resident or transient germs in the gut or on skin, where they are continually exposed to various eukaryotic molecules. In this context, the aim of our work was to evaluate the effect of the catecholamine stress hormones, epinephrine (Epi), and norepinephrine (NE) on some Enterococcus s trains. Four E. faecalis strains were included in this study: E. faecalis MMH594 and E. faecalis V583, pathogenic strains of clinical origin, E. faecalis Symbioflor 1 clone DSM 16431, a pharmaceutical probiotic, and E. faecalis OB15, a probiotic strain previously isolated from Tunisian rigouta ( Baccouri et al., 2019 ). Epi was found to modulate the formation of biofilm (biovolume and thickness) in E. faecalis , whether pathogens or probiotics. NE had less effect on biofilm formation of these bacteria. We also investigated the effect of Epi and NE on adhesion of E. faecalis to eukaryotic cells as it is the first step of colonization of the host. Epi was found to significantly enhance the adhesion of MMH594 and OB15 to Caco-2/TC7 intestinal cells and HaCaT keratinocyte cells, whereas NE significantly increased the adhesion of V583 and Symbioflor 1 DSM 16431 to Caco-2/TC7 cells, the adhesion of MMH594, Symbioflor 1 DSM 16431, and OB15 to HaCaT cells. Analysis of a putative adrenergic sensor of Epi/NE in E. faecalis , compared to QseC, the Escherichia coli adrenergic receptor, allowed the identification of VicK as the nearest protein to QseC with 29% identity and 46% similarity values. Structure modeling and molecular docking of VicK corroborated the hypothesis of possible interactions of this putative adrenergic sensor with Epi and NE, with binding energies of −4.08 and −4.49 kcal/mol, respectively. In conclusion, this study showed for the first time that stress hormones could increase biofilm formation and adhesion to eukaryotic cells in E. faecalis . Future experiments will aim to confirm by in vivo studies the role of VicK as adrenergic sensor in E. faecalis probiotic and pathogen strains. This may help to develop new strategies of antagonism/competition in the gut or skin ecological niches, and to prevent the colonization by opportunistic pathogens.

show abstract

Section: Discussionsupporting

confidence: 91%

Section: Discussionmentioning

confidence: 97%

See 1 more Smart Citation

Influence of Catecholamines (Epinephrine/Norepinephrine) on Biofilm Formation and Adhesion in Pathogenic and Probiotic Strains of Enterococcus faecalis

et al. 2020

View full text Add to dashboard Cite

show abstract

“…Most of these parameters were kept at their default values incorporated in the NAMD gui. This simulation approach is based on the conformational sampling of the predominant (especially early-stage) structural changes of the four systems studied here ( Chhatbar et al, 2019 ; Dimić et al, 2020 ). The computational protocol was designed to obtain the basic frameworks for the IL-18 ligand and the ligand bound holo structures.…”

Section: Methodsmentioning

confidence: 99%

Insight into the structures of Interleukin-18 systems

Roy

2020

Computational Biology and Chemistry

View full text Add to dashboard Cite

show abstract

“…The protein binding sites were restricted to a grid box size of 40 × 40 × 40 Å 3 with 0.375 Å 3 grid spacing. The other docking parameters were obtained using standart protocols in previous study [41]. The Discovery Studio 4.0 (BIOVIA Discovery Studio 2016) [42] was used for visualized to obtained results.…”

Section: Molecular Dockingmentioning

confidence: 99%

Synthesis, Crystallographic Structure, Spectral (FT-IR, UV) Properties, Hirshfeld Surface Analysis and Molecular Docking Studies of a New Cobalt-(II) Complex with Diclofenac Including Nitrogen Donor Ligands

Uzun¹

2021

El-Cezeri Fen Ve Mühendislik Dergisi

View full text Add to dashboard Cite

The new diclofenac-based cobalt (II) complex, namely bis {2-[2-(2,6-dichloro anilino) phenyl] acetato-κ'O, O'} bis (2-methyl-1H-imidazole-κN 3 cobalt (II) has been synthesized and characterized by FT-IR, UV spectroscopies and single crystal X-ray diffraction techniques. The title complex crystallizes in the monoclinic space group I2/a with a = 19.0546(8) Å, b = 13.7167(8) Å, c = 14.7165(7) Å,  = 90˚, b = 13.7167(8) Å and  = 90˚ and Z=4. According to the X-ray diffraction technique results, the cobalt ion is coordinated to diclofenac and methyl imidazole ligands and the title complex adopts a distorted tetrahedral geometry with τ 4 ′ = 0.75. The monomer is linked by conventional C-H•••O and C-H•••N intermolecular hydrogen bonds as well as C-H•••π interactions to form sheet structures in 3D space. Additionally, the intermolecular interactions in the title complex have examined using Hirshfeld surface analysis technique. The major interactions of the complex are H•••H (46%), H•••Cl (21%), C•••H (17.2%) and O•••H (7.6%). Finally, molecular docking studies with different two receptors (5U9D and 4XTA) have been performed to show whether the title molecule has antitumor and anti-inflammatory activity, respectively.

show abstract

Comparative antiradical activity and molecular Docking/Dynamics analysis of octopamine and norepinephrine: the role of OH groups

Cited by 25 publications

References 81 publications

Influence of Catecholamines (Epinephrine/Norepinephrine) on Biofilm Formation and Adhesion in Pathogenic and Probiotic Strains of Enterococcus faecalis

Influence of Catecholamines (Epinephrine/Norepinephrine) on Biofilm Formation and Adhesion in Pathogenic and Probiotic Strains of Enterococcus faecalis

Insight into the structures of Interleukin-18 systems

Synthesis, Crystallographic Structure, Spectral (FT-IR, UV) Properties, Hirshfeld Surface Analysis and Molecular Docking Studies of a New Cobalt-(II) Complex with Diclofenac Including Nitrogen Donor Ligands

Contact Info

Product

Resources

About