Antibacterial of Dibenzo-p-Dioxi-2,8-Dicarboxylic Acid Against Pathogenic Oral Bacteria E. faecalis ATCC 29212 Peptide Pheromones: Quorum Sensing of in vitro and in silico Study

Background: Increasing the resistance issue has become the reason for the development of new antibacterial in crucial condition. Many ways are tracked to determine the most effective antibacterial agent. Some proteins that are a key role in bacteria metabolism are targeted including MurA in cell wall biosynthesis and gelatinase biosynthesis-activating pheromone (GBAP) in Fsr Quorum Sensing (QS) system. Objective: The objective of this research is the analysis of compounds 1-4 from M. pendans as antibacterial and anti-QS activity trough protein inhibition by in silico study; focus on the structure-activity relationships, to appraise their role as an antibacterial and anti-QS agent in the molecular level. Method: Both activities of M. pendans compounds (1-4) were analyzed by in silico, comparing to Fosfomycin, Ambuic acid, Quercetin, and Taxifolin as a standard. Chemical structures of M. pendans compounds were converted using an online program molview. The compounds were docked to MurA, GBAP, gelatinase and serine protease using Autodock Vina in Pyrx 0.8 followed PYMOL to visualization and proteis.plus program to analyze of the complex. Results: All compounds from M. pendans bound on MurA, GBAP, gelatinase and serine protease except compound 2. This biflavonoid did not attach to MurA and serine protease yet is the favorable ligand for GBAP and gelatinase with the binding affinity of -6.9 and -9.4 Kcal/mol respectively. Meanwhile, for MurA and serine protease, compound 4 is the highest of bonding energy with values of -8.7 and -6.4 Kcal/mol before quercetin (MurA, -8.9 Kcal/mol) and taxifolin (serine protease, -6.6 Kcal/mol). Conclusion: Based on the data, biflavonoid acts better as anti-QS than an inhibitor of MurA enzyme while the others can be acted into both of them either therapeutic agent of anti-QS or antibacterial agent of MurA inhibitor.

Download Full-text

Bio-Mechanism Inhibitory Prediction of β-Sitosterol from Kemangi (Ocimum basilicum L.) as an Inhibitor of MurA Enzyme of Oral Bacteria: In vitro and in silico Study

Advances and Applications in Bioinformatics and Chemistry ◽

10.2147/aabc.s301488 ◽

2021 ◽

Vol Volume 14 ◽

pp. 103-115

Author(s):

Ida Ayu Evangelina ◽

Yetty Herdiyati ◽

Avi Laviana ◽

Rasmi Rikmasari ◽

Cucu Zubaedah ◽

...

Keyword(s):

In Silico ◽

Oral Bacteria ◽

Ocimum Basilicum ◽

In Silico Study

Download Full-text

C0135 In vitro and in silico study of the effect of crocin and safranal on human plasma coagulation

Thrombosis Research ◽

10.1016/j.thromres.2012.08.174 ◽

2012 ◽

Vol 130 ◽

pp. S167

Author(s):

Maria Ditsa ◽

George Geromihalos ◽

Eleftheria Tragoulia ◽

Dimitra Markala ◽

Chrisa Meleti ◽

...

Keyword(s):

Human Plasma ◽

In Silico ◽

Plasma Coagulation ◽

In Silico Study

Download Full-text

Synthesis, in vitro anticancer activity and in silico study of new disubstituted thiazolidinedione derivatives

Medicinal Chemistry Research ◽

10.1007/s00044-013-0902-z ◽

2014 ◽

Vol 23 (6) ◽

pp. 3220-3226 ◽

Cited By ~ 10

Author(s):

Moacyr Jesus Barreto de Melo Rêgo ◽

Marina Rocha Galdino-Pitta ◽

Daniel Tarciso Martins Pereira ◽

Juliana Cruz da Silva ◽

Marcelo Montenegro Rabello ◽

...

Keyword(s):

Anticancer Activity ◽

In Silico ◽

In Silico Study

Download Full-text

IN SILICO STUDY OF THE ANTIMICROBIAL PROFILE OF β-CITRONELLOL: POTENTIAL AS AN ANTIFUNGAL

Periódico Tchê Química ◽

10.52571/ptq.v16.n32.2019.912_periodico32_pgs_894_898.pdf ◽

2019 ◽

Vol 16 (32) ◽

pp. 894-898

Author(s):

D. F. SILVA ◽

H. D. NETO ◽

M. D. L. FERREIRA ◽

A. A. O. FILHO ◽

E. O. LIMA

Keyword(s):

In Silico ◽

Fungal Infections ◽

In Silico Analysis ◽

Fungal Species ◽

In Silico Study ◽

Pass Online ◽

Therapeutic Alternatives ◽

Bioactivity Profile ◽

Silico Analysis

β-citronellol (3,7-dimethyl-6-octen-1-ol) has been exhibiting a number of pharmacological effects that creates interest about its antimicrobial potential, since several substances of the monoterpene class have already demonstrated to possess activity in this profile. In addition, the emergence of fungal species resistant to current pharmacotherapy poses a serious challenge to health systems, making it necessary to search for new effective therapeutic alternatives to deal with this problem. In this study, the antimicrobial profile of β-citronellol was analyzed. The Prediction of Activity Spectra for Substances (PASS) online software was used to study the antimicrobial activity of the β-citronellol molecule by the use of in silico analysis. In contrast, an in vitro antifungal study of this monoterpene was carried out. For this purpose, the Minimum Inhibitory Concentration (MIC) was determined by the microdilution technique in 96-well plates in Saboraud Dextrose Broth/RPMI against sensitive strains of Candida albicans, and this assay was performed in duplicate. In the in silico analysis of the antimicrobial profile, it was revealed that the monoterpene β-citronellol had a diverse antimicrobial bioactivity profile. For the antifungal activity, it presented a percentage value with Pa: 58.4% (predominant) and its MIC of 128 μg/mL, which was equivalent for all strains tested. The in silico study of the β-citronellol molecule allowed us to consider that the monoterpenoid is very likely to be bioactive against agents that cause fungal infections.

Download Full-text

Haemodynamic flow conditions at the initiation of high-shear platelet aggregation: a combined in vitro and cellular in silico study

Interface Focus ◽

10.1098/rsfs.2019.0126 ◽

2020 ◽

Vol 11 (1) ◽

pp. 20190126 ◽

Cited By ~ 1

Author(s):

B. J. M. van Rooij ◽

G. Závodszky ◽

A. G. Hoekstra ◽

D. N. Ku

Keyword(s):

Platelet Aggregation ◽

In Silico ◽

Platelet Rich Plasma ◽

High Shear ◽

Shear Rates ◽

Flow Simulations ◽

In Silico Study ◽

Platelet Aggregates

The influence of the flow environment on platelet aggregation is not fully understood in high-shear thrombosis. The objective of this study is to investigate the role of a high shear rate in initial platelet aggregation. The haemodynamic conditions in a microfluidic device are studied using cell-based blood flow simulations. The results are compared with in vitro platelet aggregation experiments performed with porcine whole blood (WB) and platelet-rich-plasma (PRP). We studied whether the cell-depleted layer in combination with high shear and high platelet flux can account for the distribution of platelet aggregates. High platelet fluxes at the wall were found in silico . In WB, the platelet flux was about twice as high as in PRP. Additionally, initial platelet aggregation and occlusion were observed in vitro in the stenotic region. In PRP, the position of the occlusive thrombus was located more downstream than in WB. Furthermore, the shear rates and stresses in cell-based and continuum simulations were studied. We found that a continuum simulation is a good approximation for PRP. For WB, it cannot predict the correct values near the wall.

Download Full-text