Catechin as the Most Efficient Bioactive Compound from Azadirachta indica with Antibiofilm and Anti-quorum Sensing Activities Against Dental Biofilm: an In Vitro and In Silico Study

2021 ◽  
Author(s):  
Dibyajit Lahiri ◽  
Moupriya Nag ◽  
Bandita Dutta ◽  
Indranil Mukherjee ◽  
Shreyasi Ghosh ◽  
...  
Keyword(s):  
Quorum Sensing ◽  
Azadirachta Indica ◽  
In Silico ◽  
Bioactive Compound ◽  
Dental Biofilm ◽  
In Silico Study

scholarly journals Potential of MurA Enzyme and GBAP in Fsr Quorum Sensing System as Antibacterial Drugs Target: In vitro and In silico Study of Antibacterial Compounds from Myrmecodia pendans

2020 ◽  
Vol 23 ◽  
Author(s):  
Eti Apriyanti ◽  
Mieke H. Satari ◽  
Dikdik Kurnia
Keyword(s):  
Quorum Sensing ◽  
Serine Protease ◽  
In Silico ◽  
Antibacterial Agent ◽  
Protein Inhibition ◽  
Chemical Structures ◽  
Sensing System ◽  
In Silico Study ◽  
Quorum Sensing System

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.

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

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

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

2014 ◽  
Vol 23 (6) ◽  
pp. 3220-3226 ◽  
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

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

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.

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

2020 ◽  
Vol 11 (1) ◽  
pp. 20190126 ◽  
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.

Synthesis, in vitro antifungal activity and in silico study of 3-(1,2,4-triazol-1-yl)flavanones

2013 ◽  
Vol 66 ◽  
pp. 480-488 ◽  
Author(s):  
Saeed Emami ◽  
Shahaboddin Shojapour ◽  
Mohammad Ali Faramarzi ◽  
Nasrin Samadi ◽  
Hamid Irannejad
Keyword(s):  
Antifungal Activity ◽  
In Silico ◽  
In Silico Study ◽  
In Vitro Antifungal Activity

scholarly journals Tetroxime: reactivation potency – in vitro and in silico study

RSC Advances ◽  
2017 ◽  
Vol 7 (12) ◽  
pp. 7041-7045 ◽  
Author(s):  
K. Kuca ◽  
J. Korabecny ◽  
R. Dolezal ◽  
E. Nepovimova ◽  
O. Soukup ◽  
...  
Keyword(s):  
In Silico ◽  
In Silico Study

Tetroxime – a unique bisquaternary compound with four oxime groups.

Synthesis, cytotoxicity, in-vitro antibacterial screening and in-silico study of novel thieno[2,3-b]pyridines as potential pim-1 inhibitors

2020 ◽  
Vol 50 (15) ◽  
pp. 2376-2389 ◽  
Author(s):  
Ahmed E. M. Mekky ◽  
Sherif M. H. Sanad ◽  
Ahmed Y. Said ◽  
Mohamed A. A. Elneairy
Keyword(s):  
In Silico ◽  
Antibacterial Screening ◽  
In Silico Study
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