Screening inhibitory effects of selected flavonoids on human recombinant aldose reductase enzyme: in vitro and in silico study

A series of benzo [d] [1,3] azoles 2-substituted with benzyl- and allyl-sulfanyl groups were synthesized, and their cytotoxic activities were in vitro evaluated against a panel of six human cancer cell lines. The results showed that compounds BTA-1 and BMZ-2 have the best inhibitory effects, compound BMZ-2 being comparable in some cases with the reference drug tamoxifen and exhibiting a low cytotoxic effect against healthy cells. In silico molecular coupling studies at the tamoxifen binding site of ERα and GPER receptors revealed affinity and the possible mode of interaction of both compounds BTA-1 and BMZ-2.

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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

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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

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A new series of 2,4-thiazolidinediones endowed with potent aldose reductase inhibitory activity

Open Chemistry ◽

10.1515/chem-2021-0032 ◽

2021 ◽

Vol 19 (1) ◽

pp. 347-357

Author(s):

Belgin Sever ◽

Mehlika Dilek Altıntop ◽

Yeliz Demir ◽

Cüneyt Türkeş ◽

Kaan Özbaş ◽

...

Keyword(s):

Aldose Reductase ◽

In Silico ◽

Aromatic Aldehydes ◽

Docking Studies ◽

Mouse Fibroblast ◽

L929 Mouse Fibroblast ◽

Orally Bioavailable ◽

L929 Mouse ◽

Solvent Free Reaction

Abstract In an effort to identify potent aldose reductase (AR) inhibitors, 5-(arylidene)thiazolidine-2,4-diones (1–8), which were prepared by the solvent-free reaction of 2,4-thiazolidinedione with aromatic aldehydes in the presence of urea, were examined for their in vitro AR inhibitory activities and cytotoxicity. 5-(2-Hydroxy-3-methylbenzylidene)thiazolidine-2,4-dione (3) was the most potent AR inhibitor in this series, exerting uncompetitive inhibition with a K i value of 0.445 ± 0.013 µM. The IC50 value of compound 3 for L929 mouse fibroblast cells was determined as 8.9 ± 0.66 µM, pointing out its safety as an AR inhibitor. Molecular docking studies suggested that compound 3 exhibited good affinity to the binding site of AR (PDB ID: 4JIR). Based upon in silico absorption, distribution, metabolism, and excretion data, the compound is predicted to have favorable pharmacokinetic features. Taking into account the in silico and in vitro data, compound 3 stands out as a potential orally bioavailable AR inhibitor for the management of diabetic complications as well as nondiabetic diseases.

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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.

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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.

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