Studies Regarding the Antimicrobial Behavior of Clotrimazole and Limonene

Schröder, Verginica; Radu, Nicoleta; Cornea, Petruța; Coman, Oana Andreia; Pîrvu, Lucia; Mohammed, Mohammed Shaymaa Omar; Stefaniu, Amalia; Pintilie, Lucia; Bostan, Marinela; Caramihai, Mihai; Roman, Viviana

doi:10.3390/antibiotics11121816

Cited by 6 publications

(7 citation statements)

References 59 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The docking simulations were performed by CLC Drug Discovery Workbench Software (QIA-GEN, Aarhus, Denmark) and MVD Molegro Virtual Docker Software (QIAGEN, Aarhus, Denmark). The exact validation protocols were described in the authors' previous studies [22,23].…”

Section: In Silico Studiesmentioning

confidence: 99%

See 1 more Smart Citation

Anti-Proliferative Potential of Cynaroside and Orientin—In Silico (DYRK2) and In Vitro (U87 and Caco-2) Studies

Pirvu,

Pintilie,

Albulescu

et al. 2023

IJMS

Self Cite

View full text Add to dashboard Cite

Luteolin derivates are plant compounds with multiple benefits for human health. Stability to heat and acid hydrolysis and high resistance to (auto)oxidation are other arguments for the laden interest in luteolin derivates today. The present study was designed to compare the in silico and in vitro anti-proliferative potential of two luteolin derivates, luteolin-7-O-glucoside/cynaroside (7-Lut) and luteolin-8-C-glucoside/orientin (8-Lut). In silico investigations were carried out on the molecular target, namely, the human dual specificity tyrosine phosphorylation-regulated kinase 2 (DYRK2) in association with its natural ligand, curcumin (PDB ID: 5ZTN), by CLC Drug Discovery Workbench v. 1.5.1. software and Molegro Virtual Docker (MVD) v. MVD 2019.7.0. software. In vitro studies were performed on two human tumor cell lines, glioblastoma (U87) and colon carcinoma (Caco-2), respectively. Altogether, docking studies have revealed 7-Lut and 8-Lut as effective inhibitors of DYRK2, even stronger than the native ligand curcumin; in vitro studies indicated the ability of both luteolin glucosides to inhibit the viability of both human tumor cell lines, up to 85% at 50 and 100 µg/mL, respectively; the most augmented cytotoxic and anti-proliferative effects were obtained for U87 exposed to 7-Lut (IC50 = 26.34 µg/mL). The results support further studies on cynaroside and orientin to create drug formulas targeting glioblastoma and colon carcinoma in humans.

show abstract

Section: In Silico Studiesmentioning

confidence: 99%

“…Molecular docking simulations were performed using CLC Drug Discovery Workbench Software, v. MVD 2019.7.0 (QIAGEN, Aarhus, Denmark), and MVD Molegro Virtual Docker Software, v. 1.5.1. (QIAGEN, Aarhus, Denmark) protocols, as previously described [22,23].…”

Section: In Silico Assaymentioning

confidence: 99%

Anti-Proliferative Potential of Cynaroside and Orientin—In Silico (DYRK2) and In Vitro (U87 and Caco-2) Studies

Pirvu,

Pintilie,

Albulescu

et al. 2023

IJMS

Self Cite

View full text Add to dashboard Cite

show abstract

“…The Supplementary Material, Tables S1 and S2 show the complete data on the intermolecular interactions between the curcumin docked with 5ZTN in comparison with the 20 test vegetal compounds, by CLC Drug Discovery Workbench Software (QIAGEN Aarhus, Denmark) and by MVD Molegro Virtual Docker Software (Molexus IVS, Rørth, Denmark), using protocols previously established and validated [ 31 , 32 ].…”

Section: Resultsmentioning

confidence: 99%

“…In silico, molecular docking study was conducted to predict the probable binding site and mode of binding of the 21 test vegetal compounds with dual-specificity tyrosine-regulated kinase 2, DYRK2, (PDB ID: 5ZTN) [ 30 ]. The docking studies have been performed using CLC Drug Discovery Workbench Software (QIAGEN, Aarhus, Denmark) and MVD Molegro Virtual Docker Software (Molexus IVS, Rørth, Denmark) protocols, as previously described [ 31 , 32 ]. As a general concept, molecular docking allows an accurate prediction of the optimized conformation of tested compounds (as ligands) and their target receptor protein to achieve a stable complex.…”

Section: Methodsmentioning

confidence: 99%

Potential Benefits of Dietary Plant Compounds on Normal and Tumor Brain Cells in Humans: In Silico and In Vitro Approaches

Pîrvu

Neagu

Albulescu

et al. 2023

IJMS

Self Cite

View full text Add to dashboard Cite

Neuroblastoma can be accessed with compounds of larger sizes and wider polarities, which do not usually cross the blood–brain barrier. Clinical data indicate cases of spontaneous regression of neuroblastoma, suggesting a reversible point in the course of cell brain tumorigenesis. Dual specificity tyrosine-phosphorylation-regulated kinase2 (DYRK2) is a major molecular target in tumorigenesis, while curcumin was revealed to be a strong inhibitor of DYRK2 (PBD ID: 5ZTN). Methods: in silico studies by CLC Drug Discovery Workbench (CLC) and Molegro Virtual Docker (MVD) Software on 20 vegetal compounds from the human diet tested on 5ZTN against the native ligand curcumin, in comparison with anemonin. In vitro studies were conducted on two ethanolic extracts from Anemone nemorosa tested on normal and tumor human brain cell lines NHA and U87, compared with four phenolic acids (caffeic, ferulic, gentisic, and para-aminobenzoic/PABA). Conclusions: in silico studies revealed five dietary compounds (verbascoside, lariciresinol, pinoresinol, medioresinol, matairesinol) acting as stronger inhibitors of 5ZTN compared to the native ligand curcumin. In vitro studies indicated that caffeic acid has certain anti-proliferative effects on U87 and small benefits on NHA viability. A. nemorosa extracts indicated potential benefits on NHA viability, and likely dangerous effects on U87.

show abstract

“…Wah Wah Aung and his colleagues developed bioactive de-chlorophyll rhein-rich Senna alata extracts for improvements in cosmeceuticals and pharmaceuticals, and they demonstrated that a rhein-rich extract and its de-chlorophyll extracts possess antioxidant, anti-inflammatory, and antibacterial activities [3]. The results obtained by Schroder Verginica and her collaborators indicated a synergism between the mixture of clotrimazole and different citrus essential oils against Staphylococcus aureus, methicillin-resistant Staphylococcus aureus (MRSA), and Pseudomonas aeruginosa, microbial pathogens that are usually responsible for skin infections [4].…”

mentioning

confidence: 99%