Interaction of a synthesized pyrene based fluorescent probe with CT-DNA: spectroscopic, thermodynamic and molecular modeling studies

RSC Advances ◽  
2016 ◽  
Vol 6 (96) ◽  
pp. 93335-93342 ◽  
Author(s):  
Soumen Ghosh ◽  
Abdulla Al Masum ◽  
Aniruddha Ganguly ◽  
Md. Akhtarul Alam ◽  
Md. Maidul Islam ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Fluorescent Probe ◽  
Water Soluble ◽  
Calf Thymus Dna ◽  
Modeling Studies ◽  
Calf Thymus ◽  
Molecular Modeling Studies ◽  
Ct Dna

The present study demonstrates the synthesis of a new pyrene based water soluble fluorescent probe and its interaction with Calf-thymus DNA.

scholarly journals Anti-proliferative activity, molecular modeling studies and interaction with calf thymus DNA of novel ciprofloxacin analogues

2018 ◽  
Vol 130 (9) ◽  
Author(s):  
Narva Suresh ◽  
Amaroju Suresh ◽  
Suresh Yerramsetty ◽  
Manika Pal Bhadra ◽  
Mallika Alvala ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Proliferative Activity ◽  
Calf Thymus Dna ◽  
Modeling Studies ◽  
Calf Thymus ◽  
Molecular Modeling Studies

scholarly journals Encapsulation of Risperidone by Methylated β-Cyclodextrins: Physicochemical and Molecular Modeling Studies

Molecules ◽  
2020 ◽  
Vol 25 (23) ◽  
pp. 5694
Author(s):  
Laura Sbârcea ◽  
Ionuț-Mihai Tănase ◽  
Adriana Ledeți ◽  
Denisa Cîrcioban ◽  
Gabriela Vlase ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Inclusion Complexes ◽  
Psychological Symptoms ◽  
Uv Spectroscopy ◽  
Water Soluble ◽  
Drug Substance ◽  
Modeling Studies ◽  
Starting Point ◽  
Molecular Modeling Studies ◽  
Potent Antagonist

Risperidone (RSP) is an atypical antipsychotic drug which acts as a potent antagonist of serotonin-2 (5TH2) and dopamine-2 (D2) receptors in the brain; it is used to treat schizophrenia, behavioral and psychological symptoms of dementia and irritability associated with autism. It is a poorly water soluble benzoxazole derivative with high lipophilicity. Supramolecular adducts between drug substance and two methylated β-cyclodextrins, namely heptakis(2,6-di-O-methyl)-β-cyclodextrin (DM-β-CD) and heptakis(2,3,6-tri-O-methyl)-β-cyclodextrin (TM-β-CD) were obtained in order to enhance RSP solubility and improve its biopharmaceutical profile. The inclusion complexes were evaluated by means of thermoanalytical methods (TG—thermogravimetry/DTG—derivative thermogravimetry/HF—heat flow), powder X-ray diffractometry (PXRD), universal-attenuated total reflectance Fourier transform infrared (UATR-FTIR), UV spectroscopy and saturation solubility studies. Job’s method was employed for the determination of the stoichiometry of the inclusion complexes, which was found to be 2:1 for both guest–host systems. Molecular modeling studies were carried out for an in-depth characterization of the interaction between drug substance and cyclodextrins (CDs). The physicochemical properties of the supramolecular systems differ from those of RSP, demonstrating the inclusion complex formation between drug and CDs. The RSP solubility was enhanced as a result of drug encapsulation in the CDs cavity, the higher increase being obtained with DM-β-CD as host; the guest–host system RSP/DM-β-CD can thus be a starting point for further research in developing new formulations containing RSP, with enhanced bioavailability.

Thermodynamic investigation of manganese(III) 5-(1-(4-carboxybutyl)pyridinium-4-yl) 10,15,20-tris-(1-methylpyridinium-4-yl)porphyrin with calf thymus DNA

2009 ◽  
Vol 13 (08n09) ◽  
pp. 964-972 ◽  
Author(s):  
Hamid Dezhampanah ◽  
Abdol-Khalegh Bordbar ◽  
Shahram Tangestaninejad
Keyword(s):  
Fluorescence Emission ◽  
Resonance Light Scattering ◽  
Water Soluble ◽  
Calf Thymus Dna ◽  
External Mode ◽  
Calf Thymus ◽  
Enthalpy And Entropy Changes ◽  
Enthalpy And Entropy ◽  
Hoff Equation ◽  
Ct Dna

Binding properties of two water-soluble porphyrins, manganese(III) 5-(1-(4-carboxybutyl)pyridinium-4-yl) 10,15,20-tris(1-methylpyridinium-4-yl)porphyrin ( Mn(III)5-CBPyP ) and manganese(III) 5,10,15,20-tetrakis(1-methylpyridinium-4-yl)porphyrin ( Mn(III)TMPyP ), in the presence of various concentration of calf thymus DNA (ct-DNA), has been studied in 7.5 mM phosphate buffer, pH = 7.2 and at various temperatures by UV-vis absorption, resonance light scattering (RLS) and fluorescence spectroscopy and viscosity measurement. Optical absorption and RLS measurements have demonstrated three different species of both porphyrins form in DNA solution. The thermodynamic parameters were calculated by van't Hoff equation at various temperatures. The values of -4.89 kJ.mol-1 and +65.98 J.mol-1.K-1 for Mn(III)5-CBPyP and -14.92 kJ.mol-1 and +15.46 J mol-1.K-1 for TMPyP were estimated for enthalpy and entropy changes of interaction, respectively. The data indicate that the process is exothermic and enthalpy- and entropy-driven, suggesting that electrostatic forces play a considerable role in the interaction process. The binding of both porphyins to DNA quenches fluorescence emission of ethidium bromide (EB) and the quenching process obeys linear Stern-Volmer relationship, indicating the quenching of electron transfer of EB from its binding sites by these porphyrins. The results of using these techniques indicate the external mode of binding for both porphyrins and a higher binding affinity of Mn(III)5-CBPyP with respect to Mn(III)TMPyP .

p-Trifluoroacetophenone Oxime Ester Derivatives: Synthesis, Antimicrobial and Cytotoxic Evaluation and Molecular Modeling Studies

2020 ◽  
Vol 17 (2) ◽  
pp. 169-183 ◽  
Author(s):  
İrem Bozbey ◽  
Suat Sari ◽  
Emine Şalva ◽  
Didem Kart ◽  
Arzu Karakurt
Keyword(s):  
Molecular Modeling ◽  
Neuroblastoma Cell ◽  
Neuroblastoma Cells ◽  
Cytotoxic Agents ◽  
Human Neuroblastoma Cell ◽  
Human Neuroblastoma ◽  
Modeling Studies ◽  
Broth Microdilution Method ◽  
Molecular Modeling Studies

Background: Azole antifungals are among the first-line drugs clinically used for the treatment of systemic candidiasis, a deadly type of fungal infection that threatens mostly immunecompromised and hospitalized patients. Some azole derivatives were also reported to have antiproliferative effects on cancer cells. Objective: In this study, 1-(4-trifluoromethylphenyl)-2-(1H-imidazol-1-yl)ethanone (3), its oxime (4), and a series of its novel oxime ester derivatives (5a-v) were synthesized and tested for their in vitro antimicrobial activities against certain ATCC standard strains of Candida sp. fungi and bacteria. The compounds were also tested for their cytotoxic effects against mouse fibroblast and human neuroblastoma cell lines. Molecular modeling studies were performed to provide insights into their possible mechanisms for antifungal and antibacterial actions. Methods: The compounds were synthesized by the reaction of various oximes with acyl chlorides. Antimicrobial activity of the compounds was determined according to the broth microdilution method. For the determination of cytotoxic effect, we used MTS assay. Molecular docking and QM/MM studies were performed to predict the binding mechanisms of the active compounds in the catalytic site of C. albicans CYP51 (CACYP51) and S. aureus flavohemoglobin (SAFH), the latter of which was created via homology modeling. Results: 5d, 5l, and 5t showed moderate antifungal activity against C. albicans, while 3, 5c, and 5r showed significant antibacterial activity against Staphylococcus aureus and Pseudomonas aeruginosa. Most of the compounds showed approximately 40-50% inhibition against the human neuroblastoma cells at 100 µM. In this line, 3 was the most potent with an IC50 value of 82.18 μM followed by 5a, 5o, and 5t. 3 and 5a were highly selective to the neuroblastoma cells. Molecular modelling results supported the hypothesis that our compounds were inhibitors of CAYP51 and SAFH. Conclusion: This study supports that oxime ester derivatives may be used for the development of new antimicrobial and cytotoxic agents.

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