scholarly journals Interaction of an abiraterone with calf thymus DNA: Investigation with spectroscopic technique and modeling studies

2019 ◽  
Author(s):  
Tanveer A. Wani ◽  
Nawaf Alsaif ◽  
Ahmed H. Bakheit ◽  
Seema Zargar ◽  
Abdurrahman A. Al-Mehizia ◽  
...  
Keyword(s):  
Binding Energy ◽  
Experimental Studies ◽  
Binding Constants ◽  
Binding Mode ◽  
Docking Studies ◽  
Spectroscopic Technique ◽  
Calf Thymus Dna ◽  
Quenching Effect ◽  
Mechanisms Of Toxicity ◽  
Calf Thymus

AbstractBinding of toxic ligands to DNA could result in undesirable biological processes, such as carcinogenesis or mutagenesis. Binding mode of Abiraterone (ABR), a steroid drug and ctDNA(calf thymus DNA was investigated in this study using fluorescence and ultraviolet–visible spectroscopy. The probable prediction of binding and the type of interaction forces involved in the arrangement between ABR and ctDNA were explored through spectroscopic and molecular docking studies. The results indicated the binding of ABR to ctDNA in the minor groove. The binding constants were in the range of 1.35 × 106 – 0.36× 106 L mol-1 at the studied temperatures. Fluorescence and spectrophotometric data suggested static quenching between ctDNA and ABR The endothermic values of thermodynamic parameters ΔH = -82.8 kJ mol−1; ΔS = - 161 J mol−1 K−1 suggested that hydrogen bonding is the main force involved in binding ctDNA and ABR. In experimental studies the free binding energy at 298K was −34.9 kJ mol−1 with the relative binding energy ≈ −29.65 kJ mol−1 of docked structure. The Ksv obtained for ABR-KI was similar to that for ABR-ctDNA -KI demonstrating no protection by ctDNA against quenching effect of KI. Thus, suggesting involvement of groove binding between ABR and ctDNA. No change in the fluorescence intensity of ABR-ctDNA was observed in presence of NaCl. Thus, ruling out the involvement of electrostatic interaction. These studies could serve as new insights in understanding the mechanisms of toxicity, resistance and side effects of ABR.

Binding of an anionic fluorescent probe with calf thymus DNA and effect of salt on the probe–DNA binding: a spectroscopic and molecular docking investigation

RSC Advances ◽  
2014 ◽  
Vol 4 (108) ◽  
pp. 63549-63558 ◽  
Author(s):  
Saptarshi Ghosh ◽  
Pronab Kundu ◽  
Bijan Kumar Paul ◽  
Nitin Chattopadhyay
Keyword(s):  
Molecular Docking ◽  
Dna Binding ◽  
Fluorescent Probe ◽  
Binding Mode ◽  
Docking Studies ◽  
Calf Thymus Dna ◽  
Molecular Docking Studies ◽  
Biologically Relevant ◽  
Calf Thymus

Binding mode of biologically relevant anionic probe, ANS, with ctDNA is divulged from spectroscopic and molecular docking studies.

Synthesis, biological investigation, calf thymus DNA binding and docking studies of the sulfonyl hydrazides and their derivatives

2016 ◽  
Vol 1107 ◽  
pp. 99-108 ◽  
Author(s):  
Shahzad Murtaza ◽  
Saima Shamim ◽  
Naghmana Kousar ◽  
Muhammad Nawaz Tahir ◽  
Muhammad Sirajuddin ◽  
...  
Keyword(s):  
Dna Binding ◽  
Docking Studies ◽  
Calf Thymus Dna ◽  
Biological Investigation ◽  
Calf Thymus

DNA-binding, photocleavage and anti-cancer activity of tin(IV) corrole

2018 ◽  
Vol 22 (09n10) ◽  
pp. 739-750 ◽  
Author(s):  
An-Na Xie ◽  
Zhao Zhang ◽  
Hua-Hua Wang ◽  
Atif Ali ◽  
Dong-Xu Zhang ◽  
...  
Keyword(s):  
Dna Binding ◽  
Binding Mode ◽  
Calf Thymus Dna ◽  
Free Base ◽  
Docking Analysis ◽  
Calf Thymus ◽  
Anti Cancer ◽  
Active Intermediate ◽  
Dna Scission ◽  
Cancer Activity

A new tin(IV) corrole, 5,10,15-tris(4-methoxycarbonylphenyl) corrole tin(IV) (1-Sn) was synthesized and characterized. The DNA binding, photocleavage and anti-cancer activity were studied and compared with its free-base. The interaction of 1-Sn and its free-base 1 with calf thymus DNA had been investigated by spectroscopic methods, viscosity measurements and molecular docking analysis. The results revealed that 1-Sn and 1 could interact with calf thymus DNA via an outside groove binding mode. Furthermore, although 1 displayed no photonuclease activity, 1-Sn exhibited good photonuclease activity as indicated by agarose gel electrophoresis, and superoxide anion might be the active intermediate for the DNA scission. Finally, 1 was nontoxic but 1-Sn displayed cytotoxicity towards A549 tumor cell lines.

scholarly journals Fluorescence and Molecular Simulation Studies on the Interaction between Imidazolium-Based Ionic Liquids and Calf Thymus DNA

Processes ◽  
2019 ◽  
Vol 8 (1) ◽  
pp. 13
Author(s):  
Khairulazhar Jumbri ◽  
Mohd Azlan Kassim ◽  
Normawati M. Yunus ◽  
Mohd Basyaruddin Abdul Rahman ◽  
Haslina Ahmad ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Double Helix ◽  
Structural Features ◽  
Docking Studies ◽  
Calf Thymus Dna ◽  
Valuable Insight ◽  
Screening Model ◽  
Calf Thymus ◽  
A Minor ◽  
Insight Into

This work presents a molecular level investigation on the nature and mode of binding between imidazolium-based ionic liquids (ILs) ([Cnbim]Br where n = 2, 4, 6) with calf thymus DNA. This investigation offers valuable insight into the mechanisms of interactions that can affect the structural features of DNA and possibly cause the alteration or inhibition of DNA function. To expedite analysis, the study resorted to using molecular docking and COnductor like Screening MOdel for Real Solvents (COSMO-RS) in conjunction with fluorescence spectroscopic data for confirmation and validation of computational results. Both the fluorescence and docking studies consistently revealed a weak interaction between the two molecules, which corresponded to the binding energy of a stable docking conformation in the range of −5.19 to −7.75 kcal mol−1. As predicted, the rod-like structure of imidazolium-based ILs prefers to bind to the double-helix DNA through a minor groove. Interestingly, the occurrence of T-shape π-π stacking was observed between the amine group in adenine that faces the aromatic ring of imidazole. In addition, data of COSMO-RS for the interaction of individual nucleic acid bases to imidazolium-based ILs affirmed that ILs showed a propensity to bind to different bases, the highest being guanine followed by cytosine, thymine, uracil, and adenine.

scholarly journals Synthesis of New Five Coordinated Copper(II) and Nickel(II) Complexes of L-Valine and Kinetic Study of Copper(II) with Calf Thymus DNA

2002 ◽  
Vol 9 (1-2) ◽  
pp. 81-90 ◽  
Author(s):  
Aijaz Ahmad Tak ◽  
Farukh Arjmand ◽  
Sartaj Tabassum
Keyword(s):  
Metal Ion ◽  
Binding Mode ◽  
Molar Conductance ◽  
Order Conditions ◽  
Calf Thymus Dna ◽  
First Order ◽  
Reversible Redox ◽  
Calf Thymus ◽  
Vis Spectroscopy ◽  
Kinetics Of

Five coordinated novel complexes of CuII and NiII have been synthesized from benzil and 1,3- diaminopropane-CuII/NiII complex and characterized by elemental analysis, i.r., n.m.r., e.p.r, molar conductance and u.v-vis, spectroscopy. The complexes are ionic in nature and exhibit pentaeoordinated geometry around the metal ion. The reaction kinetics of C25H36N5O2CuCl with calf thymus DNA was studied by u.v-vis, spectroscopy in aqueous medium. The complex after interaction with calf thymus DNA shows shift in the absorption spectrum and hypochromicity indicating an intercalative binding mode. The Kobs values have been calculated under pseudo-first order conditions. The redox behaviour of complex C25H36N5O2CuCl in the presence and in the absence of calf thymus DNA in the aqueous solution has been investigated by cyclic voltammetry. The cyclic voitammogram exhibits one quasi-reversible redox wave corresponding to CuII/CuI redox couple with E1/2 values of -0.377 and -0.237 V respectively at a scan rate of 0.1Vs-1 .On interaction with calf thymus DNA, the complex C25H36N5O2CuCl exhibits shifts in both Ep as well as in E1/2 values, indicating strong binding of the complex to the calf thymus DNA.

Exploring the mode of binding of the bioflavonoid kaempferol with B and protonated forms of DNA using spectroscopic and molecular docking studies

RSC Advances ◽  
2015 ◽  
Vol 5 (14) ◽  
pp. 10219-10230 ◽  
Author(s):  
Ankur Bikash Pradhan ◽  
Lucy Haque ◽  
Sutanwi Bhuiya ◽  
Suman Das
Keyword(s):  
Molecular Docking ◽  
Protonated Form ◽  
Docking Studies ◽  
Calf Thymus Dna ◽  
Molecular Docking Studies ◽  
Calf Thymus ◽  
Protonated Forms

Mode of binding of kaempferol with B and protonated form of calf thymus DNA.

N-Methylpyridylporphyrin tailed with folate conjugate as a potential lysosomal-targeted photosensitizer: Synthesis, DNA interaction, singlet oxygen and subcellular localization

2019 ◽  
Vol 23 (06) ◽  
pp. 679-684
Author(s):  
Yi-Mei Zhao ◽  
Qian-Qian Lu ◽  
Si Yao ◽  
Hui-Fang Su ◽  
Hong-Jian Liu ◽  
...  
Keyword(s):  
Photodynamic Therapy ◽  
Singlet Oxygen ◽  
Fluorescence Spectra ◽  
Binding Constants ◽  
Binding Mode ◽  
Dna Interaction ◽  
H Nmr ◽  
Calf Thymus ◽  
Folate Conjugate ◽  
Tumor Drugs

In recent years, great interest has been focused on the use of photosensitizers (PS) for photodynamic therapy (PDT) as safe and effective anti-tumor drugs. As a good lysosomal-targeted drug, folic acid (FA) is highly interesting as well. [Formula: see text]-methylpyridylporphyrin tailed with folate conjugate (Me-Por-FA) was newly designed and synthesized and the structure was confirmed by UV-vis, IR, 1H NMR, MS and elemental analysis. The interaction of this porphyrin with calf thymus DNA was the intercalative binding mode, which was confirmed by ultraviolet and fluorescence spectra, and the binding constants [Formula: see text] was 6.24 × 104 L/mol. The singlet oxygen (1O[Formula: see text] generated by Me-Por-FA was determined by 1, 3-diphenylisobenzofuran (DPBF) method using tetrapyridylporphyrin (H[Formula: see text]TMPyP) as a comparison with the following order: H2TMPyP > Me-Por-FA. Stained with LysoTracker[Formula: see text] Green DND-26, Me-Por-FA was mainly distributed over the lysosomes during 4 h, but H[Formula: see text]TMPyP was not. This suggests that Me-Por-FA could be developed as a targeted photosensitizer for precise photodynamic therapy.

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