NMR Spectroscopy for Studying Interactions of Bioactive Molecules

Novak, Predrag; Jednačak, Tomislav

doi:10.5599/obp.7.5

Cited by 4 publications

(8 citation statements)

References 133 publications

(162 reference statements)

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“…The chemical shifts in two solvents are very similar and are given in Table 1. Calculated GIAO 13 C chemical shift shows a good agreement with the experimental values confirming our initial assignments. Systematic differences in calculated shifts emerge due to a balance between the accuracy determined by the method used and computational costs.…”

Section: Nmr Assignments and Structure Elucidationsupporting

confidence: 85%

“…13 C proton decoupled, DEPT 90 and DEPT 135 spectra with spectral widths of 18030 Hz were collected with 256 to 1024 scans. Digital resolution was 0.11 Hz per point for 13 C proton decoupled experiment and 0.55 Hz per point for DEPT experiments.…”

Section: Nmr Spectroscopymentioning

confidence: 99%

“…Proton and carbon chemical shifts were assigned by a combined use of one-( 1 H, APT or 13 C proton decoupled) and two-dimensional NMR experiments (COSY, HSQC and HMBC). In order to assess conformation of 1 in solution two-dimensional NOESY sequence was applied.…”

Section: Nmr Assignments and Structure Elucidationmentioning

confidence: 99%

“…Many of bioactive molecules and drugs exert their biological activity via hydrophobic and/or hydrogen bonding interactions with their biological targets. 13,14 Hence, it is important to get a closer insight into these interactions in order to design molecules with improved biological profile. Hydrogen bonds in solution are usually studied by the use of various spectroscopic and theoretical methods.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis, Structural Characterization and Hydrogen Bonding of Mono(salicylidene)carbohydrazide

Novak¹,

Jednačak²,

Vuković³

et al. 2012

Croat. Chem. Acta

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Abstract. The condensation reaction between carbohydrazide and salicylaldehyde in different solvents gave mono(salicylidene)carbohydrazide (1). The structure of 1 in solution has been determined by using experimental (NMR and UV spectroscopies and Mass spectrometry) and quantum chemical (DFT) methods. It has been demonstrated that 1 adopts the hydroxy-one tautomeric form which is in accordance with previously published results for the related systems. Changes in NMR chemical shifts and calculations have pointed towards a formation of intra-and intermolecular hydrogen bonds, the later being weaker and easily broken at higher temperatures. These results can further be exploited for better understanding of the role hydrogen bonds can play in bioactivity of related derivatives. (doi: 10.5562/cca2123)

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Section: Nmr Assignments and Structure Elucidationsupporting

confidence: 85%

Section: Nmr Spectroscopymentioning

confidence: 99%

Section: Nmr Assignments and Structure Elucidationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Synthesis, Structural Characterization and Hydrogen Bonding of Mono(salicylidene)carbohydrazide

Novak¹,

Jednačak²,

Vuković³

et al. 2012

Croat. Chem. Acta

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“…The beam is focused on a frozen sample solution embedded in a thin, vitreous layer of ice at the temperature around −180 • C. After interacting with the sample, the transmitted beams are directed to an electron detector and transformed into images [23]. Another analytical approach is based on NMR spectroscopy, which is a powerful method for probing macrolide interactions, since it can provide a wealth of information at nearly physiological conditions [24]. As shown in Figure 2c, the solution or solid-state sample in the magnet absorbs radiofrequency (rf) radiation.…”

Section: Introductionmentioning

confidence: 99%

Advanced Methods for Studying Structure and Interactions of Macrolide Antibiotics

Jednačak

Mikulandra

Novak

2020

IJMS

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Macrolide antibiotics are macrocyclic compounds that are clinically used and prescribed for the treatment of upper and lower respiratory tract infections. They inhibit the synthesis of bacterial proteins by reversible binding to the 23S rRNA at or near the peptidyl transferase center. However, their excellent antibacterial profile was largely compromised by the emergence of bacterial resistance. Today, fighting resistance to antibiotics is one of the greatest challenges in medicinal chemistry. Considering various physicochemical properties of macrolides, understanding their structure and interactions with macromolecular targets is crucial for the design of new antibiotics efficient against resistant pathogens. The solid-state structures of some macrolide-ribosome complexes have recently been solved, throwing new light on the macrolide binding mechanisms. On the other hand, a combination of NMR spectroscopy and molecular modeling calculations can be applied to study free and bound conformations in solution. In this article, a description of advanced physicochemical methods for elucidating the structure and interactions of macrolide antibiotics in solid state and solution will be provided, and their principal advantages and drawbacks will be discussed.

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Curcumin, a potential initiator of apoptosis via direct interactions with Bcl‐xL and Bid

et al. 2021

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Apoptosis is a naturally occurring process during the growth and development of multicellular organisms and is increasingly active during times of cellular stress such as in response to intracellular DNA damage when removal of the host cell is paramount to prevent cancer. Unfortunately, once formed, cancer cells become impervious to apoptosis, creating a desperate need to identify an approach to induce apoptosis in these cells. An attractive option is to focus efforts on developing and locating compounds which activate apoptosis using natural compounds. Curcumin is a natural component in turmeric and is well-known for its pharmacological effects in preventing and combating many ailments and has been shown to decrease the rapid proliferation of a wide variety of tumor cells. However, to date, the apoptotic intermediates and interactions through which curcumin exerts its cytotoxic effects are unknown. Motivated by reports linking the intracellular modulation of the concentrations of Bid and Bcl-xL, following curcumin administration to cancer cells, we set out to probe for potential intermolecular interactions of these proteins with curcumin.Using several biophysical techniques, most notably, fluorescence, circular dichroism and nuclear magnetic resonance spectroscopy, we reveal binding interactions of curcumin with both Bcl-xLΔC and full-length Bid (Bid-FL) and prove that this binding is hydrophobically driven and localized to well-known functional regions of each protein. Specifically, our NMR studies show that while Bid-FL interacts with curcumin through its hydrophobic and pore forming helices (α6-α7), Bcl-xLΔC interacts with curcumin via its BH3 binding pocket (α2-α3-α4-α5), a critical region for mediating apoptosis.

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NMR Spectroscopy for Studying Interactions of Bioactive Molecules

Cited by 4 publications

References 133 publications

Synthesis, Structural Characterization and Hydrogen Bonding of Mono(salicylidene)carbohydrazide

Synthesis, Structural Characterization and Hydrogen Bonding of Mono(salicylidene)carbohydrazide

Advanced Methods for Studying Structure and Interactions of Macrolide Antibiotics

Curcumin, a potential initiator of apoptosis via direct interactions with Bcl‐xL and Bid

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