Aromaticities of monosubstituted benzenes and thiophenes

The aromaticities of monosubstituted benzenes and thiophenes have been estimated using a method based on dilution shifts proposed earlier. As a result of such studies, a novel method for the study of molecular association in aromatic compounds has been proposed and utilised to study association in phenol and aniline.     

Theory of collective dynamics of liquid polyvalent metal: Hg

Recently suggested microscopic theory of collective dynamics of a liquid has been used to successfully explain the detailed experimental dynamic structure factor of liquid mercury at room temperature, observed experimentally recently using high resolution inelastic X-ray scattering for various momentum transfers lying in the range 3 nm⁻¹–37.1 nm⁻¹.     

Synthesis,antimicrobial and anti-inflammatory activities of some novel 5-substituted imidazolone analogs

In view of potent antimicrobial and anti-inflammatory activities exhibited by 5-substituted imidazolones, a variety of novel imidazolone analogs 3a-l were synthesized by the condensation of different substituted oxazolones 1 with various aromatic amines 2. All the synthesized compounds were screened for in vitro activities against a panel of Gram-positive and Gram-negative bacteria and the yeast-like pathogenic fungus Candida albicans. Several analogs produced good or moderate activities particularly against the tested Gram-positive bacteria Micrococcus luteus and Gram-negative bacteria Pseudomonas aeruginosa and. Meanwhile, compounds 3b and 3c displayed marked antifungal activity against C. albicans. In addition, the in vivo anti-inflammatory activity of the synthesized compounds was determined using the carrageenin-induced paw oedema method in rats. Two of 5-substituted imidazolone derivatives, 3k and 3d show good anti-inflammatory activity. The structures of all the newly synthesized compounds were elucidated using IR, ¹H NMR and ¹³C NMR.     

Insight into microtubule destabilization mechanism of 3,4,5-trimethoxyphenyl indanone derivatives using molecular dynamics simulation and conformational modes analysis

Colchicine site inhibitors are microtubule destabilizers having promising role in cancer therapeutics. In the current study, four such indanone derivatives (t1, t9, t14 and t17) with 3,4,5-trimethoxyphenyl fragment (ring A) and showing significant microtubule destabilization property have been explored. The interaction mechanism and conformational modes triggered by binding of these indanone derivatives and combretastatin at colchicine binding site (CBS) of αβ-tubulin dimer were studied using molecular dynamics (MD) simulation, principle component analysis and free energy landscape analysis. In the MD results, t1 showed binding similar to colchicine interacting in the deep hydrophobic core at the CBS. While t9, t14 and t17 showed binding conformation similar to combretastatin, with ring A superficially binding at the CBS. Results demonstrated that ring A played a vital role in binding via hydrophobic interactions and got anchored between the S8 and S9 sheets, H8 helix and T7 loop at the CBS. Conformational modes study revealed that twisting and bending conformational motions (as found in the apo system) were nearly absent in the ligand bound systems. Absence of twisting motion might causes loss of lateral contacts in microtubule, thus promoting microtubule destabilization. This study provides detailed account of microtubule destabilization mechanism by indanone ligands and combretastatin, and would be helpful for designing microtubule destabilizers with higher activity.     

Molecular Targeting of Epidermal Growth Factor Receptor (EGFR) and Vascular Endothelial Growth Factor Receptor (VEGFR)

Epidermal growth factor receptor (EGFR) and vascular endothelial growth factor receptor (VEGFR) are two extensively studied membrane-bound receptor tyrosine kinase proteins that are frequently overexpressed in many cancers. As a result, these receptor families constitute attractive targets for imaging and therapeutic applications in the detection and treatment of cancer. This review explores the dynamic structure and structure-function relationships of these two growth factor receptors and their significance as it relates to theranostics of cancer, followed by some of the common inhibition modalities frequently employed to target EGFR and VEGFR, such as tyrosine kinase inhibitors (TKIs), antibodies, nanobodies, and peptides. A summary of the recent advances in molecular imaging techniques, including positron emission tomography (PET), single-photon emission computerized tomography (SPECT), computed tomography (CT), magnetic resonance imaging (MRI), and optical imaging (OI), and in particular, near-IR fluorescence imaging using tetrapyrrolic-based fluorophores, concludes this review.     

Solvent effects on proton chemical shifts in thiophenes

The effects of various polar and non-polar solvents on the proton chemical shifts in thiophene and its derivatives have been investigated. Results have been interpreted in terms of possible solute-solute, solute-solvent and solvent-solvent interactions in these systems.     

Determination of formaldehyde and acetaldehyde in mainstream cigarette smoke by high-performance liquid chromatography

A method is described for the determination of formaldehyde and acetaldehyde in mainstream cigarette smoke. This involved the collection and reaction of the aldehydes with 2,4-dinitrophenylhydrazine in aqueous acetonitrile. The high-performance liquid chromatographic separation and measurement of the various components directly in this reaction solution eliminated the need for a clean-up stage. Cigarette yields of greater than 5 micrograms of formaldehyde and 50 micrograms of acetaldehyde could be determined to estimated relative standard deviations of 0.07 and 0.05, respectively.     

Estimation of aromaticity by NMR dilution shifts

A correlation between the dilution shifts of aromatic protons in non-polar, isotropic solvents and the aromaticity of the ring has been established. The aromaticities of thiophene, furan and pyridine have been estimated and the values thus obtained are compared with those obtained from other methods. The merits and the limitations of the method have been pointed out.     

Self-association in aromatic thiols

Hydrogen bonding inortho andmeta toluene thiols has been studied from the dilution shifts of the SH and the aromatic protons in these compounds in non-polar, isotropic solvents. It has been shown that the thiols are present essentially as dimers and monomers. The values of the monomer-dimer equilibrium constants have been estimated, for both the thiols.