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The present report describes a new series of amide functionalized 20- and 30-aminomethylferrocene derived from ferrocenylmethylamine. The compounds 1a-5a and 1b-5b were characterized by microanalysis, 1H, 13C NMR, UV–visible, fluorescence, FTIR, thermogravimetric and crystallographic techniques. The X-ray analysis demonstrated the ability of these molecules to form various intermolecular hydrogen bonding interactions, as verified by Hirshfeld surface analysis. All the compounds were evaluated against MCF 7, IMR 32, HepG2 and immortal L132 cell lines by MTT assay and the results were compared with cisplatin. Interestingly, many compounds were very active against all the investigated cell lines and proved to be more potent as cytotoxic agents than cisplatin. The western blot, gene expression, mitochondrial membrane potential and flow cytometry study were used to investigate the mode of action of these derivatives as antitumor agents. The results showed apoptotic property of the compounds by modulating inflammatory pathway against human tumor cells of different origin. We performed the density functional theory calculations and molecular docking to rationalize the experimental results.

Optically pure enantiomeric pair viz. ferrocene functionalized chiral tertiary amines S,S-(-)-1 and R,R-(+)-2 have been synthesized from ferrocenylmethylamine to probe the influence of chirality and the redox potential on their anti-proliferative activity. Compounds were characterized by microanalysis, HPLC, 1H, 13C NMR, UV-visible, fluorescence, FTIR, thermogravimetric and crystallographic techniques. The single crystal X-ray diffraction (SCXRD) study revealed that the molecules of 1 holding S,S-chirality at benzylic carbons forms a fascinating M-helix while 2 holding R,R-chirality at benzylic carbons forms P-helix by involving intra- and intermolecular H-bonding interactions as verified by Hirshfeld surface analysis. Chirality-related influence was observed on the antiproliferative activity of enantiomeric pair and at the supramolecular level. For instance, enantiomer R,R-(+)-2 is found to be highly active against all the investigated human carcinoma cell lines MCF 7, IMR 32, HepG2, and immortal L132 cell lines. In particular, R,R-(+)-2 exhibited more than 10 folds better antiproliferation (IC 50: 6.35±0.19 μM) than other enantiomer S,S-(-)-1 (IC50: 65.96 ± 0.12 μM) and four folds better activity than highly successful anticancer drug, cisplatin (IC50: 24.3 ± 1.7 μM) against Hep G2 cell line. The electrochemical, DFT calculations and molecular docking study have been performed to justify the experimental outcomes.

Thirty phenolic ether derivatives of scopoletin modified at the 7-hydroxy position were synthesized, and their structures were confirmed by IR,1H-NMR,13C-NMR, MS and elemental analysis. Preliminary acaricidal activities of these compounds against female adults of Tetranychus cinnabarinus (Boisduval) were evaluated using the slide-dip method. The results indicated that some of these compounds exhibit more pronounced acaricidal activity than scopoletin, especially compounds 32, 20, 28, 27 and 8 which exhibited about 8.41-, 7.32-, 7.23-, 6.76-, and 6.65-fold higher acaricidal potency. Compound 32 possessed the the most promising acaricidal activity and exhibited about 1.45-fold higher acaricidal potency against T. cinnabarinus than propargite. Statistically significant 2D-QSAR model supports the observed acaricidal activities and reveals that polarizability (HATS5p) was the most important parameter controlling bioactivity. 3D-QSAR (CoMFA: q2 = 0.802, r2 = 0.993; CoMSIA: q2 = 0.735, r2 = 0.965) results show that bulky substituents at R4, R1, R2 and R5 (C6, C3, C4, and C7) positions, electron positive groups at R5 (C7) position, hydrophobic groups at R1 (C3) and R2 (C4), H-bond donors groups at R1 (C3) and R4 (C6) will increase their acaricidal activity, which provide a good insight into the molecular features relevant to the acaricidal activity for further designing novel acaricidal agents. Molecular docking demonstrates that these selected derivatives display different bide modes with TcPMCA1 from lead compound and they interact with more key amino acid residues than scopoletin. In silico ADME properties of scopoletin and its phenolic ether derivatives were also analyzed and showed potential to develop as good acaricidal candidates.

Compounds of Formula (I), which are activators of long form cyclic nucleotide phosphodiesterase-4 (PDE4) enzymes, are provided. Methods and uses of these compounds for the treatment or prevention of disorders requiring a reduction of second messenger responses mediated by cyclic 3',5'-adenosine monophosphate (cAMP) are also described.

A series of 18 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid amide (DOTAM)-alkyl derived complexes with selected late lanthanide(III) cations (Dy3+, Tb3+, and Tm3+) has been synthesized; their magnetic properties have been evaluated and compared to those derived from DOTAM. Peralkylation of cyclen with corresponding N-iodoacetyl amines was utilized as the key step in the synthesis. Chemical exchange saturation transfer (CEST) spectra of the complexes have been acquired at 37 C, revealing that Tm3+-derived DOTAM-alkyl complexes possess the most favorable properties as potential paramagnetic chemical exchange saturation transfer (PARACEST) magnetic resonance imaging (MRI) contrast agents.

Hydrophobic tags, derived from iodoacetamide, were synthesized, characterized, and utilized to alkylate peptide E-76, a known inhibitor of coagulation factor VIIIa, and two other cysteine containing peptides. The electrospray response of each tagged pepti

(Martix presented) β-Substituted α,β-unsaturated α-nitro esters and amides undergo radical conjugate additions when treated with an appropriate Lewis acid. Deuterium studies revealed that the acidic α-stereocenter of the α-nitro ester products does not racemize under strictly controlled workup conditions. The α-nitro amides did racemize significantly during chromatography, but this could be greatly minimized by subjecting the crude adducts to subsequent transformations. The conjugate addition products can be elaborated into β-substituted α-amino acids in two simple steps.