In this article, cyclic peptides (CP) with lipid substituents were theoretically designed. The dynamical behavior of the CP dimers and the cyclic peptide nanotube (CPNT) without lipid substituents in the solution (water and chloroform) during the 50 ns molecular dynamic (MD) simulations has been investigated. As a result, the CP dimers and CPNT in a non-polar solvent are more stable than in a p...

5-Chloropyrazinamide (5-Cl-PZA) is an inhibitor of mycobacterial fatty acid synthase I with a broad spectrum of antimycobacterial activity in vitro. Some N-phenylpyrazine-2-carboxamides with different substituents on both the pyrazine and phenyl core possess significant in vitro activity against Mycobacterium tuberculosis. To test the activity of structures combining both the 5-Cl-PZA and anili...

A series of new tautomeric azonaphthols are synthesized and the possibilities for molecular switching are investigated using molecular spectroscopy, X-ray analysis and density functional theory quantum chemical calculations. Two opposite effects that influence switching are studied: attaching a piperidine sidearm, and adding substituents to the phenyl ring. On the one hand, the attached piperid...

Photoswitching and fluorescent properties of sulfone derivatives of 1,2-bis(2-alkyl-4-methyl-5-phenyl-3-thienyl)perfluorocyclopentene, 1-5, having methyl, ethyl, n-propyl, i-propyl, and i-butyl substituents at the reactive carbons (2- and 2'-positions) of the thiophene 1,1-dioxide rings were studied. Diarylethenes 1-5 underwent isomerization reactions between open-ring and closed-ring forms upo...

n-Butyllithium/N,N,N',N'-tetramethylethylenediamine-mediated ortholithiations of aryloxazolines are described. Methyl substituents on the aryloxazoline and substituents at the meta position of the arenes (methoxy, oxazolinyl, and fluoro) influence the rates and the mechanisms. Monomer- and dimer-based reactions are implicated. Density functional calculations probe details of the mechanism and s...

Application of aromaticity indices to geometries of rings of eleven derivatives of fulvene, two salts of cyclopentadienyl, and nine derivatives of heptafulvene gives a coherent view in line with expectation due to the (4n + 2) rule: electron-donating substituents attached to exocyclic carbon atom in fulvenes and electron-accepting substituents attached to heptafulvenes increase significantly th...

Twisted two-dimensional aromatic frameworks have been prepared by overcrowding the nodes with bulky and rigid substituents. The highly distorted aromatic framework with alternating out-of-plane substituents results in diminished interlayer interactions that favor the exfoliation and dispersion of individual layers in organic media.

Cyclometallated phenyls with substituents para to the metal have a larger impact on the redox potentials and emission of complexes [Ir(R-ppz)(2)(bipy)][PF(6)] than substituents at the meta position and hence enable tuning of emission wavelength over a wider range using the same substituent.

Peripheral substitution with electron-donating (push) and electron-withdrawing (pull) substituents caused a sizeable red-shift of the Q band absorption and fluorescence of subporphyrazine, and the red-shift was controlled by the push substituents. Control of the chromophore symmetry and inherent molecular chirality arising from the pattern of substitution were also investigated.