Strategies in Tuberculosis Drug Discovery.

Tuberculosis (TB) remains a serious threat to global public health, responsible for an estimated 1.5 million mortalities in 2018. While there are available therapeutics for this infection, slow-acting drugs, poor patient compliance, drug toxicity, and drug resistance require the discovery of novel TB drugs.

In silico discovery and in vitro activity of inhibitors against 7,8-diaminopelargonic acid synthase ( BioA).

Computer-aided drug discovery and development approaches such as virtual screening, molecular docking, and in silico drug property calculations have been utilized in this effort to discover new lead compounds against tuberculosis. The enzyme 7,8-diaminopelargonic acid aminotransferase (BioA) in (), primarily involved in the lipid biosynthesis pathway, was chosen as the drug target due to the fact that humans are not capable of synthesizing biotin endogenously. The computational screening of 4.

Synthesis and crystal structure of [2,7,12-trimethyl-3,7,11,17-tetra-aza-bicyclo-[11.3.1]hepta-deca-1(17),13,15-triene-κ(4) N]copper(II) bis-(perchlorate).

The title copper(II) complex of a pyridine-containing macrocycle (PyMAC), [Cu(C16H28N4)](ClO4)2, has been prepared. The crystal structure reveals the Cu(II) atom to be octahedrally coordinated by a tetradentate aminopyridine macrocyclic ligand surrounding the metal cation in a square-planar geometry. Two weakly bound perchlorate counter-ions occupy the axial sites above and below the macrocyclic plane.

Toward antituberculosis drugs: in silico screening of synthetic compounds against Mycobacterium tuberculosisl,d-transpeptidase 2.

Mycobacterium tuberculosis (Mtb) the main causative agent of tuberculosis, is the main reason why this disease continues to be a global public health threat. It is therefore imperative to find a novel antitubercular drug target that is unique to the structural machinery or is essential to the growth and survival of the bacterium. One such target is the enzyme l,d-transpeptidase 2, also known as LdtMt2, a protein primarily responsible for the catalysis of 3→3 cross-linkages that make up the mycolyl-arabinogalactan-peptidoglycan complex of Mtb.

Nickel(II) complexes of monofunctionalized pyridine-azamacrocycles: synthesis, structures, pendant arm "on-off" coordination equilibria, and peroxidase-like activity.

Novel nickel(II) complexes of pyridine-azamacrocycles (PyMACs) with pendant arms have been synthesized using simple, direct, and selective mono-N-functionalization of PyMACs. These complexes have been characterized by spectroscopy and X-ray crystallography. Nickel(II)-PyMAC complexes with a flexible pendant arm bearing a tertiary amine, a carboxylic acid, or an amide group exhibit structural and color changes due to "on-off" arm coordination to the metal center.

Emerging host-guest chemistry of synthetic nanotubes.

Emerging host-guest chemistry of synthetic nanotubes is reviewed, including the preparation of their encapsulation complexes, guest dynamics, exchange and potential applications.

Long synthetic nanotubes from calix[4]arenes.

We report the synthesis and encapsulation properties of long (up to 5 nm) molecular nanotubes 1-4, which are based on calix[4]arenes and can be filled with multiple nitrosonium (NO(+)) ions upon reaction with NO(2)/N(2)O(4) gases. These are among the largest nanoscale molecular containers prepared to date and can entrap up to five guests. The structure and properties of tubular complexes 1(NO(+))(2)-4(NO(+))(5) were studied by UV/Vis, FTIR, and (1)H NMR spectroscopy in solution, and also by molecular modeling.

A procedure for filling calixarene nanotubes.

Alkyl nitrites readily transfer nitrosonium into calixarene-based synthetic nanotubes thus offering a mild, effective and precise method to fill them.