Journal of Applied Organometallic Chemistry
Volume:1 Issue: 3, Jul 2021

Baclofen, a lipophilic derivative of GABA (gamma-Aminobutyric acid), which acts as an inhibitory neurotransmitter in CNS (central nervous system) was synthesized by Witting olefination-Claisen rearrangement protocol. 4-Chlorobenzaldehyde was subjected to Wittig reaction with ((allyloxy)methylene)triphenyl-phosphane to give 1-(2-(allyloxy)vinyl)-4-chlorobenzene which on heating under reflux condition in toluene underwent Claisen rearrangement to give 2-(4-chlorophenyl)pent-4-enal. Aldehyde was reduced to corresponding alcohol 2-(4-chlorophenyl)pent-4-en-1-ol as an important precursor which can be used for the synthesis of Baclofen and different GABA derivatives. Further tosylation, formation-reduction of azide group and oxidative ozonolysis of terminal double bond yields 4-amino-3-(4-chlorophenyl)butanoic acid in excellent yield. Therefore, an efficient method was developed for the synthesis of (±)-Baclofen in a simple seven step procedure.

Pyridazine derivatives are significant bioactive molecules having wide range of biological activities. Phosphodiesterase (PDE) enzymes, particularly PDE-III, PDE-IV, and PDE-V are inhibited by some pyridazine compounds. PDEs are cyclic nucleotide-hydrolyzing enzymes that regulate intracellular levels of the secondary messengers (cAMP and cGMP), cell activities and their specific inhibitory effects for the treatment of various disorders. PDE isoenzyme selective inhibitors include PDE-III inhibitors for congestive heart failure (CHF), PDE-IV inhibitors for inflammatory disorders, and PDE-V inhibitors for erectile dysfunction. The PDE-V inhibitor should be utilized in pulmonary hypertension. In this article, study the PDE activities of various pyridazine compounds.

We have applied density functional theory calculations to study the polarizabilities of the LiF decorated B12N12 cages (B12N12LinFn derivatives, n=1-12). The mean polarizability of LiF decorated B12N12 cages (23.455-238.882 Å3) are higher than that of B12N12 (20.831 Å3). DFT calculations are shown that polarizabilities of LiF decorated B12N12 cages marginally depend on the position of decorated LiF units and are determined by the number of LiF units. The polarizabilities of B12N12LinFn cages grow linearly with the increase of n, and are characterized by depression of polarizability. The equation depicting the polarizability as a function of the number of added units has been developed which may be important in the design of decorated BN cages with polar characteristics.

A single-pot, tandem reaction in which cyclization through condensation of 1, 2-diphenylethane-1, 2-dione, benzaldehyde, aniline, and ammonium acetate has been accomplished by orthodox condition. The reaction has been conducting in an aqueous medium with help of glycine. This compact purveys corresponding tetra-substituted imidazole derivatives in high yields, shorter duration of reaction, and simple work-up procedures with the green facets by eschewing harmful reagents.

Multifunctional magnetic nanostructures were considered by different functional organic groups to use as a drug delivery arrangement in cancer therapy. The modulating nonmagnetic core-shell, yolk-shell structures, and the MRI-monitored drug release cells were applied in cancer therapy. Furthermore, magneto-fluorescent nanocarriers with fluorescent and superparamagnetic features were used in bioimaging and MRI, respectively.

Phenothiazines are synthetic antipsychotics with a wide range of biological effects. Their properties are determined by the structure and variety of substituents in the heterocyclic system. It is known that various quantum chemical properties have a significant influence on drug behavior in biological systems. Because of the diversity in the chemical structure of phenothiazines and other drugs that include heterocyclic systems, quantum chemical calculations provide useful methods for predicting their effects. This study made an attempt to describe the physicochemical properties and the molecular docking simulation of phenothiazine derivatives. To predict the reactivity of phenothiazine derivatives, DFT-based descriptors including certain highest occupied molecular orbital and lowest unoccupied molecular orbital, energy gap, electronic chemical potential, chemical hardness, nucleophilicity, and electrophilicity were performed by using B3LYP / 6311 ++ G (d, p) level. The most and least active compounds were docked to the protein proteins glycosylphosphatidylinositol phospholipase D inhibitor (1GYM), anaphylatoxin receptor antagonist (6C1Q), arylacetonitrilase inhibitor (3UGC) and aspulvinone dimethylallyl transferase inhibitor (3RIX) to confirm the observations of DFT models and elucidate the mode of binding between this type of compound and the corresponding protein.