Synthesis, DFT, ADMET, and Docking studies of Novel Sulfonyl Piperidine Analogues containing 2,3-Dihydrobenzofuran-5-Carboxamide.

Background: The development of effective anti-cancer medicines with low side effects is imperative as cancer continues to be a leading cause of death globally. By obstructing the survival and growth of cancer cells, small-molecule medications have made tremendous progress in the field of cancer research. Several bioactive heterocyclic compounds, including derivatives of piperidine and 2,3-dihydrobenzofuran, have shown great promise and are found in various anti-cancer medications.

Difluoroenoxysilane: Expanding Allenamide Hydrodifluoroalkylation for Diverse Carbon Frameworks.

This study presents an effective route to access functionalizable fluorinated enamides characterized by their high regiospecificity around the allenamide. Synthetic applications of the resulting difluorocarbonyl-bearing enamide products were pursued through straightforward synthetic transformations to prepare unknown functionalized valuable halogenated O-heterocycles and C5 skeletons. Experimental mechanistic studies showed that hydrodifluoroalkylation occurs via a hidden Brønsted acid activation, thereby establishing a new electrophilic activation mode for allenamide through a conjugated iminium intermediate.

Dietary anti-inflammatory and anti-bacterial medicinal plants and its compounds in bovine mastitis associated impact on human life.

Bovine mastitis (BM) is the most common bacterial mediated inflammatory disease in the dairy cattle that causes huge economic loss to the dairy industry due to decreased milk quality and quantity. Milk is the essential food in the human diet, and rich in crucial nutrients that helps in lowering the risk of diseases like hypertension, cardiovascular diseases and type 2 diabetes. The main causative agents of the disease include various gram negative, and positive bacteria, along with other risk factors such as udder shape, age, genetic, and environmental factors also contributes much for the disease.

Acetate Assistance in Regioselective Hydroamination of Allenamides: A Combined Experimental and Density Functional Theory Study.

A key factor in the development of selective nucleophilic addition to allenamides is controlling the reactivity of electrophilic intermediates, which is generally achieved using an electrophilic activator via conjugated iminium intermediates. In this combined experimental and computational study, we show that a general and highly chemoselective hydroamination of allenamides can be accomplished using a combination of 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) and NaOAc. Experimental mechanistic studies revealed that HFIP mediates proton transfer to activate the allenamide, while the acetate additive significantly contributes to N-selective interception.

Novel N-(3-ethynyl Phenyl)-6,7-bis(2-methoxyethoxy)Quinazoline-4-amine Derivatives: Synthesis, Characterization, Anti-cancer Activity, and DFT Studies.

Background: Cancer is one of the most common reasons for mortality in the world. A continuous effort to develop effective anti-cancer drugs with minimum side effects has become necessary. The use of small-molecule drugs has revolutionized cancer research by inhibiting cancer cell survival and proliferation.

Efficient Approach for the Synthesis of Aryl Vinyl Ketones and Its Synthetic Application to Mimosifoliol with DFT and Autodocking Studies.

An efficient and elegant method was developed for the preparation of substituted phenyl vinyl ketones using low-cost and commercially available ethyl chloroformate and diisopropylethylamine as reagents. This methodology was also applied to the synthesis of natural products such as mimosifoliol and quinolines. Frontier molecular orbital (FMO) studies on mimosifoliol were carried out to understand its chemical reactivity.

Reactive oxygen species mediated apoptotic death of colon cancer cells: therapeutic potential of plant derived alkaloids.

Colorectal cancer (CRC) is one of the most deaths causing diseases worldwide. Several risk factors including hormones like insulin and insulin like growth factors (e.g.

General Hydroamination of Allenamides: Mechanistic Insights with an Acetate Adduct and 1,1,1,3,3,3-Hexafluoro-2-propanol.

The 1,1,1,3,3,3-hexafluoro-2-propanol-assisted allenamide activation enables metal-free regioselective intermolecular interception of amines, constituting a general C-N bond formation process for accessing value-added 1,3-diamines. Exclusive N-chemoselectivity (vs C for anilines) and regioselectivity were achieved for a broad range of substrates. Late-stage modification and further transformations of the 1,3-diamine products showcased the practicability and benefits of this strategy.

Synthesis, Characterization, and Biological Activities of Pendant Arm-Pyridyltetrazole Copper(II) Complexes: DNA Binding/Cleavage Activity and Cytotoxic Studies.

2-(1H-Tetrazol-5-yl)pyridine (L) has been reacted separately with Me2NCH2CH2Cl⋅HCl and ClCH2CH2OH to yield two regioisomers in each case, N,N-dimethyl-2-[5-(pyridin-2-yl)-1H-tetrazol-1-yl]ethanamine (L1)/N,N-dimethyl-2-[5-(pyridin-2-yl)-2H-tetrazol-2-yl]ethanamine (L2) and 2-[5-(pyridin-2-yl)-1H-tetrazol-1-yl]ethanol (L3)/2-[5-(pyridin-2-yl)-2H-tetrazol-2-yl]ethanol (L4), respectively. These ligands, L1-L4, have been coordinated with CuCl2 ⋅H2O in 1 : 1 composition to furnish the corresponding complexes 1-4. EPR Spectra of Cu complexes 1 and 3 were characteristic of square planar geometry, with nuclear hyperfine spin 3/2.

Temperature-dependent microwave dielectric relaxation studies of hydrogen bonded polar binary mixtures of propan-1-ol and propionaldehyde.

The molecular interaction between the polar systems of propan-1-ol and propionaldehyde for various mole fractions at different temperatures were studied by determining the frequency dependent complex dielectric permittivity by using the open-ended coaxial probe technique method in the microwave frequency range from 20 MHz to 20 GHz. The geometries are optimized at HF, B3LYP and MP2 with 6-311G and 6-311G+ basis sets. Dipole moments of the binary mixtures are calculated from the dielectric data using Higasi's method and compared with the theoretical results.