Synthesis, crystal structure, Hirshfeld surface, computational and biological studies of spiro-oxindole derivatives as MDM2-p53 inhibitors.

The spiro-oxindole derivatives were synthesized via a 1,3-dipolar cycloaddition approach and characterized by FT-IR, H, C NMR and mass spectral techniques. The single crystal XRD of 6d further validates the formation of compounds. DFT calculations indicated the reactive nature of compound 6d.

Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson's, anti-lung cancer, and anti-human infectious agent.

The potential of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) as an anti-Parkinson's, anti-lung cancer, and anti-human infectious agent was extensively assessed in the current study. To accomplish this, the compound BFDP was synthesised and analysed using several spectroscopic approaches, such as NMR, mass and FT-IR spectral studies. The computational calculations for the molecule were carried out using density functional theory (DFT) at the B3LYP/6-311G++ (d,p) level of theory.

Design of new energetic materials based on derivatives of 1,3,5-trinitrobenzenes: A theoretical and computational prediction of detonation properties, blast impulse and combustion parameters.

This paper reports the design of some of the new ionic based high energy materials derived from the anion of picric acid (2,4,6-trinitrobenzene-1-ol), styphnic acid (2,4,6-trinitrobenzene-1,3-diol) and 2,4,6-trinitrophloroglucinol (2,4,6-trinitrobenzene-1,3,5-triol) and cation derived from the key synthon molecules such as 5-trifluoromethyl-1-tetrazole, 5-dinitromethyl-1-tetrazole and 5-azido-1-tetrazole-1-carbonitrile. The detonation properties of these newly proposed compounds are predicted by using software such as EXPLO-5, EXTEC and LOTUSES and Keshvarz method. Moreover, other explosive parameters such as density, gurney velocity, and oxygen balance and decomposition products of the newly designed molecules have also been predicted and reported for the first time in this manuscript.

Photoisomerization of trans-2-[4'-(dimethylamino)styryl]benzothiazole.

Photoreaction of trans-2-[4'-(dimethylamino)styryl]benzothiazole (t-DMASBT) under direct irradiation has been investigated in dioxane, chloroform, methanol and glycerol to understand the mechanism of photoisomerization. Contrary to an earlier report, isomerization takes place in all these solvents including glycerol. The results show that restriction on photoisomerization leads to the increase in fluorescence quantum yield in glycerol.

Regiospecific synthesis and biological evaluation of spirooxindolopyrrolizidines via [3+2] cycloaddition of azomethine ylide.

Reaction of (E)-3-aryl-1-(thiophen-2-yl)prop-2-en-1-ones with azomethine ylide (generated in situ via decarboxylative condensation of isatin with l-proline) in refluxing methanol afforded 1'-(aryl)-2'-(2-thienylcarbonyl)-spiro[3H-indole-3,3'-[3H]pyrrolizin]-2-ones as the sole product in a regiospecific manner. The synthesized compounds have been characterized by their elemental, analytical and spectral studies. The synthesized compounds were screened for their antibacterial and antifungal activities against a spectrum of microbial organisms.