Journal of Applied Organometallic Chemistry
Volume:1 Issue: 2, Apr 2021

The present investigation describes antimicrobial, computational, study of (E)-2-((1H-indol-3-yl)methylene)-2,3-dihydro-1H-inden-1-one (IMDHI) molecule. The spectroscopic characterization methods such 1H NMR, and 13C NMR techniques were used to confirm the structure of the (IMDHI) molecule. Antimicrobial activity of the IMDHI molecule was evaluated against two Gram-negative (E. coli & P.Vulgaris) and two Gram-positive (S. aureus & B. subtilis) bacteria whereas antifungal investigation was performed against A.Niger and C.albicans fungal species. The IMDHI molecule is found to display a strong activity against E. coli, P.Vulgaris, and, B. subtilis bacterial strains. The density functional theory (DFT) calculations were performed using the Gaussian-03 package. The B3LYP/6-31G(d,p) basis set was used for the evaluation of the molecular structure, electronic properties, and chemical reactivity properties. ionization potential, electron affinity, electronegativity, chemical hardness and softness, global electrophilicity, and chemical potential were calculated using HOMO and LUMO energy values. To investigate the electron distribution, Mulliken atomic charges and molecular electrostatic potential surfaces were discussed.

A synthesis of series of 3, 5-diaryl isoxazoles has been described. The Cu salt in DMF with EDU base induces oxidative dehydrogenation of 2-(5-phenyl-4,5-dihydroisoxazol-3-yl) phenol results in the formation of 2-(5-phenylisoxazol-3-yl) phenol in excellent yields under mild reaction conditions. The present protocol contains cheap catalyst, easy workup, normal reaction conditions and high selectivity.

Cyclooxygenase (COX) is a key enzyme in the biosynthetic pathway leading to the formation ofprostanoids, including prostaglandins, prostacyclin and thromboxane, which are mediatorsof inflammation. COX-2, undetectablein normal tissues, and induced during inflammation,hypoxia and Wnt-signalling, is present in many cancers. A series of dimeric 2-hydroxy-1, 4-naphthoquinone analogues was designed and subsequently synthesized via single step conversion of readily available aromatic aldehydes. All compoundswere evaluated by cyclooxygenase-2 (COX-2) assays in vitro by surface plasmon resonance(SPR) to determine inhibitorypotency. Compounds 1-10 showed moderate to good inhibition with Kd values ranging from 1.25x10-6M to 1.97x10-10M for COX-2. Diclofenac and nimesulide were taken as standard drugs to compare the results of SPR assay.Mode of binding of most potent compound 10 (Kd=1.97x10-10M) was further investigatedby molecular docking studies. Multiple receptor conformations (MRC) of the binding site were generated to simulate the probable protein movement. The ensemble docking studies were carried out to analyze various interactions that lead to the binding.

One of the main methods for the synthesis of amorphous and nanostructured carbon is the mechanical milling of graphite. However, calculation and anticipation of the amorphous phase during the mechanical milling of graphite still is a major challenge due to a lot of important parameters. The main aim of this study is to mass-produce amorphous carbon and predict the crystallite size of graphite. For this purpose, ball-milling of graphite powder was carried out at different times of milling. Then, the destruction of crystal structure and changes in phases were studied by XRD, TEM, AFM, SEM, and Zeta Seizer. The results of theMAUD analysis showed that 91% and 93% of the unmilled graphite were converted to amorphous carbon at 250 and 330 hours of ball-milling, respectively. In order to predict the crystallite size of carbon during the high energy ball-milling, the effective variables in the ball-milling process along with the initial crystallite size of carbon were determined as the input of the artificial neural network (ANN). Moreover, the final crystallite size of carbon was considered as the output of the network. The designed network with a root mean square error (RMSE) of 4% was able to predict the crystallite size of carbon during the process. Finally, by comparing the experimental results and the designed model, it was shown that the predicted results were very close to the experimental outcomes. Accordingly, the presented model can be used for predicting the crystallite size of carbon during the mechanical milling of graphite.

An efficient, rapid and green protocol has been developed for synthesis of 2,3-diaryl-4-thiazolidinones in aqueous micellar emulsion of anionic surfactant, sodium dodecyl sulphate (10 mol % SDS) at reflux condition. 11 examples leading to different 4-thiazolidinones are presented with a range of 77-85% of yields. Various substituted reactants are compatible with the developed procedure which shows versatility of the new synthetic method. The process is simple and high yielding.

The present study aimed at describing silver nanoparticles based functionalized multiwalled carbon nanotubes modified screen printed carbon electrode (Ag/CNT/SPE) for an effective determination of an opioid analgesic drug butorphanol (BTR). The suspension of Ag/CNT prepared was drop casted onto the surface of SPE. The surface morphology of the nanocomposite was studied using XRD, FESEM, EDX, FT-IR, and UV-Vis. Ag/CNT/SPE showed a remarkable enhancement in the peak current values in cyclic and square wave voltammograms when compared with that of the CNT/SPE, Ag/SPE and bare carbon SPE. The anodic phenomenon of BTR occurring at Ag/CNTs/SPE was found to be a function of pH of the medium, concentration and scan rate of BTR. The oxidation peak current was found proportional to the BTR concentration within the linear range of 1.05-10.45 µM, with a detection limit of 2.15 µM (LOD) and the quantification limit of 7.18 µM (LOQ). The redox mechanism of BTR at the modified electrode was evaluated after optimizing the electrode dynamic parameters. The sensor was further scrutinized for the successful quantification of BTR in the pharmaceutical formulation.