Novel Steroidal (6R)‐Spiro‐1,3,4‐thiadiazoline Derivatives as Anti‐bacterial Agents

Novel steroidal (6R)‐spiro‐1,3,4‐thiadiazoline derivatives have been synthesized by the cyclization of steroidal thiosemicarbazones. Thiosemicarbazones have been synthesized by the reaction of steroidal ketones with thiosemicarbazide. All the compounds have been characterized by IR, ¹H NMR, mass and elemental analyses. The antibacterial activities of these compounds have been first tested in vitro by the disk diffusion assay against two Gram‐positive and two Gram‐negative bacteria, and then the minimum inhibitory concentration (MIC) values have been determined with the reference of standard drug amoxicillin. The results showed that steroidal thiadiazoline derivatives exhibited better antibacterial activity than the steroidal thiosemicarbazone derivatives. Chloro and acetoxy substituents on the 3β‐position of the steroidal thiadiazoline ring increased the anti‐bacterial activity. Among all the compounds, compounds 7 and 8 were found better inhibitors as compared to the respective drug amoxicillin.     

The DFT investigations of the electron injection in hydrazone-based sensitizers

A brief review of popular polarizable potentials for water, including both those parameterized to fit experimental properties, typically of the liquid, or electronic structure calculations on small clusters, is presented. The recently developed POLIR potential, which was parameterized to reproduce both ab initio calculations on clusters and the experimental liquid IR spectrum, is discussed, and some new results for both clusters and the liquid phase are shown, indicating its transferable nature.     

Traceless chemical ligations from O-acyl serine sites

Chemical ligation via O- to N-acyl transfer of O-acylated serine containing peptides affords serine containing native peptides via 8- and 11-membered cyclic transition states opening the door to a wide variety of potential applications to peptide elaboration. The feasibility of these traceless chemical ligations is feasible as supported by computation.     

Synthesis and In Vitro Antibacterial Activity of Novel Steroidal (6R)‐Spiro‐1,3,4‐thiadiazoline Derivatives

Novel steroidal (6R)‐spiro‐1,3,4‐thiadiazoline derivatives were synthesized by the cyclization of steroidal thiosemicarbazones with acetic anhydride, screened in vitro against antibacterial activity using disc‐diffusion method and the minimum inhibitory concentration. The results showed that steroidal thiadiazoline derivatives exhibited better antibacterial activity than the steroidal thiosemicarbazone derivatives. Chloro and acetoxy substituents on the 3β‐position of the steroidal thiadiazoline ring increased the antibacterial activity. Among all the compounds, compound 7 and 8 were found better inhibitors of both types of bacteria (Gram‐positive and Gram‐negative) as compared to the respective drug amoxicillin. All the synthesized compounds were well characterized by spectroscopic methods such as IR, ¹H‐NMR, ¹³C‐NMR mass, and elemental analysis and their stereochemistry was also discussed.     

Synthesis Crystal Structure and Spectral Properties of New Sulfonamides

Journal of Chemical Crystallography - In this paper, we report new sulfonamide derivatives, 4-((2,4-dichlorophenylsulfonamido)methyl)cyclohexanecarboxylic acid (1), ethyl...     

Electrochemical Detection of 2-Nitrophenol Using a Glassy Carbon Electrode Modified with BaO Nanorods

Here, an electrochemical detection approach (differential pulse voltammetry) was employed to develop a 2-nitrophenol (2-NP) sensor probe using a glassy carbon electrode (GCE) coated by wet-chemically synthesized nanorods (NRs) of BaO. The prepared BaO NRs were characterized by field-emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDS), X-ray photoelectron spectroscopy (XPS) and powder X-ray diffraction (XRD) analysis. The peak currents by differential pulse voltammetric (DPV) analysis of 2-NP are plotted against the concentration to obtain the calibration curve of the 2-NP detection. It was found to be linear from 1.5 to 9.0 μM, defined as the dynamic range (LDR) for 2-NP detection in phosphate buffer solution. The sensor sensitivity was calculated from the slope of LDR by considering the active surface area of NRs coated on GCE (0.0316 cm²) and found as 17.6 μAμM⁻¹ cm⁻². The limit of detection (LOD) was calculated as 0.50±0.025 μM from the signal/noise (S/N) ratio of 3. Moreover, the sensor analytical parameters such as reproducibility, long-term performing ability (stability), response time and validity in real environmental samples were found acceptable and to give satisfactory results. The development of a nanomaterial-based electrochemical chemical sensor might be an effective approach to sensor technology to detect carcinogenic and hazardous toxins for environmental safety and healthcare fields in a broad scale.     

One-pot Multicomponent Synthesis,Spectroscopy, Crystal Structures and Theoretical Calculations of 3-Cyano-4-(4-hydroxy-3-methoxyphenyl)-6-phenyl-2(1H)-pyridinone and 3-Cyano-4-chlorophenyl-6-(4-tolyl)-2(1H)-pyridinone

Pyridinone derivatives are of great interest in medicinal chemistry where they were found to be potent to various diseases. Their metal complexes added more value to their applications. Here, we have synthesized two 2-pyridinone derivatives(3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-phenyl-2(1 H)-pyridinone and 3-cyano-4-chlorophenyl-6-(4-tolyl)-2(1 H)-pyridinone) using one-pot multicomponent system. They were well characterized using spectroscopic techniques like nuclear magnetic resonance(NMR-1 H 13 C), Fourier transform infrared(FT-IR) and UV/Vis spectroscopy. The final structures were determined using single-crystal X-ray diffraction technique which helps us to determine their geometries. Density functional theory(DFT) and time-dependent density functional theory(TD-DFT) with suitable basis-sets of calculations have correctly simulated these spectroscopic parameters. The intramolecular charge transfer(ICT) of both substrates has been discussed using natural bond orbital(NBO) technique. Molecular electrostatic potential(MEP) surfaces showed their reactive locations for intermolecular charge transfer. Compared to p-nitroaniline(pNA), both substrates were shown to have substantial molecular hyperpolarizability.     

The effect of oblateness in the perturbed restricted three-body problem

In this paper the restricted three-body problem is generalized in the sense that the effects of oblateness of the three participating bodies as well as the small perturbations in the Coriolis and centrifugal forces are considered. The existence of equilibrium points, their linear stability and the periodic orbits around these points are studied under these effects. It is found that the positions of the collinear points and y-coordinate of the triangular points are not affected by the small perturbations in the Coriolis force. While x-coordinate of the triangular points is neither affected by the small perturbations in the Coriolis force nor the oblateness of the third body. Furthermore, the critical mass value and the elements of periodic orbits around the equilibrium points such as the semi-major and the semi-minor axes, the angular frequencies and corresponding periods may change by all the parameters of oblateness as well as the small perturbations in the Coriolis and centrifugal forces. This model could be applicable to send satellite or place telescope in stable regions in space.