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A new pyrazoline derivative, 1‐[5‐(4‐bromophenyl)‐3‐(6‐methoxypyridine‐3‐yl)‐4‐5‐dihydro‐1H‐pyrazol‐1‐yl]‐ethane‐1‐one (BMDP) was synthesised using chalcone derivative. The FTIR, 1HNMR, and mass spectral analysis were performed to validate the synthesised compound. The electrochemical impedance spectroscopy and potentiodynamic polarization techniques were performed to evaluate BMDP as a corrosion inhibitor for mild steel. The corrosion inhibition was observed to rise with an increase in BMDP concentration and decline with an increase in temperature. The maximum inhibition efficiency of 91.1 % was reported at 303 K in 40 ppm of BMDP concentration. Activation and adsorption parameters were found with statistical thermodynamic calculations. The surface investigation of the metal surface was performed by SEM, AFM and EDX techniques. UV‐visible spectroscopy was used to realise the inhibitor‐metal complex formation. The quantum chemical computations were performed by density functional theory using Gaussian 16 software, and the theoretical calculations confirm the outstanding anticorrosive property of BMDP at the diminutive level as analysed in electrochemical studies. [ABSTRACT FROM AUTHOR]

The inhibition efficacy of N-(4,6-dimethylpyrimidin-2-yl)-4-[(quinazoline-4-yl)amino]benzene-1-sulfonamide (DMQS) as a new corrosion inhibitor on mild steel (MS) in 0.1 M HCl medium at varied temperature has been analysed and it has ensued 97.6% high efficiency at 4 × 10–5 M of DMQS. The electrochemical techniques employed were impedance spectroscopy and potentiodynamic polarization. Surface analysis of MS was carried out through scanning electron microscopy (SEM) and energy dispersion spectroscopy (EDS). Inhibitory effect of DMQS escalated with elevated concentration and declined with elevation in solution temperature. The adsorption of DMQS on MS has consent with the Langmuir adsorption isotherm. The computational study using density functional theory (DFT) with the B3LYP/3-21G basis set level for DMQS was investigated through the association between their molecular and electronic structure. The parameters involved in quantum chemical calculations were energy gap, EHOMO, ELUMO, absolute electronegativity, electrophilicity, softness, global hardness, energy gap, ionisation energy, electron affinity and dipole moment. DMQS shows EHOMO value of –6.256 eV, fortifying MS from corrosive attack and implicating it to be an effectual inhibitor. The results of the implemented studies show the corrosion inhibition efficiency of the DMQS is in good accord. [ABSTRACT FROM AUTHOR]

Polyvinyl Alcohol (PVA)/Polyvinylpyrrolidone (PVP) (50/50) blends consisting of various concentrations of (0%, 2%, 4%, 8%, 12%, 16%) Molybdenum trioxide nanoparticles (MoO3) have been prepared by solvent casting technique. The structural studies were carried out using FTIR and XRD. The optical properties were studied using UV Visible and fluorescence spectroscopy. The energy gap of the films found decreasing with the increase in doping concentration.. The maximum Young's modulus of 1477.73 MPa is observed for the blend with 12 wt% MoO3. The AFM analysis indicates that the surface roughness of the films increases upon doping with MoO3 nanoparticles. The dc conductivity is increased from 7.19 × 10−8 S/cm for the pureblend to 5.49 × 10−7 S/cm for PVA/PVP blend with 12 wt%MoO3 nanofiller. The thermal stability of the films found increased upon doping. The prepared films were explored for supercapacitor applications as separator. [ABSTRACT FROM AUTHOR]

A new series of halogenated 4-thiazolidinone derivatives bearing the sulfonamide moiety was synthesized and characterized via FT-IR, 1H NMR, 13C NMR, HRMS and single crystal X-ray analysis. The newly synthesized target compounds were screened for their in vitro cytotoxicity on the HepG2 and MDA-MB-231 cell lines, and antimicrobial and antitubercular activity. The compounds showed promising anticancer activity towards the MDA-MB-231 cell line, and the trichloro derivatives with p-chloro substitution (6i) and p-hydroxy substitution (7e) exhibited excellent anticancer activity. Compounds 6b and 7c were observed to be moderate antimicrobial agents. The seven most potent anticancer agents were further studied for their antitubercular activity against an M. tuberculosis strain and it was found that compound 7e showed significant antitubercular activity. The potent candidates were also tested for hemolysis activity against human RBC cells and were found to be non-toxic. The mode of action for the observed anticancer activity was further supported by molecular docking studies of the potent compounds against the enzyme Aurora kinase (PDB ID: URL URL="HTTP://XLINK.RSC.ORG/?PDB=4ZTR"4ZTR/URL). Molecular dynamics (MD) simulations were further performed to study the stability of the ligand–protein complex. [ABSTRACT FROM AUTHOR]