The control of antimicrobial resistance (AMR) seems to have come to a dead end. The major consequences of the use and abuse of antibacterial drugs are the development of resistant strains due to genetic mutability of both pathogenic and nonpathogenic microorganisms. We, herein, report the synthesis, characterization and biological activities of coumarin-thiazole-pyrazole (CTP) molecular hybrids with an effort to explore and overcome the increasing antimicrobial resistance. The compounds were characterized by analyzing their IR, Mass, 1H and13C NMR spectral data and elemental analysis. The in vitro antimicrobial activity of the synthesized compounds was investigated against various pathogenic strains; the results obtained were further explained with the help of DFT and molecular orbital calculations. Compound 1b and 1f displayed good antimicrobial activity and synergistic effects when used with kanamycin and amphotericin B. Furthermore, in vitro cytotoxicity of compounds 1b and 1f were studied against HeLa cells (cervical cancer cell) and Hek-293 cells. The results of molecular docking study were used to better rationalize the action and prediction of the binding modes of these compounds.

Wheel-and-axle topology-driven halogen bonded supramolecular networks in six-coordinated Sn(iv)-porphyrins.

Apparent molar volumes (V ⌀ ), apparent molar isentropic compression (K ⌀,s ), and viscosity B coefficient of glycine, L-alanine, and L-valine in (0.01 and 0.03) mol·kg −1 aqueous tetrabutyl ammonium iodide (TBAI) solutions have been determined at temperatures (288.15, 293.15, 298.15, 303.15, and 308.15) K from their experimental density, ultrasonic speed, and flow time measurements, respectively. Partial molar volumes (V ⌀ 0 ) and partial molar isentropic compression (K ⌀,s 0 ) have been determined from the above measurements. Further, these data were used to calculate the corresponding transfer parameters (ΔV ⌀,s 0 and ΔK ⌀,s 0 ), hydration number (n H ), side chain group contributions of V ⌀ 0 , and viscosity B coefficients of the amino acids, partial molar expansibilities (E ⌀ 0 ), (dB/dT), and related parameters. The trends of variations of experimental and computed parameters have been discussed in terms of solute−solvent interactions with an emphasis on structure-making and structure-breaking ability of the above amino acids in the solvent mixture.

under intense selection pressure in the hospital environment.In the course of our work in central India, with a predominantly rural population that has poor access to healthcare, we have seen failure of empirical treatment of community-acquired UTIs with commonly-used, orallyadministered drugs in more than a third of cases. This happens regardless of the presence of complicating factors. Failure of empirical treatment of nosocomial UTI occurs even more frequently.The aim of the present study was to document resistance patterns of E. coli responsible for urinary tract infections in our area. We compared resistance rates between communityacquired isolates from patients with or without complicating factors and between community-acquired and hospitalacquired isolates to look for possible differences that could aid clinical decision-making while awaiting laboratory test results. In particular, we looked at community-acquired UTI in reproductive age-group women without apparent complicating factors, since they comprise the commonest subset of UTI patients in an outpatient setting. Materials and Methods SubjectsThe subjects of the study were 356 consecutive outpatients and inpatients with symptoms suggestive of IntroductionUrinary tract infections (UTIs) are one of the commonest bacterial infections and a single species, Escherichia coli, accounts for majority of these.[1,2] Community-acquired strains of E. coli causing UTI in the absence of complicating factors such as obstruction, calculi, anatomic anomalies, reß ux etc. often belong to successful uropathogenic clones that possess adhesins, siderophores, haemolysins and other virulence factors that facilitate colonisation and infection.[3] Some of these strains have also been found to carry integrons with genes that mediate multiple antimicrobial resistance. [4] Strains of E. coli that infect patients with complicating factors or a history of invasive procedures on the urinary tract, may lack specialized virulence factors. Anti-microbial resistance rates of these latter strains vary and are highest among nosocomial strains The failure of empirical therapy is frequently observed, even in community-acquired urinary tract infections. We, therefore, conducted a prospective, clinic-based study in 2004-2005 to document anti-microbial resistance rates and correlate them with possible risk factors to assist empirical decision-making. Materials and Methods: Symptomatic patients with pyuria underwent urine culture. Isolates were identiÞ ed using standard methods and anti-microbial resistance was determined by disk-diffusion. Ultrasonography was used to detect complicating factors. Patients were stratiÞ ed by the presence of complicating factors and history of invasive procedures for comparison of resistance rates. Statistical Method Used: Chi-square or Fisher exact tests, as appropriate. Results: There were 156 E. coli isolates, of which 105 were community-acquired. Twenty-three community-acquired isolates were from patients with complicating factors while 82 were from patient...

In the present manuscript, a series of Ni(II), Cu(II) and Zn(II) based metal complexes were synthesized, and their molecular geometry was established using single‐crystal X‐ray diffraction studies. The surface characteristic along with the presence of various intermolecular interactions was quantified using crystal explorer. The atom‐based contribution of various molecular interactions in the overall interactions was evaluated by the decomposition of Hirshfeld surfaces into a 2D fingerprint region. DFT‐based global reactivity descriptors were calculated to gain an idea about the chemical reactivity and stability. A reduction in the energy gap on complexation along with a red shift in the absorption spectra confirms the formation of metal complexes. The presence of a small energy gap in case of Cu(II) complex reflects the presence of an efficient electronic charge transfer mechanism in this case. The photophysical properties of L2 and its metal complexes were also evaluated in different solvents. A maximum stoke shift of 6234.51 cm−1 was exhibited by M2D when its spectra were recorded in MeOH. The bio‐efficacy of L2 and its metal complexes (M2A, M2C and M2D) were evaluated using in vitro anti‐microbial assays. Maximum inhibition of both bacterial and fungal growth was exhibited by M2A with an MIC value of 32 μg mL−1 against B. cereus, X. campestris, and C. albicans. The fluorescence‐based approach was used to conduct BSA binding studies with all three metal complexes. The presence of a positive entropy change (S) value implies that protein‐ligand binding is entropy‐driven by hydrophobic interactions. Finally, in silico molecular docking and dynamics investigations were carried out to explore the most probable mode of C. albicans inhibition.