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1.  Development of a biofilm inhibitor molecule against multidrug resistant Staphylococcus aureus associated with gestational urinary tract infections 
Urinary Tract Infection (UTI) is a globally widespread human infection caused by an infestation of uropathogens. Eventhough, Escherichia coli is often quoted as being the chief among them, Staphylococcus aureus involvement in UTI especially in gestational UTI is often understated. Staphylococcal accessory regulator A (SarA) is a quorum regulator of S. aureus that controls the expression of various virulence and biofilm phenotypes. Since SarA had been a focussed target for antibiofilm agent development, the study aims to develop a potential drug molecule targeting the SarA of S. aureus to combat biofilm associated infections in which it is involved. In our previous studies, we have reported the antibiofilm activity of SarA based biofilm inhibitor, (SarABI) with a 50% minimum biofilm inhibitory concentration (MBIC50) value of 200 μg/mL against S. aureus associated with vascular graft infections and also the antibiofilm activity of the root ethanolic extracts of Melia dubia against uropathogenic E. coli. In the present study, in silico design of a hybrid molecule composed of a molecule screened from M. dubia root ethanolic extracts and a modified SarA based inhibitor (SarABIM) was undertaken. SarABIM is a modified form of SarABI where the fluorine groups are absent in SarABIM. Chemical synthesis of the hybrid molecule, 4-(Benzylamino)cyclohexyl 2-hydroxycinnamate (henceforth referred to as UTI Quorum-Quencher, UTIQQ) was then performed, followed by in vitro and in vivo validation. The MBIC50 and MBIC90 of UTIQQ were found to be 15 and 65 μg/mL, respectively. Confocal laser scanning microscopy (CLSM) images witnessed biofilm reduction and bacterial killing in either UTIQQ or in combined use of antibiotic gentamicin and UTIQQ. Similar results were observed with in vivo studies of experimental UTI in rat model. So, we propose that the drug UTIQQ would be a promising candidate when used alone or, in combination with an antibiotic for staphylococcal associated UTI.
doi:10.3389/fmicb.2015.00832
PMCID: PMC4531255  PMID: 26322037
uropathogen; Staphylococcus aureus; quorum sensing; biofilm; Melia dubia; hybrid molecule; multidrug resistance
2.  2-[(2,6-Diisopropyl­phen­yl)imino­meth­yl]-4-iodo­phenol 
The asymmetric unit of title compound, C19H22INO, contains two independent mol­ecules. Classical intra­molecular O—H⋯N hydrogen bonds stabilize the mol­ecular structures. The crystal structure is stabilized by weak inter­molecular C—H⋯π and π–π [centroid–centroid = 3.8622 (18) Å] inter­actions. In both mol­ecules, the aromatic rings are nearly perpendicular to each other [dihedral angles = 84.26 (17) and 86.69 (15)°].
doi:10.1107/S1600536812023653
PMCID: PMC3379471  PMID: 22719669
3.  (E)-4-Bromo-2-[(2,6-diisopropyl­phen­yl)imino­meth­yl]phenol 
In the title compound, C19H22BrNO, the dihedral angle between the benzene rings is 76.17 (14)° and an intra­molecular O—H⋯N hydrogen bond with an S(6) graph-set motif is present. One methyl group is disordered over two sets of sites with site occupancies of 0.66 (3) and 0.34 (3). A weak inter­molecular C—H⋯π inter­action is observed in the crystal structure.
doi:10.1107/S1600536812021605
PMCID: PMC3379361  PMID: 22719559
4.  4-Chloro-2-[(2,6-diisopropyl­phen­yl)imino­meth­yl]phenol 
The asymmetric unit of the title compound, C19H22ClNO, contains two independent mol­ecules in which the dihedral angles between the aromatic rings are 76.45 (9) and 74.69 (9)°. An intra­molecular O—H⋯N hydrogen bond occurs in each mol­ecule. The crystal structure features weak C—H⋯π inter­actions.
doi:10.1107/S1600536812020612
PMCID: PMC3379312  PMID: 22719510
5.  Di­hydrogen phosphate mediated supra­molecular frameworks in 2- and 4-chloro­anilinium dihydrogen phosphate salts 
The title compounds, 2-chloro­anilinium dihydrogen phosphate (2CADHP) and 4-chloro­anilinium di­hydrogen phosphate (4CADHP), both C6H7NCl+·H2PO4 −, form two-dimensional supra­molecular organic–inorganic hybrid frameworks. In 2CADHP, the dihydrogen phosphate anions form a double-stranded anionic chain generated parallel to the [010] direction through O—H⋯O hydrogen bonds, whereas in 4CADHP they form a two-dimensional supra­molecular net extending parallel to the crystallographic (001) plane into which the cations are linked through strong N—H⋯O hydrogen bonds.
doi:10.1107/S0108270110001940
PMCID: PMC2855582  PMID: 20203405
6.  10-[2-(Dimethyl­amino)eth­yl]-9-(4-methoxy­phen­yl)-3,3,6,6-tetra­methyl-3,4,6,7,9,10-hexa­hydro­acridine-1,8(2H,5H)-dione 
In the title compound, C28H38N2O3, the central ring of the acridinedione system adopts a boat conformation, while one of the outer rings adopts a half-chair conformation and the conformation of the other outer ring is between a sofa and a half-chair. The acridinedione system is buckled, with an angle of 22.01 (3)°. The crystal packing comprises layers of mol­ecules laid parallel to the ac plane, being reinforced by an intermolecular C—H⋯O interaction.
doi:10.1107/S1600536808043882
PMCID: PMC2968240  PMID: 21581885

Results 1-7 (7)