The crystal structures and Hirshfeld surface analysis of three new bromo-substituted 3-methyl-1-(phenyl-sulfon-yl)-1H-indole derivatives.

Three new 1H-indole derivatives, namely, 2-(bromo-meth-yl)-3-methyl-1-(phenyl-sulfon-yl)-1H-indole, C16H14BrNO2S, (I), 2-[(E)-2-(2-bromo-5-meth-oxy-phen-yl)ethen-yl]-3-methyl-1-(phenyl-sulfon-yl)-1H-indole, C24H20BrNO3S, (II), and 2-[(E)-2-(2-bromo-phen-yl)ethen-yl]-3-methyl-1-(phenyl-sulfon-yl)-1H-indole, C23H18BrNO2S, (III), exhibit nearly orthogonal orientations of their indole ring systems and sulfonyl-bound phenyl rings. Such conformations are favourable for inter-molecular bonding involving sets of slipped π-π inter-actions between the indole systems and mutual C-H⋯π hydrogen bonds, with the generation of two-dimensional monoperiodic patterns. The latter are found in all three structures, in the form of supra-molecular columns with every pair of successive mol-ecules related by inversion. The crystal packing of the compounds is additionally stabilized by weaker slipped π-π inter-actions between the outer phenyl rings (in II and III) and by weak C-H⋯O, C-H⋯Br and C-H⋯π hydrogen bonds. The structural significance of the different kinds of inter-actions agree with the results of a Hirshfeld surface analysis and the calculated inter-action energies. In particular, the largest inter-action energies (up to -60.8 kJ mol-1) are associated with pairing of anti-parallel indole systems, while the energetics of weak hydrogen bonds and phenyl π-π inter-actions are comparable and account for 13-34 kJ mol-1.

Crystal-structure determination and Hirshfeld surface analysis of two new thio-phene derivatives: (E)-N-{2-[2-(benzo[b]thio-phen-2-yl)ethen-yl]-5-fluoro-phen-yl}benzene-sulfonamide and (E)-N-{2-[2-(benzo[b]thio-phen-2-yl)ethen-yl]-5-fluoro-phen-yl}-N-(but-2-yn-1-yl)benzene-sulfonamide.

In the title compounds, C22H16FNO2S2 (I) and C26H20FNO2S2 (II), the benzo-thio-phene rings are essentially planar with maximum deviations of 0.009 (1) and 0.001 (1) Šfor the carbon and sulfur atom in compounds I and II, respectively. In I, the thio-phene ring system is almost orthogonal to the phenyl ring attached to the sulfonyl group, with a dihedral angle of 77.7 (1)°. In compound I, the mol-ecular structure is stabilized by weak C-H⋯O intra-molecular inter-actions formed by the sulfone oxygen atoms, which generate two S(5) ring motifs. In the crystal of I, N-H⋯O hydrogen bonds link the mol-ecules into R 2 2(8) rings, which are connected into a C(10) chain via C-H⋯F hydrogen bonds. Inter-molecular C-H⋯π inter-actions are also observed. In compound II, the mol-ecules are linked via C-H⋯O and C-H⋯F hydrogen bonding, generating infinite C(11) and C(13) chains running parallel to [010].

The synthesis, crystal structure and Hirshfeld surface analysis of the thio-phene derivatives 5-(phenyl-sulfon-yl)-5,6-di-hydro-benzo[4,5]thieno[3,2-j]phenanthridine and (E)-N-{2-[2-(benzo[b]thiophen-2-yl)ethenyl]phen-yl}-N-(prop-2-yn-1-yl)benzene-sulfonamide.

In both of the title compounds, C26H19NO2S2, (I), and C25H19NO2S2, (II), the benzo-thio-phene rings are essentially planar with maximum deviations of 0.026 (1) and -0.016 (1) Šfor the carbon and sulfur atoms in compounds (I) and (II), respectively. In (I), the thio-phene ring system is almost orthogonal to the phenyl ring attached to the sulfonyl group, subtending a dihedral angle of 88.1 (1)°, and the di-hydro-pyridine ring adopts a screw-boat conformation. In both compounds, the mol-ecular structure is consolidated by weak C-H⋯O intra-molecular inter-actions formed by the sulfone oxygen atoms, which generate S(5) ring motifs. In the crystal of II, mol-ecules are linked via C-H⋯O hydrogen bonds, generating C(7) chains running along the [100] direction. No significant inter-molecular inter-actions are observed in I.

Evaluation of midcarpal capitate contact mechanics in normal, injured and post-operative wrists.

BACKGROUND: Scapholunate ligament injury is a commonly occurring carpal ligament injury. Pathology associated with scapholunate ligament injury depends on several factors such as the time after injury, type of injury (instability) and the development of osteoarthritis. The aim of this study was to investigate and compare contact mechanics in the lunocapitate and scaphocapitate joints in the normal, injured (scapholunate dissociation) and repaired (postoperative) wrist. METHODS: Four human subjects with scapholunate ligament dissociation participated in this study. MR images of normal (contralateral), injured and postoperative wrists were obtained during relaxed condition and during active light grasp. Relaxed MR images were used to construct model geometry (bones with cartilage) for the capitate, lunate and scaphoid. Kinematic transformations were obtained by using image registration between the unloaded and functionally loaded image sets. Joint surface contact mechanics were then calculated. FINDINGS: All contact measures (contact force, pressure, mean pressure and area) tended to increase with injury in both articulations. A significantly higher contact area was found in the injured scaphocapitate joint compared to normal. A significant increase in peak pressure was observed in the postoperative state compared to normal. INTERPRETATION: Injury to the scapholunate ligament increased contact measures, suggesting a risk for onset of osteoarthritis in both the scaphocapitate and lunocapitate joints. Surgical repair appeared to restore most measures of contact mechanics to near normal values, more so for the lunocapitate joint when compared to scaphocapitate joint. The elevated postoperative peak pressures indicate the difficulty to fully restore joint mechanics.

Evaluation of tigecycline activity in clinical isolates among Indian medical centers.

BACKGROUND: Resistance to multiple antibiotics among Gram-positive cocci (GPC) and Gram negative bacilli (GNB) is high in India. Tigecycline, a glycylcycline antibiotic is a newer treatment option for emerging single or multidrug-resistant (MDR) GPC and GNB. MATERIAL AND METHOD: We evaluated the in vitro activity of tigecycline and compared it against other antimicrobials. Between 2005-2007, seven Indian medical centers from diverse geographic regions forwarded 727 isolates [Escherichia coli (166), Staphylococcus aureus (125), Klebsiella spp (120), Streptococcus pneumoniae (102), Enterococcus spp. (100), Pseudomonas aeruginosa (50), Acinetobacter spp. (50) and Enterobacter spp. (14)] from patients with blood stream (BSI), skin and soft tissue (SSTI) including surgical site, urinary tract and respiratory infections to our reference laboratory. Susceptibility to 11 antimicrobials besides tigecycline included: vancomycin, linezolid, teicoplanin, quinopristin-dalfopristin, daptomycin, amikacin, imipenem, levofloxacin, meropenem, and piperacillin/tazobactam was determined by agar dilution and Etest method. RESULT: Tigecycline was active against all GPC (MIC 90 < 0.25 µg/ml), E. coli and Klebsiella spp. (MIC 90 ≤1 µg/ml). MDR Acinetobacter spp. showed lower susceptibility (70.6%) to tigecycline. Tigecycline MIC 90 values were not influenced by oxacillin resistance among S. aureus, S. pneumoniae, vancomycin resistance in Enterococci (VRE) and ESBL producing E. coli, Klebsiella spp. and Enterobacter spp. Increased resistance was seen to other antimicrobials among ESBL producing E. coli, Klebsiella spp., Metallo Beta Lactamase (MBL) producing P. aeruginosa and VRE. CONCLUSION: Tigecycline is an alternative option for emerging multidrug-resistant (MDR) pathogens exhibiting promising spectrum/potency exceeding currently available agents seen in India.

Occurrence and fate of palmar type of median artery.

BACKGROUND: The median artery represents a persistent part of the embryonic arterial axis of the upper extremity. It appears mainly as two types: an antebrachial type and a palmar type. The palmar type is of major clinical significance. METHOD: This study was undertaken to investigate the incidence and fate of the palmar type of the median artery in 19 cadavers. The occurrence was 15.8% and of this two incidences (5.2%) were on the right side and four (10.6%) were on the left side. On the right side, the artery originated from the ulnar and joined with the superficial palmar arch or anterior interosseous artery and communicated with the radial artery. CONCLUSIONS: This study concludes that palmar type of median artery is found at a higher incidence than the antebrachial type and that it may be involved in the pronator teres syndrome, carpal tunnel syndrome and anterior interosseous syndrome.