An extended ab initio QM/MM MD approach to structure and dynamics of Zn(II) in aqueous solution

Structural and dynamical properties of Zn(II) in aqueous solution were investigated, based on an ab initio quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation at double-zeta Hartree-Fock quantum mechanical level including the first and second hydration shells into the QM region. The inclusion of the second shell in the QM region resulted in significant changes in the properties of the hydrate. The first shell coordination number was found to be 6, the second shell consists of approximately 14 water molecules. The structural properties were determined in terms of RDF, ADF, tilt and theta angle distributions, while dynamics were characterized by mean ligand residence times, ion-ligand stretching frequencies and the vibrational and librational motions of water ligands.     

Synthesis, biodistribution and evaluation of 99mTc-sitafloxacin kit: a novel infection imaging agent

Radiosynthesis of ^99mTc-sitafloxacin (^99mTc-STF) complex and its efficacy as a potential infection imaging agent was evaluated. Effect of sitafloxacin (STF) concentration, sodium pertechnetate (Na^99mTcO₄), stannous chloride dihydrate (SnCl₂·2H₂O), and pH on the % radiochemical purity yield (RCP) of ^99mTc-STF complex was studied. A stable ^99mTc-STF complex up to 120 min with maximum %RCP yield was observed by mixing 2 mg of STF with 3 mCi of Na^99mTcO₄ and 150 μL of SnCl₂·2H₂O (1 μg/μL in 0.01 N HCl) at a pH 5.5. Artificially infected rats with Staphylococcus aureus were used for studying the biodistribution behavior of the ^99mTc-STF complex. After 30 min of the intravenous (I.V.) administration of the ^99mTc-STF complex, 7.50 ± 0.10% was absorbed in the infected thigh of the rats and the uptake gradually increased to 18.50 ± 0.20% within 90 min. Rabbits with artificially induced infection were used for evaluating the scintigraphic accuracy. Higher uptake in the infected thigh was observed after 2 h of I.V. administration of the ^99mTc-STF complex. Target to non-target organ ratio of the % absorbed dose incase of infected/normal muscle was 6.82 ± 0.40, 17.11 ± 0.60, and 23.13 ± 1.00% at 30, 60 and 90 min of administration. Stable and higher %RCP, higher uptake in the infected thigh, and spectral studies, recommend the ^99mTc-STF for routine infection imaging.     

Synthesis of techentium-99m labeled clinafloxacin (99mTc�CCNN) complex and biological evaluation as a potential Staphylococcus aureus infection imaging agent

In the present study synthesis of the ^99mTc?CCNN complex and its efficacy as a prospective Staphylococcus aureus (S. aureus) infection imaging agent was assessed. The ^99mTc?CCNN complex was characterized in terms of stability in saline, serum, in vitro binding with S. aureus and in vivo percent absorption in male Wister rats (MWR) infected with live and heat killed S. aureus. Radiochemically the ^99mTc?CCNN complex showed stable behavior in saline and serum at different intervals. At 30 min after reconstitution the complex showed maximum radiochemical purity (RCP) yield of 97.55 ± 0.22%. The RCP yield decreased to 90.50 ± 0.18% within 240 min. In serum, 18.15% unwanted side product was appeared within 16 h of the incubation. In vitro saturated binding with S. aureus was observed at different intervals with a 62.00% maximum at 90 min. Normal percent in vivo uptake was observed in MWR artificially infected with live S. aureus with a five times higher in the infected muscle as compared to the inflamed and normal muscles. No difference in the percent uptake of the complex in MWR infected with heat killed S. aureus in the infected, inflamed and normal muscles were observed. Based on the promising in vitro and in vivo radiochemical and biological characteristics, we recommend the ^99mTc?CCNN complex for in vivo localization of the S. aureus infectious foci.     

Radiolabeling of gemifloxacin with technetium-99m and biological evaluation in artificially <Emphasis Type="Italic">Streptococcus pneumoniae</Emphasis> infected rats

In the current investigation complexation of the gemifloxacin (GIN) with technetium-99 m (^99mTc) and its biological evaluation in artificially Streptococcus pneumoniae (S. pneumoniae) infected rats was assessed as potential S. pneumoniae infection radiotracer. Radiochemically the ^99mTc-GIN complex was further analyzed in terms of stability in saline, in vitro stability in serum at 37 °C, in vitro binding with S. pneumoniae and biodistribution in artificially S. pneumoniae (living and heat killed) infected rats. The complex was found 97.25 ± 0.25% radiochemically stable in saline at 30 min after reconstitution. The stability of the ^99mTc-GIN complex was decreased to 90.50 ± 0.20% within 240 min after reconstitution. In serum the ^99mTc-GIN complex showed stable profile with the appearance of 18.85% free tracer within 16 h of incubation. The ^99mTc-GIN complex showed saturated in vitro binding with S. pneumoniae after different intervals. Almost five fold uptake was observed in living S. pneumoniae infected muscle of the rats as compared to the inflamed and normal muscle. No significant difference in the uptake of heat killed S. pneumoniae infected, inflamed and normal muscles of the rats. The high RCP yield in saline, in vitro permanence in serum, in vitro binding with living S. pneumoniae and biodistribution in artificially S. pneumoniae infected rats we recommend the ^99mTc-GIN as potential S. pneumoniae infection radiotracer.     

Alternating groups as a quotient of $${{\varvec{PSL}}}\left( \mathbf{2}, \pmb {\mathbb {Z}} \left[ {{\varvec{i}}}\right] \right) $$

In this study, we developed an algorithm to find the homomorphisms of the Picard group \(\textit{PSL}(2,Z[i])\) into a finite group G. This algorithm is helpful to find a homomorphism (if it is possible) of the Picard group to any finite group of order less than 15! because of the limitations of the GAP and computer memory. Therefore, we obtain only five alternating groups \( A_{n}\), where \(n=5,6,9,13\) and 14 are quotients of the Picard group. In order to extend the degree of the alternating groups, we use coset diagrams as a tool. In the end, we prove our main result with the help of three diagrams which are used as building blocks and prove that, for \(n\equiv 1,5,6(\mathrm { mod}\, 8)\), all but finitely many alternating groups \(A_{n}\) can be obtained as quotients of the Picard group \(\textit{PSL}(2,Z[i])\). A code in Groups Algorithms Programming (GAP) is developed to perform the calculation.     

Photodamage and Photoprotection: An In vivo Approach Using Noninvasive Probes

Solar radiations trigger the physiological alteration in skin which progress toward photoaging. Sunscreens are known to be effective against the photodamaging effects of sunlight. The purpose of this study was to evaluate the extent to which aging signs caused by real‐life sunlight exposure could be avoided by comparing various parameters between sun‐exposed and sun‐protected skin using noninvasive probes. Female volunteers (n = 11) after getting their consent were provided with marketed sunscreen product to apply onto their skin for 6 months. Measurements were scheduled every 15 days from the baseline reading for 6 months. Cutometer, Mexameter and Corneometer were used for evaluation of facial skin parameters. Clinical evaluations showed the effects of sunlight exposure on different skin parameters by comparing sun‐protected and unprotected skin, where Gross elasticity (R2), Net elasticity (R5), Viscoelasticity (R6) and Biological elasticity (R7) showed insignificant results, while Hydration, Melanin and Erythema showed significant results. Sun‐exposed skin presented 0.72%, 0.66%, 0.77%, 1.39%, 1.99%, 2.01% and 3.15% changes in R2, R5, R6 and R7, melanin, erythema and hydration, respectively, which were potentially prevented by sunscreen application. Premature aging is inhibited by following photoprotective regimen on routine basis, emphasizing the potential benefit of sunscreen against early aging signs.