Research committee

The JCAH move to evaluate clinical outcomes as part of its ongoing accreditation process has significant implications for infection control, APIC, and research. Through a concerted, progressive plan to address this issue, APIC can be a pathfinder in helping to prepare its members for this change. A proactive approach to both continued input into the process and the initiation of research to establish the groundwork are clearly indicated.     

Primary intraventricular gliosarcoma on MRI: A challenging diagnosis

Gliosarcoma (GS) is an uncommon central nervous system tumor with several characteristics of a malignant neoplasm and poor prognosis. The majority of GS reports describe a predilection for the cerebral hemispheres, and cases of intraventricular GS are extremely rare, with only a few reported. In addition, intraventricular GS has not been associated with any unique radiographic or clinical features, which can result in misdiagnosis as other intraventricular tumor types. In this report, we present the case of a 32-year-old woman with GS in the trigone of the lateral ventricle and provide a retrospective review of similar, previously reported cases.     

Gold nanoclusters as prospective carriers and detectors of pramipexole

Pramipexole (PPX) is known in the treatment of Parkinson''s disease and restless legs syndrome. We carried out a theoretical investigation on pramipexole–Au cluster interactions for the applications of drug delivery and detection. Three Au_N clusters with sizes N = 6, 8 and 20 were used as reactant models to simulate the metallic nanostructured surfaces. Quantum chemical computations were performed in both gas phase and aqueous environments using density functional theory (DFT) with the PBE functional and the cc-pVDZ-PP/cc-pVTZ basis set. The PPX drug is mainly adsorbed on gold clusters via its nitrogen atom of the thiazole ring with binding energies of ca. −22 to −28 kcal mol⁻¹ in vacuum and ca. −18 to −24 kcal mol⁻¹ in aqueous solution. In addition to such Au–N covalent bonding, the metal–drug interactions are further stabilized by electrostatic effects, namely hydrogen-bond NH⋯Au contributions. Surface-enhanced Raman scattering (SERS) of PPX adsorbed on the Au surfaces and its desorption process were also examined. In comparison to Au₈, both Au₆ and Au₂₀ clusters undergo a shorter recovery time and a larger change of energy gap, being possibly conducive to electrical conversion, thus signaling for detection of the drug. A chemical enhancement mechanism for SERS procedure was again established in view of the formation of nonconventional hydrogen interactions Au⋯H–N. The binding of PPX to a gold cluster is expected to be reversible and triggered by the presence of cysteine residues in protein matrices or lower-shifted alteration of environment pH. These findings would encourage either further theoretical probes to reach more accurate views on the efficiency of pramipexole–Au interactions, or experimental attempts to build appropriate gold nanostructures for practical trials, harnessing their potentiality for applications.

Gold clusters as prospective carriers and detectors of pramipexole.     

Computational estimation of potential inhibitors from known drugs against the main protease of SARS-CoV-2

The coronavirus disease (COVID-19) pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has rapidly spread worldwide recently, leading to global social and economic disruption. Although the emergently approved vaccine programs against SARS-CoV-2 have been rolled out globally, the number of COVID-19 daily cases and deaths has remained significantly high. Here, we attempt to computationally screen for possible medications for COVID-19 via rapidly estimating the highly potential inhibitors from an FDA-approved drug database against the main protease (Mpro) of SARS-CoV-2. The approach combined molecular docking and fast pulling of ligand (FPL) simulations that were demonstrated to be accurate and suitable for quick prediction of SARS-CoV-2 Mpro inhibitors. The results suggested that twenty-seven compounds were capable of strongly associating with SARS-CoV-2 Mpro. Among them, the seven top leads are daclatasvir, teniposide, etoposide, levoleucovorin, naldemedine, cabozantinib, and irinotecan. The potential application of these drugs in COVID-19 therapy has thus been discussed.

Approved drugs predicted to interact with critical residues in the substrate-binding site of SARS-CoV-2 Mpro can be promising inhibitors.     

Chemical synthesis of Nd2Fe14B/Fe–Co nanocomposite with high magnetic energy product

Nd₂Fe₁₄B is one of the most popular permanent magnets (PMs) possessing the best energy product (BH)_max among the common PM materials. However, exchange-coupled nanocomposite magnets fabricated by embedding nanostructures of soft-phase magnetic materials into a hard-phase magnetic matrix manifest higher remanence and a higher energy product. Here we present the fabrication of exchange coupled Nd₂Fe₁₄B/Fe–Co magnetic nanocomposites using gel-combustion and diffusion–reduction processes. Pre-fabricated CoFe₂O₄ nanoparticles (NPs) of ∼5 nm diameter were incorporated into a Nd–Fe–B oxide matrix during its synthesis by gel-combustion. The obtained mixed oxide was further processed with oxidative annealing at 800 °C for 2 h and reductive annealing at 900 °C for 2 h to form a Nd₂Fe₁₄B/Fe–Co nanocomposite. Nanocomposites with different mol% of soft-phase were prepared and characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM) and physical property measurement system (PPMS) to study their crystalline phase, morphology and magnetic behavior. Addition of 7.7 mol% of soft-phase was found to be optimum, producing a coercivity (H_c) of 5.6 kOe and remanence (M_r) of 54 emu g⁻¹ in the nanocomposite.

Nd₂Fe₁₄B is one of the most popular permanent magnets (PMs) possessing the best energy product (BH)_max among the common PM materials.     

Enhancing the chloramphenicol sensing performance of Cu–MoS2 nanocomposite-based electrochemical nanosensors: roles of phase composition and copper loading amount

The rational design of nanomaterials for electrochemical nanosensors from the perspective of structure–property–performance relationships is a key factor in improving the analytical performance toward residual antibiotics in food. We have investigated the effects of the crystalline phase and copper loading amount on the detection performance of Cu–MoS₂ nanocomposite-based electrochemical sensors for the antibiotic chloramphenicol (CAP). The phase composition and copper loading amount on the MoS₂ nanosheets can be controlled using a facile electrochemical method. Cu and Cu₂O nanoparticle-based electrochemical sensors showed a higher CAP electrochemical sensing performance as compared to CuO nanoparticles due to their higher electrocatalytic activity and conductivity. Moreover, the design of Cu–MoS₂ nanocomposites with appropriate copper loading amounts could significantly improve their electrochemical responses for CAP. Under optimized conditions, Cu–MoS₂ nanocomposite-based electrochemical nanosensor showed a remarkable sensing performance for CAP with an electrochemical sensitivity of 1.74 μA μM⁻¹ cm⁻² and a detection limit of 0.19 μM in the detection range from 0.5–50 μM. These findings provide deeper insight into the effects of nanoelectrode designs on the analytical performance of electrochemical nanosensors.

In this work, we clarify the roles of phase composition and copper loading amount on the CAP sensing performance of Cu–MoS₂ nanocomposite-based electrochemical nanosensors.     

The binary aluminum scandium clusters AlxScy with x + y = 13: when is the icosahedron retained?

Geometrical and electronic structures of the 13-atom clusters Al_xSc_y with x + y = 13, as well as their thermodynamic stabilities were investigated using DFT calculations. Both anionic and neutral isomers of Al_xSc_y were found to retain an icosahedral shape of both Al₁₃ and Sc₁₃ systems in which an Al atom occupies the endohedral central position of the icosahedral cage, irrespective of the number of Al atoms present. Such a phenomenon occurs to maximize the number of stronger Al–Al and Sc–Al bonds instead of the weaker Sc–Sc bonds. NBO analyses were applied to examine their electron configurations and rationalize the large number of open shells and thereby high multiplicities of the mixed clusters having more than three Sc atoms. The SOMOs are the molecular orbitals belonged to the irreducible representations of the symmetry point group of the clusters studied, rather than to the cluster electron shells. Evaluation of the average binding energies showed that the thermodynamic stability of Al_xSc_y clusters is insignificantly altered as the number y goes from 0 to 7 and then steadily decreases when y attains the 7–13 range. Increase of the Sc atom number also reduces the electron affinities of the binary Al_xSc_y clusters, and thus they gradually lose the superhalogen characteristics with respect to the pure Al₁₃.

The icosahedral structure of the Al_xSc_y clusters with x + y = 13.