On the Versatility of the -, -, and -Hybridized Chalcogen-Bearing Molecules To Engage in Type I Chalcogen···Chalcogen Interactions: A Quantum Mechanical Investigation of Like···Like and Unlike Complexes.

The predilection of -, -, and -hybridized chalcogen-bearing molecules to engage in type I chalcogen···chalcogen interactions was comparatively unveiled in like···like/unlike CY···YC, YCY···YCY, and FY···YF (where Y = O, S, and Se) complexes, respectively. Upon the optimized monomers, a potential energy surface (PES) scan was conducted to pinpoint the most favorable complexes. The energetic findings unveiled the ability of the investigated systems to engage in the interactions under study with binding energy values ranging from -0.

Unconventional Radical and Radical-Hole Site-Based Interactions in Halogen-Bearing Dimers and Trimers: A Comparative Study.

Radical (R) and R-hole site-based interactions are comparatively studied, for the first time, using methods. In this regard, R-bearing molecules XO (where X = Cl, Br, and I) were subjected to direct interaction with NH within dimeric and trimeric forms in the form of NH···XO/XO···NH and NH···XO···NH complexes, respectively. As confirmed by electrostatic potential analysis, the studied R-bearing molecules XO had the outstanding potentiality to interact as Lewis acid centers via two positive sites dubbed as R and R-hole sites.

Assessment of IBD disease activity by Interleukin-6 and serum amyloid A in relation with fecal calprotectin and endoscopic indices.

Background And Study Aims: Close monitoring of disease activity in IBD patients is essential to avoid long term complications. Although endoscopic assessment is the ideal monitoring tool, the usage of noninvasive biomarkers is more practical and patient friendly. We aimed to study the performance of Interleukin-6(IL-6) and Serum Amyloid A(SAA) as serum biomarkers in assessment of the disease activity of IBD patients in correlation to C-reactive protein (CRP), Fecal Calprotectin (FC) and endoscopic indices.

σ-Hole Site-Based Interactions within Hypervalent Pnicogen, Halogen, and Aerogen-Bearing Molecules with Lewis Bases: A Comparative Study.

σ-Hole site-based interactions in the trigonal bipyramidal geometrical structure of hypervalent pnicogen, halogen, and aerogen-bearing molecules with pyridine and NCH Lewis bases (LBs) were comparatively examined. In this respect, the ZF···, XFO···, and AeFO···LB complexes (where Z = As, Sb; X = Br, I; Ae = Kr, Xe; and LB = pyridine and NCH) were investigated. The electrostatic potential (EP) analysis affirmations outlined the occurrence of σ-holes on the systems under consideration with disparate magnitudes that increased according to the following order: AeFO < XFO < ZF.

Hole interactions of aerogen oxides with Lewis bases: an insight into σ-hole and lone-pair-hole interactions.

σ-Hole and lone-pair (lp)-hole interactions of aerogen oxides with Lewis bases (LB) were comparatively inspected in terms of quantum mechanics calculations. The ZO ⋯ LB complexes (where Z = Kr and Xe, = 1, 2, 3 and 4, and LB = NH and NCH) showed favourable negative interaction energies. The complexation features were explained in light of σ-hole and lp-hole interactions within optimum distances lower than the sum of the respective van der Waals radii.

Sigma-Hole and Lone-Pair-Hole Site-Based Interactions of Seesaw Tetravalent Chalcogen-Bearing Molecules with Lewis Bases.

For the first time, sigma (σ)- and lone-pair (lp)-hole site-based interactions of SF and SeF molecules in seesaw geometry with NH and FH Lewis bases were herein comparatively investigated. The obtained findings from the electrostatic potential analysis outlined the emergence of sundry holes on the molecular entity of the SF and SeF molecules, dubbed the σ- and lp-holes. The energetic viewpoint announced splendid negative binding energy values for σ-hole site-based interactions succeeded by lp-hole analogues, which were found to be -9.

Preferability of Molnupiravir, an Anti-COVID-19 Drug, toward Purine Nucleosides: A Quantum Mechanical Study.

Structural aspects of molnupiravir complexed with the RNA of the SARS-CoV-2 virus have been recently resolved inside the RNA-dependent RNA polymerase (RdRp), demonstrating the interactions of molnupiravir with purine nucleosides. However, the preference of molnupiravir to interact with one purine nucleoside over another has not been clearly investigated. Herein, the complexation of molnupiravir in its active form with guanosine and adenosine was compared, using sundry density functional theory calculations.

Effects of Lewis Basicity and Acidity on σ-Hole Interactions in Carbon-Bearing Complexes: A Comparative Ab Initio Study.

The effects of Lewis basicity and acidity on σ-hole interactions were investigated using two sets of carbon-containing complexes. In Set I, the effect of Lewis basicity was studied by substituting the X/X atom(s) of the NC-CH-X and NCX Lewis bases (LB) with F, Cl, Br, or I. In Set II, the W-C-F and F-C-X (where X and W = F, Cl, Br, and I) molecules were utilized as Lewis acid (LA) centers.

External Electric Field Effect on the Strength of σ-Hole Interactions: A Theoretical Perspective in Like⋯Like Carbon-Containing Complexes.

For the first time, σ-hole interactions within like⋯like carbon-containing complexes were investigated, in both the absence and presence of the external electric field (EEF). The effects of the directionality and strength of the utilized EEF were thoroughly unveiled in the (F-C-F), (F-C-H), and (H-C-F) complexes. In the absence of the EEF, favorable interaction energies, with negative values, are denoted for the (F-C-F) and (H-C-F) complexes, whereas the (F-C-H) complex exhibits unfavorable interactions.

Type I-IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers.

In the current study, unexplored type IV halogen⋯halogen interaction was thoroughly elucidated, for the first time, and compared to the well-established types I−III interactions by means of the second-order Møller−Plesset (MP2) method. For this aim, the halobenzene⋯halobenzene homodimers (where halogen = Cl, Br, and I) were designed into four different types, parodying the considered interactions. From the energetic perspective, the preference of scouted homodimers was ascribed to type II interactions (i.

Unusual chalcogen⋯chalcogen interactions in like⋯like and unlike YCY⋯YCY complexes (Y = O, S, and Se).

Chalcogen⋯chalcogen interactions were investigated within four types of like⋯like and unlike YCY⋯YCY complexes (where Y = O, S, or Se). A plethora of quantum mechanical calculations, including molecular electrostatic potential (MEP), surface electrostatic potential extrema, point-of-charge (PoC), quantum theory of atoms in molecules (QTAIM), noncovalent interaction (NCI), and symmetry-adapted perturbation theory-based energy decomposition analysis (SAPT-EDA) calculations, were executed. The energetic findings revealed a preferential tendency of the studied chalcogen-bearing molecules to engage in type I, II, III, or IV chalcogen⋯chalcogen interactions.

R-hole interactions of group IV-VII radical-containing molecules: A comparative study.

For the first time, the potentiality of the sp-hybridized group IV-VII radical (R)-containing molecules to participate in R-hole interactions was comparatively assessed using SiFPOF, SOF, and ClO models in the trigonal pyramidal geometry. In that spirit, a plethora of quantum mechanical calculations was performed at the MP2/aug-cc-pVTZ level of theory. According to the results, all the investigated R-containing molecules exhibited potent versatility to engage in R-hole … Lewis base interactions with significant negative binding energies for the NCH-based complexes.

Effect of Levosimendan Compared to Conventional Inotropic Agents on Hemodynamics and Outcome in Patient with Poor LV Function Undergoing Cardiac Surgery.

Background: Patients undergoing heart surgery involving cardiopulmonary bypass (CPB) experience global myocardial ischemia with subsequent reperfusion which, despite cardioplegic protection, may result in different degrees of transient ventricular dysfunction. Levosimendan is a "calcium sensitisers", it improves myocardial contractility by sensitising troponin C to calcium without increasing myocardial oxygen consumption and without impairing relaxation and diastolic function.

Aim: To evaluate the adding effect of a calcium sensitiser (levosimendan) compared to the conventional inotropic and vasoactive agent used in the patient with poor left ventricular function undergoing cardiac surgery on different measured hemodynamic variables and the effect on the outcome.

The role of recombinant Human erythropoietin in neonatal anemia.

Aim: To estimate the blood level of Erythropoietin(EPO) in neonates with anemia of prematurity (APO) and in late hypo-regenerative anemia and to clarify role of EPO in correction of anemia and reducing the number of blood transfusions.

Methods: This study was carried out on 60 neonates divided into; group I (30 preterm neonates) with AOP received EPO (250 IU/kg/dose subcutaneously 3 times weekly for 4 weeks), compared to group II (30 neonates) with AOP treated only with blood transfusion. CBC parameters and transfusion requirements were followed during therapy.

Morphological and ultrastructural changes in the placenta of the diabetic pregnant Egyptian women.

Diabetes mellitus (DM) is a chronic metabolic disease in which the body fails to produce enough insulin or increased tissue resistance to insulin. The diabetes may have profound effects on placental development and function. This study was designed to detect the placental changes in pregnancy associated with DM comparing these changes with normal placenta.

Adjustable laterofixation of the vocal fold in bilateral vocal fold paralysis.

Objectives/hypothesis: To describe a modification of VF laterofixation in patients with bilateral vocal fold paralysis (VFP), which allows adjusting the sutures tension according to voice and airway patency in the first postoperative day.

Study Design: Prospective case study.

Methods: Twenty-one patients with recent bilateral VFP were treated by the modified laterofixation technique in Ain-Shams University hospitals between May 2007 and February 2009.

Genomic organization of regions that regulate chicken glycine decarboxylase gene transcription: physiological and pathological implications.

Regions required for chicken glycine decarboxylase gene transcription were examined. A region between -82 and +22 (-82/+22) with motifs similar to binding sites for Sp1, NF-Y and CP2 was assigned to the proximal promoter active in both chicken hepatoma cell line, LMH, and hepatocytes in primary culture. In LMH cells, a genomic region, KX, between KpnI (-4155) and XbaI (-2113) sites changed promoter activity with the aid of four additional genomic regions termed upstream regulator regions for suppression (UpRS) and activation (UpRA) of transcription.