Aminoguanidine-based bioactive proligand as AIEE probe for anticancer and anticovid studies.

The emission features of a novel bioactive compound, 1,3-bis(2-hydroxy-3,5-diiodophenyl-methylideneamino)guanidine is found impressive with aggregation induced emission enhancement. The nitrogen and iodine rich multidentate proligand was characterized physicochemically. SCXRD and Hirshfeld surface investigation have revealed the presence of significant triangular iodine bonding apart from hydrogen bonding, weak C-H⋯π and π⋯π intermolecular interactions. These interactions collectively contribute to the solid-state packing arrangement of the molecules within the crystal lattice. The band gap of the compound was estimated experimentally and is supported with theoretical calculations. The solid-state fluorescence quantum yield of Φ = 0.36 emphasizes the utility of the proligand and the AIEE characteristics is attributed to restricted intramolecular motions as indicated by fluorescence lifetime decay studies. Strong interaction of the compound with calf thymus DNA was explored experimentally and found to align with in silico docking results. Notably, in vitro anticancer assessment on MCF-7 breast cancer cells show an IC50 value of 181.05 µg mL-1 and signifying its potent cytotoxic properties. Also, the compound is found to have lesser cytotoxicity against L929 normal cell line with an IC50 value of 356.54 µg mL-1. Computational studies further underscore the exceptional binding affinity with active sites in the SARS-CoV-2 main protease 3CLpro, surpassing established repurposed drugs. Furthermore, the proligand demonstrates excellent putative affinity towards the SARS-CoV-2 spike glycoprotein, accompanied by its distinctive AIEE attributes, drug likeness and DNA binding capability rendering it a valuable tool for prospective research investigations.

Bis(thio)carbohydrazone Luminogens with AIEE and ACQ Features and Their In Silico Investigations with SARS-CoV-2.

Herein, we report two novel multidentate luminogen proligands bis(3,5-diiodosalicylidene) carbohydrazone (H4L1) and bis(3,5-diiodosalicylidene) thiocarbohydrazone (H4L2), which are suitable candidates for biomedical applications. Though the thiocarbohydrazone H4L2 shows aggregation caused quenching (ACQ), the carbohydrazone H4L1 exhibits stronger fluorescence due to aggregation induced emission enhancement (AIEE). Molecular docking studies of H4L1 and H4L2 along with four similar (thio)carbohydrazones with the active sites of SARS-CoV-2 main protease 3CLpro reveals that the thiocarbohydrazones, in general, are showing better propensity compared to their oxygen analogues. Both the thiocarbohydrazones and the carbohydrazones, however, exhibit better binding potential at the active sites than that of some of the repurposed drugs such as chloroquine, hydroxychloroquine, lopinavir, ritonavir, darunavir and remdesivir. Also, the carbohydrazone H4L1 can be a better bioprobe compared to H4L2 as the former is found to have better binding potential with SARS-CoV-2 spike glycoprotein along with AIEE feature.

A novel manganese(II) bisthiocarbohydrazone complex: Crystal structures, Hirshfeld surface analysis, DFT and molecular docking study with SARS-CoV-2.

A novel Mn(II) complex [Mn(H2L)Cl2]•H2O (1) of a ditopic ligand 1,5-bis(2-benzoylpyridine) thiocarbohydrazone (H2L) was synthesized and characterised physico-chemically. A part of the mother solution of the complex 1 and THF yielded single crystals in a triclinic space group and are found same from the crystals obtained from another mixture of the mother solution and ethyl acetate. Single crystal XRD studies have confirmed the mononuclear complex formation and absence of any interactions between the Mn(II) centers. A solution of the complex 1 in chloroform, conversely, yielded a crystallographically different complex [Mn(H2L)Cl2]•CHCl3 (1a) in monoclinic and is also characterised with single crystal XRD. The ligand is coordinated through thione sulfur atom to form a square pyramidal geometry around Mn(II) center in both the complexes. The molecular packing of the complexes is found influenced by the nature of solvent inclusion, and are stabilized by different non-covalent interactions in the lattice. The intermolecular interactions are quantified by Hirshfeld surface analyses, which reveal that H•••Cl interactions has maximum contribution to the total Hirshfeld surface in the complex 1a. This is the first crystal structure study of a manganese(II) complex of a bisthiocarbohydrazone ligand. The molecular and electronic structures of the complexes are studied by DFT quantum chemical calculations. The band gap (Eg) of the complex 1 was estimated as 2.45 eV using Kubelka-Munk model and is in agreement with the electronic spectral calculations of the complex at TD-DFT level. Molecular docking studies of both the ligand and the complex reveal their greater propensity towards SARS-CoV-2 main protease compared to B-DNA dodecamer. Also, the binding potential of the ligand and the complex with SARS-CoV-2 main protease is found higher than that with chloroquine and hydroxychloroquine.

Continuous-flow electrocoagulation (EC) process for iron removal from water: Experimental, statistical and economic study.

The process of Electrocoagulation (EC), the in-situ production of coagulants by passing an electric current through sacrificial electrodes, is free of chemical additives and cost-effective. This makes it the most widely used water and wastewater treatment method. However, the literature highlights some significant drawbacks of this method including EC unit design limitations. This research therefore aimed to develop a new EC unit design using drilled plates (electrodes) to mix the solution being treated without using external mixers, this minimising power consumption. The performance of the new EC unit was validated by applying it to remove iron from water taking into account the effects of applied current density (ACD), the pH of the water (PoW), iron concentration (IC) and treatment time (TT). The effects of these parameters were optimised using the Box-Behnken model. Synthetic water samples containing different concentrations of iron (10-30 mg/l), were treated in a continuous flow, using the new EC reactor at different ACD (1.5-4.5 mA/cm2), PoW (4-10) and TT (10-50 min). The results revealed that the removal of 99.9% of iron was achieved by keeping PoW, ACD, IC and TT at 7, 3 mA/cm2, 10 mg/l and 50 min, respectively. The effects of ACD, POW, IC and TT on iron removal could be successfully simulated with R2 = 0.9788. The cost of removing iron using the proposed EC unit was 0.623 £/m3.

Dental Arch Dimensions and Form in a Sudanese Sample.

The aim of this study is to determine the dental arch dimensions (width and length) and form in a group of a Sudanese sample population. BACKGROUND: The size and shape of dental arches have significant implication in orthodontic diagnosis and treatment planning as it affects the space available, dental esthetics and stability of the occlusion. MATERIALS AND METHODS: This study is a biometric analysis of dental casts of 50 adult Sudanese dental students (20 males, 30 females) aged between 19 to 22 years with normal occlusion. The study was conducted at the orthodontic clinics, Faculty of Dentistry, University of Khartoum. Each student was interviewed and written consent was given. The inclusion criteria were: complete permanent dentition fully erupted to the occlusal plane, no proximal caries or restorations, no attrition or dental anomalies, no extractions, no previous or ongoing orthodontic treatment and no fractures or jaw surgeries. Paired-test, ANOVA test, and Pearson's correlation were used for statistical analysis with a p-value set at 0.05. RESULTS: The result showed normal occlusion is higher in males than in females. Upper arch dimensions (width and length) found to be higher in males than females, inter canine width (ICW), males 36, and females 34.45; interpremolar width (IPmW) males 48.08, females 47.58; inter-molar width (IMW) males 53.04, females 52.4; the length for males 37.98 and for females was 37.09. Comparison of Lower arch dimensions between males and females showed ICW (27.08 and 26.86); IPmW (40.97 and 39.67); IMW (45.61 and 45.69); depth was (33.91 and 33.91) consequently. The ovoid-shaped arch form was more common in both genders. CONCLUSION: Length dimension showed the highest value with square arch form. The width dimensions increase with little change in the inter-canine region but appreciably more in the distal part of the arch. Men have a more massive arch form than females. The ovoid arch form dominates in the Sudanese population. CLINICAL SIGNIFICANCE: Knowledge of arch dimensions that are associated with normal occlusion is helpful in determining treatment goals and proper diagnosis and treatment plan by choosing the right arch form for each race.

Two new flavonoids from Centella asiatica (Linn.).

Two new flavonoids named castilliferol 1 and castillicetin 2, as well as a known compound, isochlorogenic acid 3, were isolated from the whole plant of Centella asiatica. Isolates 1 and 2 exhibited good antioxidant activity using 2,2-diphenyl-1-picryl hydrazyl radical solution with IC(50) values of 23.10 and 13.30, respectively. The structures of these isolates were determined by analytical and spectral data, including 1-D and 2-D NMR spectra.

Hypertonic saline for hyponatremia: risk of inadvertent overcorrection.

BACKGROUND AND OBJECTIVES: Data regarding dosage-response relationships for using hypertonic saline in treatment of hyponatremia are extremely limited. Objectives of this study were to assess adherence to previously published guidelines (limiting correction to <12 mEq/L per d and <18 mEq/L per 48 h) in treating hyponatremia with hypertonic saline and to determine the predictive accuracy of the Adrogué-Madias formula. DESIGN, SETTING, PARTICIPANTS & MEASUREMENTS: A retrospective review was conducted of all 62 adult, hyponatremic patients who were treated with hypertonic saline during 5 yr at a 528-bed, acute care, teaching hospital. RESULTS: Median infusion rate was 0.38 ml/kg per h, increasing serum sodium concentration by 0.47 +/- 0.05 mEq/L per h, 7.1 +/- 0.6 mEq/L per 24 h, and 11.3 +/- 0.7 mEq/L per 48 h. In 11.3% of cases, the increase was >12 mEq/L per 24 h and in 9.7% was >18 mEq/L per 48 h. No patient's rate was corrected by >25 mEq/L per 48 h. Among patients with serum sodium <120 mEq/L, the observed increase in sodium exceeded the rise predicted by the Adrogué-Madias formula in 74.2%; the average correction in overcorrectors was 2.4 times the predicted. Inadvertent overcorrection was due to documented water diuresis in 40% of cases. CONCLUSIONS: The Adrogué-Madias formula underestimates increase in sodium concentration after hypertonic saline therapy. Unrecognized hypovolemia and other reversible causes of water retention pose a risk for inadvertent overcorrection. Hypertonic saline should be infused at rates lower than those predicted by formulas with close monitoring of serum sodium and urine output.

Prevalence and causes of childhood blindness in camps for displaced persons in Khartoum: results of a household survey.

The prevalence and causes of visual impairment and blindness were determined in 29 048 children < 16 years in all households of 5 camps for internally displaced people in Khartoum State, Sudan. After house-to-house visits by trained health care workers, 916 children received further assessment, 2.7% of whom were found to be blind, 1.6% to be severely visually impaired and 5.5% to be visually impaired, according to World Health Organization criteria. The prevalence of blindness in children in the camps was estimated as 1.4 per 1000 children. The leading causes of blindness were found to be corneal opacities (40.0%), mainly due to vitamin A deficiency, followed by amblyopia (32.5%).

Prevalence and causes of childhood blindness in camps for displaced persons in Khartoum: results of a household survey

The prevalence and causes of visual impairment and blindness were determined in 29 048 children < 16 years in all households of 5 camps for internally displaced people in Khartoum State, Sudan. After house-to-house visits by trained health care workers, 916 children received further assessment, 2.7% of whom were found to be blind, 1.6% to be severely visually impaired and 5.5% to be visually impaired, according to World Health Organization criteria. The prevalence of blindness in children in the camps was estimated as 1.4 per 1000 children. The leading causes of blindness were found to be corneal opacities [40.0%], mainly due to vitamin A deficiency, followed by amblyopia [32.5%]