Exploring the Antioxidant Potency of New Naphthalene-Based Chalcone Derivatives: Design, Synthesis, Antioxidant Evaluation, Docking Study, DFT Calculations.

Naphthalene-based chalcone derivative was successfully synthesized through the condensation of 2,4-dichlorobenzaldehyde with 2-acetylnaphthalene. This chalcone, denoted as compound 1, demonstrated a versatile reactivity upon treatment with both nitrogen and carbon nucleophiles, and yielded diverse heterocyclic scaffolds such as pyrazoline, thiazole, pyrimidine, pyran, and pyridine derivatives. The pyrazoline aldehyde derivative 7 was further derivatized to produce the hydrazide-hydrazone 13, namely, (1H-pyrazol-1-yl)methylene)acetohydrazide, which was exploited to synthesize derivatives of 2-oxo-2H-chromene-3-carbohydrazide 14, 2-(4-oxo-4,5-dihydrothiazol-2-yl)acetohydrazide 15, and 3-(4-nitrophenyl)acrylohydrazide 16. All the newly synthesized compounds were characterized by melting point, elemental analysis, as well as FT-IR, 1 H-NMR and mass spectroscopy. Furthermore, these heterocyclic derivatives were screened for their antioxidant capacities using the DPPH radical assay. The results showed that compounds 5 and 10 are the most potent antioxidants with IC50 values 178, 177(µM), respectively. comparable to that of ascorbic acid which has IC50 value 148. Meanwhile, compounds 2, 12, 13, 14, 15, and 16 exhibited moderate antioxidant activities with IC50 values ranged from 266 to 291(µM). Thus, these heterocycles could emerge as promising antioxidant drugs for the treatment of oxidative stress-related diseases. Finally, molecular docking was conducted to study the binding affinity for the most potent antioxidant compounds 5, 10, and ascorbic acid inside the active pocket of Human Peroxiredoxin 5 (1HD2). DFT calculations and global descriptors were calculated for the most potent compounds to correlate the relation between chemical structure and reactivity.

One-pot synthesis, computational chemical study, molecular docking, biological study, and in silico prediction ADME/pharmacokinetics properties of 5-substituted 1H-tetrazole derivatives.

An efficient synthesis of 5-substituted 1H-tetrazoles was successfully achieved through one-pot multi-component condensation reactions of some aromatic aldehydes or indolin-2,3-dione with malononitrile and sodium azide using diverse reaction conditions to obtain considerable product yields. Furthermore, it has been achieved for the first time to construct desired products under neat condition. Molecular docking studies with CSNK2A1 receptor disclosed the lowest binding energy displayed by the dimethoxyphenyl derivative 4c with - 6.8687 kcal/mol. The synthesized tetrazoles were screened for their in-vitro cytotoxic activity against epidermoid cancer cell line (A431) and colon cancer line (HCT116) with respect to normal skin fibroblast cell line (BJ-1) using MTT assay, and antimicrobial activity against the bacteria: K. pneumonia, S. aureus, and the fungi: Candida albicans, as well as their antioxidant activity using 2,2-diphenyl-1-picrylhydrazyl assay. In addition, the toxicity of tetrazole derivative was assessed by determination of their approximate lethal dose fifty (LD50), calculated via an oral administration to rats, through measurement of ALT and bilirubin levels in serum. The antitumor results can suggest that the potent tetrazole derivative namely, 3-(3,4-dimethoxyphenyl)-2-(1H-tetrazol-5-yl)acrylonitrile (4c) could be a potential drug against epidermoid carcinoma. The antioxidant results indicated to tetrazoles exhibited great antioxidant properties even at very low doses. A molecular dynamics simulation was performed for the synthesized compounds (ligands) to investigate their tendency for binding with the active sites of protein.

Synthesis, Antioxidant and Antiproliferative Evaluation, Molecular Docking and DFT Studies of Some Novel Coumarin and Fused Coumarin Derivatives.

N'-[(4-Chloro-2-oxo-2H-chromen-3-yl)methylene]-2-cyanoacetohydrazide (3) was synthesized in excellent yield from the condensation of 4-Chloro-2-oxo-2H-chromene-3-carbaldehyde with cyanoacetohydrazide. Compound 3 was utilized as a building block to synthesize novel coumarin and heterocycle-fused coumarin derivatives. The chemical structures of all the new coumarin compounds were identified by spectral analyses. Some of the new coumarins compounds were screened in human cancer cell lines (HEPG-2, MCF-7, HCT-116 and PC-3) to learn about their cytotoxic effects in addition to the study of their DNA damage and antioxidant activity. Three of these compounds exhibited remarkable antioxidant and anti-proliferative activities. Moreover, they have the capability to protect DNA from damage induced by bleomycin. Molecular docking, DFT and molecular electrostatic potential studies were performed on the compounds in vitro.

Protective action of polysaccharides from Laurencia papillose (Rhodophyta) against imidacloprid induced genotoxicity and oxidative stress in male albino rats.

Imidacloprid (IMI), the main component of neonicotinoid insecticides, promotes oxidative stress and genotoxicity in mammals. The aim of this experiment is to assess oxidative stress in liver cells and genotoxicity of erythrocytes for rats exposed to sub-lethal doses of IMI and the protective effects for Rhodophyta as antioxidant material versus imidacloprid. A total of 30 adult male albino rats (average body weight, 190-200 g) were divided into six groups (n=5) as follows: group 1 served as the control, group 2 received 200 mg/kg red algae, group 3 received 45 mg/kg IMI (high-dose group), group 4 received 22.5 mg/kg IMI (low-dose group), group 5 received 200 mg/kg red algae +45 mg/kg IMI, and group 6 received 200 mg/kg red algae +22.5 mg/kg IMI. After 28 d of treatment, the antioxidant activity of the crude extract of red algae was assessed in terms of free radical scavenging activity and found to be higher in TCA (75.57%) followed by DPPH (50.08%) at concentration 100 µg extract and a significant increase in lipid peroxidation and reductions in glutathione were observed in liver cells were intoxicated with high and low doses of IMI. Moreover decreases in catalase and glutathione peroxidase parameters in same previous groups which indicated oxidative stress. In addition significant increases in micronucleus frequency (MN) in the bone marrow of the rats as a genotoxicity marker which indicated DNA damage in erythrocytes cells with alterations in the histopathology of liver cells were also noted such as necrosis, inflammatory cells, infiltration, and necrobiotic changes. Whereas Rhodophyta succeeded in alleviation the oxidative damage and genotoxicity induced by the insecticide. In conclusion, IMI demonstrates hazardous effects, such as alterations in antioxidant status and mutagenicity of erythrocytes and polysaccharides from Rhodophyta has good antioxidant activity in vivo model systems against imidacloprid.

Correction: The Need for Standards Unification in Forensic Laboratory Practices: Protocol for Setting Up the Arab Forensic Laboratories Accreditation Center.

[This corrects the article DOI: 10.2196/36778.].

The Need for Standards Unification in Forensic Laboratory Practices: Protocol for Setting Up the Arab Forensic Laboratories Accreditation Center.

BACKGROUND:  Despite the recent trend toward developing and applying quality control measures in the forensic science disciplines, there is a heightened interest to efforts to ameliorate disparate quality among laboratories through the enforcement of standards and best practices. OBJECTIVE:  This protocol aims to set up the Arab Forensic Laboratories Accreditation Center (AFLAC) to act as a key driving legal force for accreditation of the different forensic laboratories in the Arab region. METHODS:  Upon its development, the Forensic Laboratory-Arabian Gate (FLAG) platform will serve as a preliminary stage for the AFLAC, and 2 preparatory steps will be achieved through the FLAG platform: the first one is a scoping study to analyze the international guidelines regarding the forensic laboratory practices in different specialties, and the second one is mapping surveys to explore how the international and national guidelines are translated into practice in Arab forensic laboratories. Development of the Arab forensic laboratories accreditation center will be initiated by building the AFLAC quality management system, which comprises formation of the forensic science committees to achieve the standards required for accreditation in each discipline. This will be followed by the attainment of regional accreditation recognition of the Arab Accreditation Cooperation (ARAC) and the International Laboratory Accreditation Cooperation. This recognition necessitates achieving International Organization for Standardization/International Electrotechnical Commission 17011 standard requirements prior to official application to the ARAC. RESULTS:  The first phase of our work (the FLAG platform) began in February 2022 and is expected to end in December 2022. The FLAG platform was proposed to the Arab Society of Forensic Sciences and Forensic Medicine in March 2022, and we received approval to host this web development project. Subsequent phases are anticipated to begin in January 2023 and are expected to end in 2025. CONCLUSIONS:  This work describes our approach to provide a valuable tool for forensic laboratory accreditation services to promote the best practice and its consistency in the field of forensic sciences in the Arab region. INTERNATIONAL REGISTERED REPORT IDENTIFIER (IRRID): PRR1-10.2196/36778.

Toxicology Practice During COVID-19 Pandemic: Experience of the Dammam Poison Control Center-Eastern Province, Saudi Arabia.

BACKGROUND: The sudden emergence of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and scarcity of the accurate information especially in the initial phase of the struggle presented a series of challenges to health systems. OBJECTIVE: To evaluate the changes in poisoning cases regarding distribution, types, and characteristics for better framing and planning of the role of our field in responding to pandemics. METHODS: Study of telephone consultation calls and toxicology analysis records of poisoning cases referred to the Dammam Poison Control Center in Saudi Arabia during the first half of 2020. Their distribution according to frequencies, causes, and other characteristics was compared to the first half of 2019. RESULTS: Analysis of telephone consultation calls revealed that the proportion of exposure to disinfectants and hand sanitizers during first half of 2020 increased to 20.4% (n = 496) and 3.4% (n = 83), respectively, compared to 9.8% (n = 215) and 0.4% (n = 10) for surface disinfectants and hand sanitizers, respectively, during the first half of 2019. In 2020, exposure to disinfectants and hand sanitizers dominated in preschool children (0-5 years). The total number of cases suspected for drugs/drugs of abuse overdose during the first 6 months of 2020 (n = 783) showed a significant decrease (P < 0.001) compared to the first 6 months of 2019 (n = 1086). CONCLUSION: The increased availability and use of disinfectants and sanitizers significantly increased the risk of poisoning, especially in preschool-aged children. Public health education for prevention of such home exposures is urgently needed to avoid unnecessary emergency medical system use in such critical time.

Synthesis, DFT, and eco-friendly insecticidal activity of some N-heterocycles derived from 4-((2-oxo-1,2-dihydroquinolin-3-yl)methylene)-2-phenyloxazol-5(4H)-one.

A new series of nitrogen heterocycles encompassing a quinoline scaffold such as imidazolone, benzimidazole, triazinone, triazole, and thiazole derivatives was synthesized utilizing the readily obtainable building block synthon, 4-((2-oxo-1,2-dihydroquinolin-3-yl)methylene)-2-phenyloxazol-5(4H)-one (3). It was interesting that the fused heterocycle, pyranoquinoline derivative 15 was successfully synthesized by different routes of reactions. The synthesized compounds were evaluated for their insecticidal activity and compounds 6, 17, and 20 were the most potent against both Mythimna separata and Nilaparvata lugens. The DFT study was performed for the most potent compounds.