BMC Chemistry

Journal Information
EISSN: 2661801X
Published by: Springer Nature
Total articles ≅ 419

Latest articles in this journal

Mbang I. Ofem, , , , Gloria C. Apebende, Terkumbur E. Gber, Joseph O. Odey, Neksumi Musa,
Published: 3 December 2022
Journal: BMC Chemistry
BMC Chemistry, Volume 16, pp 1-15; https://doi.org/10.1186/s13065-022-00896-w

Abstract:
This research work focuses on the synthesis, characterization through spectra (FT-IR, UV–vis, and 1H-NMR) investigations, and the use of density functional theory (DFT) along with time-dependent density functional theory (TD-DFT) to investigate the electronic, structural, reactivity, photophysical properties, and the photovoltaic properties of a novel (E)-6-(4-(dimethylamino)phenyl)diazenyl)-2-octyl-benzoisoquinoline-1,3-dione. The structure of the synthesized compound was modeled using the Gaussian09W and GaussView6.0.16 softwares employing B3LYP and 6–31 + G(d) basis set. The DFT studies was performed in order to investigate the Frontier Molecular Orbital (FMO), Natural Bond Orbital (NBO), charge distribution, Nonlinear Optics (NLO), and stability of the titled molecule. The HOMO–LUMO energy gap which corresponds to the difference between HOMO and LUMO energies of the studied compound was found to be 2.806 eV indicating stiff and smooth nature of the titled molecule. This accounts for the less stability and high chemical reactivity of the compound. The photovoltaic properties were conducted to evaluate the light harvesting efficiency (LHE), short circuit current density (JSC), Gibbs free energy of injection ( $$\Delta {G}_{inj}$$ΔGinj ), open cycled voltage (VOC) and Gibbs free energy regeneration ( $$\Delta {G}_{reg}$$ΔGreg ) and solar cell conversion efficiency. Interestingly, the results obtained were found to be in good agreement with other experimental and computational findings.
Mona A. Abdel Rahman, Mohamed R. Elghobashy, Hala E. Zaazaa, Shimaa A. Atty,
Published: 2 December 2022
Journal: BMC Chemistry
BMC Chemistry, Volume 16, pp 1-11; https://doi.org/10.1186/s13065-022-00904-z

Abstract:
Etoricoxib (ETO), Paracetamol (PCM), and two toxic impurities for Paracetamol impurity K (4-aminophenol (PAP)) and impurity E (para-hydroxy acetophenone (PHA)) were separated using a simple and selective HPLC method that was tested for the first time. PCM is a commonly used analgesic and antipyretic medication that has recently been incorporated into COVID-19 supportive treatment. Pharmaceuticals containing PCM in combination with other analgesic-antipyretic drugs like ETO help to improve patient compliance. The studied drugs and impurities were separated on a GL Sciences Inertsil ODS-3 (250 × 4.6) mm, 5.0 µm column, and linear gradient elution was performed using 50 mM potassium dihydrogen phosphate adjusted to pH 4.0 with ortho-phosphoric acid and acetonitrile as mobile phase at 2.0 mL/min flow rate at 25 °C and UV detection at 220 nm. The linearity range was 1.5–30.0 µg/mL for ETO and PCM while 0.5–10.0 µg/mL for PAP and PHA, with correlation coefficients (r) for ETO, PCM, PAP, and PHA of 0.9999, 0.9993, 0.9996, and 0.9998, respectively. The proposed method could be used well for routine analysis in quality control laboratory.
Girma Worku Seifu, , Botros Youssef Beshay, Ariaya Hymete,
Published: 2 December 2022
Journal: BMC Chemistry
BMC Chemistry, Volume 16, pp 1-12; https://doi.org/10.1186/s13065-022-00903-0

Abstract:
Quinazolinones are a diverse group of nitrogen-containing heterocyclic compounds with promising antimalarial and antileishmanial activities. Herein, some 3-aryl-2-styryl substituted-4(3H)-quinazolinones were synthesized via cyclization, condensation, and hydrolysis reactions. 1H NMR, FTIR and elemental microanalysis was used to verify the structures of the synthesized compounds. The in vivo antimalarial and in vitro antileishmanial activities of the target compounds were investigated using mice infected with Plasmodium berghi ANKA and Leishmania donovani strain, respectively. Among the test compounds, 8 and 10 showed better antimalarial activities with percent suppression of 70.01 and 74.18, respectively. In addition, (E)-2-(4-nitrostyryl)-3-phenylquinazolin-4(3H)-one (6) showed promising antileishmanial activity (IC50 = 0.0212 µg/mL). It is two and 150 times more active than the standard drugs amphotericin B deoxycholate (IC50 = 0.0460 µg/mL) and miltefosine (IC 50 = 3.1911 µg/mL), respectively. Its superior in vitro antileishmanial activity was supported by a molecular docking study conducted in the active site of Lm-PTR1. Overall, the synthesized 3-aryl-2-styryl substituted-4(3H)-quinazolinones showed promising antileishmanial and antimalarial activities and are desirable scaffolds for the synthesis of different antileishmanial and antimalarial agents.
Arezoo Rastegari, Azadeh Manayi, Mahdi Rezakazemi, Mahdieh Eftekhari, Mahnaz Khanavi, Tahmineh Akbarzadeh,
Published: 28 November 2022
Journal: Bmc Chemistry
Bmc Chemistry, Volume 16, pp 1-9; https://doi.org/10.1186/s13065-022-00897-9

Abstract:
In this study, the ethyl acetate fraction of Myristica fragrans Houtt. was investigated for its in vitro anticholinesterase activity as well as neuroprotectivity against H2O2-induced cell death in PC12 neuronal cells and the ability to chelate bio-metals (Zn2+, Fe2+, and Cu2+). The fraction was inactive toward acetylcholinesterase (AChE); however, it inhibited the butyrylcholinesterase (BChE) with IC50 value of 68.16 µg/mL, compared with donepezil as the reference drug (IC50 = 1.97 µg/mL) via Ellman’s method. It also showed good percentage of neuroprotection (86.28% at 100 µg/mL) against H2O2-induced neurotoxicity and moderate metal chelating ability toward Zn2+, Fe2+, and Cu2+. The phytochemical study led to isolation and identification of malabaricone A (1), malabaricone C (2), 4-(4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl)benzene-1,2-diol (3), nectandrin B (4), macelignan (5), and 4-(4-(benzo[d][1,3]dioxol-5-yl)-1-methoxy-2,3-dimethylbutyl)-2-methoxyphenol (6) which were assayed for their cholinesterase (ChE) inhibitory activity. Compounds 1 and 3 were not previously reported for M. fragrans. Among isolated compounds, compound 2 showed the best activity toward both AChE and BChE with IC50 values of 25.02 and 22.36 μM, respectively, compared with donepezil (0.07 and 4.73 μM, respectively).
Samreen Zahra, Waneeza Shahid, Chaudhry Athar Amin, Sarwat Zahra, Bushra Kanwal
Published: 27 November 2022
Journal: Bmc Chemistry
Bmc Chemistry, Volume 16, pp 1-9; https://doi.org/10.1186/s13065-022-00898-8

Abstract:
Background: In this work, nickel oxide nanoparticles were prepared by polyol mediated aqueous route of sol–gel process using nickel nitrate hexahydrate as precursor, a mixture of isopropyl alcohol and water as solvent and glycerol for making polyol medium followed by calcination at various temperatures ranging from 500 to 900 °C. Characterization was carried out using X–ray diffractometry, infrared spectroscopy, differential scanning calorimetry-thermogravimetry and field emission scanning electron microscopy. Results: The results confirmed the formation of face-cantered cubic structure of nickel oxide with its complete conversion after calcination at 900 °C; significant variation in the surface morphology was observed with the increasing calcination temperature. Conclusions: The study revealed that the aqueous sol–gel route using polyol system followed by calcination at ambient temperatures lead to the successful synthesis of nickel oxide nanoparticles.
, Hamim Bukhari, Saboora Qaisar, Asma Sheikh, Athar Amin
Published: 24 November 2022
Journal: BMC Chemistry
BMC Chemistry, Volume 16, pp 1-8; https://doi.org/10.1186/s13065-022-00900-3

Abstract:
Background: This study is aimed to synthesize nanosize zinc oxide by acid catalyzed sol–gel process using zinc nitrate hexahydrate as precursor, aqueous isopropanol as solvent and glycerin for making polyol system. The polyol mediated procedure was employed in combination with calcination induced synthesis of nanoparticles of numerous sizes obtained with the variation in calcination temperature from 500 to 900 ℃. The crystal structure of the prepared samples was characterized by X-ray diffraction analysis (XRD). Infrared spectroscopy (IR) was used to identify the surface hydroxyl groups. Thermal stability was confirmed by differential scanning calorimetry-thermogravimetric analysis (DSC-TGA) whereas field emission scanning electron microscopy (FESEM) was used to study the surface morphology of nanoparticles. Results: Results revealed the formation of hexagonal wurtzite structure of irregular shaped nanoparticles having size ranging from 50–100 nm. However, the particles combined to form agglomerates of 200–400 nm with the rise in calcination temperature. Conclusions: These results indicate that nanosize zinc oxide can be synthesized successfully by a simple process comprising of glycerin as a low-cost, non-toxic and eco-friendly polyol followed by calcination at ambient temperatures.
Manoj Kumar, Vijay Kumar, Vikramjeet Singh,
Published: 24 November 2022
Journal: BMC Chemistry
BMC Chemistry, Volume 16, pp 1-19; https://doi.org/10.1186/s13065-022-00901-2

Abstract:
A new series of (E)-2-(3-(substitutedstyryl)-5-(substitutedphenyl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole derivatives was synthesized and the chemical structures of synthesized compounds were deduced by IR and NMR spectral tools. These compounds were synthesized via aldol condensation reaction of substituted benzaldehydes and acetone in alkaline ethanolic solution and their in vitro anti-oxidant, anti-inflammatory and antimicrobial activities were investigated. All the synthesized compounds displayed anti-oxidant potential with IC50 values ranging from 0.13 to 8.43 µmol/ml. The compound Z13 exhibited potent anti-inflammatory activity with IC50 value of 0.03 µmol/ml compared with the standard ibuprofen, which showed IC50 value of 0.11 µmol/ml. On the other hand, most of the compounds had a certain antibacterial potential particularly against P. aeruginosa and among these derivatives, compound Z2 exhibited the highest potential against P. aeruginosa with MIC value of 0.0069 µmol/ml. The analysis of docking results demonstrated the binding affinity and hydrogen bond, electrostatic and hydrophobic interactions of all the synthesized compounds with their respective targets. In silico ADMET studies were carried out for the synthesized compounds and most of the compounds exhibited good ADMET profile.
Mohamed Rizk, Maha Mahmoud Abou El-Alamin, , Aliaa I. Shallan
Published: 23 November 2022
Journal: BMC Chemistry
BMC Chemistry, Volume 16, pp 1-10; https://doi.org/10.1186/s13065-022-00890-2

Abstract:
A precise, sensitive eco-friendly, simple, rapid, and derivative spectrofluorimetric method was developed to quantify edoxaban tosylate monohydrate in pure form and pharmaceutical dosage form. Sudden death due to pulmonary embolism as a consequence of coronavirus infection (covid-19) is an emerging problem. As a result, the world health organization introduced new guidelines to treat patients with COVID-19 with oral anticoagulants. Edoxaban tosylate monohydrate is an oral anticoagulant that doesn’t require hospitalization after dose adjustment. This spectrofluorimetric method relies on the derivatization by 9-fluorenyl methyl chloroformate at room temperature in borate buffer pH 9.0. After excitation at 265 nm, the product is highly fluorescent at 309 nm. Many experimental factors influencing the reaction's stability and development were thoroughly investigated and optimized. The method validation was evaluated by using ICH guidelines and showed high precision and accuracy with an average percent recovery of 101.46% ± 1.02. The linear range was 5.0–50.0 ng/mL with a correlation coefficient of 0.9999, the LOD was 1.5 ng/mL, and the LOQ was 4.5 ng/mL. The green assessment of the method was achieved utilizing the eco-scale and the Green Analytical Procedure Index. There was no significant difference between the results of the suggested method and those of the reported method according to Statistical analysis.
Leila Emami, Soghra Khabnadideh, Zahra Faghih, Farnoosh Farahvasi, Fatemeh Zonobi, Saman Zare Gheshlaghi, Shadi Daili, Ali Ebrahimi, Zeinab Faghih
Published: 22 November 2022
Journal: BMC Chemistry
BMC Chemistry, Volume 16, pp 1-14; https://doi.org/10.1186/s13065-022-00893-z

Abstract:
A series of quinazolinone derivatives (7a7h) were synthesized as antiproliferative agents. All compounds, were synthesized through three steps method and structurally evaluated by FTIR, 1H-NMR, 13CNMR and Mass spectroscopy. Their cytotoxic activities were assessed using MTT protocol against three humans cancerous (MCF-7, A549 and 5637) and normal (MRC-5) cell lines. In addition, molecular docking and simulation studies of the synthesized compounds were performed to assessment their orientation, interaction mode against EGFR as plausible mechanism of quinazoline compounds as anticancer agents. The synthesized compounds mostly showed moderate activity against the three studied cell lines. They also indicated an appropriate selectivity against tumorigenic and non-tumorigenic cell line. The molecular docking results also confirmed biological activity. Most of the compounds fulfilled Lipinski rule. Collectively, these compounds with further modification can be considered as potent antiproliferative agents.
, Mokhtar M. Mabrouk, El Zeiny M. Ebeid, Mohamed A. Abdel Hamid
Published: 22 November 2022
Journal: BMC Chemistry
BMC Chemistry, Volume 16, pp 1-15; https://doi.org/10.1186/s13065-022-00891-1

Abstract:
Turkevich gold nanospheres are the original nanospheres that have been modified over time. Its combination with targeting medications such as alendronate, memantine, and tobramycin will provide additional benefits in targeting specific areas in the bone, brain, and microorganisms, respectively. Hence, The reactivity and stability of nanospheres with various drug concentrations (milli-,micro-, and nano-levels) have been studied. With alendronate, the absorbance spectra of nanospheres at $$\uplambda _{max}$$λmax 520 nm were always stable and no redshifts occurred. In contrast, the spectra with memantine and tobramycin were stable at the nano-level and redshifts occurred at the milli- and micro-levels. HRTEM and DLS revealed that the core diameter was relatively stable in all cases, whereas the hydrodynamic diameter and zeta potential varied with varying drug concentrations. Increasing concentration increased hydrodynamic diameter slightly with memantine (from 64.99 to 98.41 nm), dramatically with tobramycin (from 135.3 to 332.16 nm), and almost negligibly with alendronate (from 52.08 to 58.94 nm ). Zeta Potential, conversely, is reduced as concentration increases. Memantine had the greatest reduction in negativity, followed by tobramycin, but alendronate had a slight increase in negativity. Benefits from this research would be in targeted drug delivery, where stability and reactivity of gold nanospheres are critical.
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