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A new antimicrobial PVC-based polymeric material incorporating bisacylthiourea complexes
BMC Chemistry ( IF 0 ) Pub Date : 2023-05-03 , DOI: 10.1186/s13065-023-00958-7
HammedHAMHassan,AmelFELhusseiny
A new antimicrobial material incorporating Cu(I) and Cd(II) complexes of bisacylthiourea derivatives in a PVC film was successfully synthesized and characterized by IR, UV, NMR, SEM, and thermal analyses. The results revealed that on coordination, the electronic structure change of the ligand affects practically all their spectral vibrational pattern; however, within the complex pattern, some vibrations indicated that the thiourea derivative behaves as a neutral ligand, which coordinates the metal ion through the sulfur atom of the thiocarbonyl group. The greater affinity of the S atom for Cu+ 1 played a role in Cu(II)→Cu(I) reduction, and the intramolecular hydrogen bonds of the type of (NH···Cl) further stabilized the obtained Cu(I) complex in dioxane. The antimicrobial activity shows that all investigated compounds exhibit excellent activity compared to standard antibiotics. The antibacterial power of the PVC/Cd composite is significantly superior against the most resistant species to both disinfectants and antibiotics compared to its PVC/Cu analogue; nevertheless, the latter exhibited activity equal to an average halo diameter of 29 ± 0.33 mm against pathogenic E. coli ATCC 25,922, indicating excellent G (-) activity. Interestingly, the PVC/Cd composite exhibited excellent activity against pathogenic C. albicans RCMB 005003 (1) ATCC 10,231, while its PVC/Cu analogue was inactive. These materials may be used to reduce infection in wounds either as a composite film or coated barrier dressings, and in addition, the results should open a new direction in antimicrobial surface engineering within the biomedical field. Further challenges are the development of reusable and broad-range antimicrobial polymers. .
A new strategy for the determination of the antidiabetics alogliptin, saxagliptin and vildagliptin using all-solid state potentiometric sensors
BMC Chemistry ( IF 0 ) Pub Date : 2023-07-16 , DOI: 10.1186/s13065-023-00988-1
AbeerRashadDerar,NevenAhmed,EmadMohamedHussien
Herein, we report on the development of disposable screen printed carbon, nanostructure thin film Au/Pt and Pt/Pt all-solid state potentiometric sensors for some antidiabetic compounds called glibtins. The electrodes showed excellent calibration curves (1 × 10–5–1 × 10–2 M) for alogliptin, saxagliptin and vildagliptin. The electrodes were fully characterized with respect to potential stability, dynamic response time, detection limit, effect of pH and interference according to the IUPAC recommendation. The proposed method is rapid and can be applied for the determination of gliptins at low cost with satisfactory precision (RSD ≤ 1%) and accuracy.
Assessment of binding interaction to salmon sperm DNA of two antiviral agents and ecofriendly nanoparticles: comprehensive spectroscopic study
BMC Chemistry ( IF 0 ) Pub Date : 2023-04-19 , DOI: 10.1186/s13065-023-00952-z
AhmedFariedAbdelHakiem,AhmedMohsenKamalEl-Sagheir,MohammedEDraz,NiveenAMohamed,AhmedSafwatAboraia
The direct binding of antiviral agents; Daclatasvir and valacyclovir and green synthesized nanoparticles to salmon sperm DNA have been assessed in a comparative study. The nanoparticles were synthesized by the hydrothermal autoclave method and have been fully characterized. The interactive behavior and competitive binding of the analytes to DNA in addition to the thermodynamic properties were deeply investigated by the UV–visible spectroscopy. The binding constants were monitored in the physiological pH conditions to be 1.65 × 106, 4.92 × 105 and 3.12 × 105 for daclatasvir,valacyclovir and quantum dots, respectively. The significant changes in the spectral features of all analytes have proven intercalative binding. The competitive study has confirmed that, daclatasvir, valacyclovir, and the quantum dots have exhibited groove binding. All analytes have shown good entropy and enthalpy values indicating stable interactions. The electrostatic and non-electrostatic kinetic parameters have been determined through studying the binding interactions at different concentrations of KCl solutions. A molecular modelling study has been applied to demonstrate the binding interactions and their mechanisms. The obtained results were complementary and afforded new eras for the therapeutic applications.
Correction: Modeling and equilibrium studies on the recovery of praseodymium (III), dysprosium (III) and yttrium (III) using acidic cation exchange resin
BMC Chemistry ( IF 0 ) Pub Date : 2023-04-26 , DOI: 10.1186/s13065-023-00940-3
BAMasry,EMAbuElgoud,SERiz
Correction: BMC Chemistry (2022) 16:37 http://doi.org/10.1186/s13065-022-00830-0 Following publication of the original article [1], the author noticed the errors in Table 4 and in the reference list. These have been corrected with this erratum.In section, “Comparison study of REEs/Dowex 50WX8 with other reported materials”, the paragraph should read “Comparison of REEs/Dowex 50WX8 system under the used optimum conditions of batch technique with other commercially reported materials [32–53] and given in Table 4 shows the advantages and efficiency of Dowex 50WX8 adsorbent. The results of comparison in the term of maximum capacity (Q0) (30, 50, 60 mg/g for Pr, DY and Y), pH = 1, and contact time (15 min) and which were achieved in the current study indicate that Dowex 50WX8 is more efficient and affordable than other reported materials.Table 4 Comparison study of REEs/Dowex 50WX8 with other reported materialsFull size table 1. 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BMC Chemistry 16, 37 (2022).Download referencesAuthors and AffiliationsChemistry of Nuclear Fuel Department, Hot Laboratories Centre, Egyptian Atomic Energy Authority, Cairo, EgyptB. A. Masry, E. M. Abu Elgoud & S. E. RizAuthorsB. A. MasryView author publicationsYou can also search for this author in PubMed Google ScholarE. M. Abu ElgoudView author publicationsYou can also search for this author in PubMed Google ScholarS. E. RizView author publicationsYou can also search for this author in PubMed Google ScholarCorresponding authorCorrespondence to B. A. Masry.Publisher’s NoteSpringer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.The online version of the original article can be found at http://doi.org/10.1186/s13065-022-00830-0.Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data. Reprints and PermissionsCite this articleMasry, B., Abu Elgoud, E. & Riz, S. Correction: Modeling and equilibrium studies on the recovery of praseodymium (III), dysprosium (III) and yttrium (III) using acidic cation exchange resin. BMC Chemistry 17, 41 (2023). http://doi.org/10.1186/s13065-023-00940-3Download citationPublished: 26 April 2023DOI: http://doi.org/10.1186/s13065-023-00940-3Share this articleAnyone you share the following link with will be able to read this content:Get shareable linkSorry, a shareable link is not currently available for this article.Copy to clipboard Provided by the Springer Nature SharedIt content-sharing initiative
Cefoperazone rapidly and sensitive quantitative assessment via a validated RP-HPLC method for different dosage forms, in-use stability, and antimicrobial activities
BMC Chemistry ( IF 0 ) Pub Date : 2023-07-12 , DOI: 10.1186/s13065-023-00989-0
MostafaFAl-Hakkani,NourhanAhmed,AlaaAAbbas,MohammadHAHassan
Cefoperazone (Cfz) is a member of the third generation of parenteral cephalosporin antibiotics. It is used on a wide scale in prescribed antibiotic drugs as anti-infection, especially for Gram-negative and also against Gram-positive microorganisms. The current study aimed to find a rapid RP-HPLC method of Cfz analysis with high linearity, repeatability, sensitivity, selectivity, and inexpensive. In our developed method, there is no need to use special chemical reagents, a high percentage of organic solvent, a high flow rate, further guard column. The chromatographic system comprises an ODS column (150 mm × 4.6 mm × 5 μm). The mobile phase was prepared by mixing KH2PO4 solution: acetonitrile (80:20) with a flow rate of 1.0 mL/min at detection wavelength 230 nm, at room temperature using injection volume 20 μL. The method manifested a satisfied linearity regression R2 (0.9993) with a good repeatability range (0.34–0.92%) with LOD and LOQ; 4.04 μg/mL and 12.24 μg/mL respectively. The method proved its efficiency via system suitability achievement in the robustness and ruggedness conduction according to the validation guidelines. The shorter analysis time makes the method very valuable in quality control to quantify the commercial Cfz in pharmaceutical preparations. This improved HPLC method has been successfully applied for Cfz analysis for Peracef and Peractam vials in our routine finished and stability studies testing laboratories. Additionally, the detection limit of Cfz has been tested in our quality control lab to detect the smallest amount of traces that may be present after the cleaning process of the production machines for cephalosporins preparations. In a precedent for the first time, we were able to use the current analysis method to determine the minimum inhibitory concentration (MIC) and minimum bacteriostatic concentration (MBC). The conventional broth micro-dilution tube method was used to determine MIC at 250 µg/mL and MBC at 125 µg/mL of Cfz against the standard strain of Burkholderia cepacia (B. cepacia) ATCC 25416 as Gram-negative bacteria in vitro.
Design, synthesis, molecular docking and biological evaluation of new carbazole derivatives as anticancer, and antioxidant agents
BMC Chemistry ( IF 0 ) Pub Date : 2023-06-16 , DOI: 10.1186/s13065-023-00961-y
İrfanÇapan,MohammedHawash,NidalJaradat,YusufSert,RefikServi,İrfanKoca
The carbazole skeleton is an important structural motif occurring naturally or synthesized chemically and has antihistaminic, antioxidant, antitumor, antimicrobial, and anti-inflammatory activities. This study aimed to design and synthesize a novel series of carbazole derivatives and evaluate their antiproliferative and antioxidant activities. The synthesized compounds were characterized utilizing HRMS, 1H-, and 13CAPT-NMR, and assessed for their anticancer, antifibrotic, and antioxidant effects utilizing reference biomedical procedures. In addition, the AutoDock Vina application was used to perform in-silico docking computations. A series of carbazole derivatives were synthesized and characterized in the current study. Compounds 10 and 11 were found to have a stronger antiproliferative effect than compounds 2–5 against HepG2, HeLa, and MCF7 cancer cell lines with IC50 values of 7.68, 10.09, and 6.44 µM, respectively. Moreover, compound 9 showed potent antiproliferative activity against HeLa cancer cell lines with an IC50 value of 7.59 µM. However, except for compound 5, all of the synthesized compounds showed moderate antiproliferative activities against CaCo-2 with IC50 values in the range of 43.7–187.23 µM. All of these values were compared with the positive control anticancer drug 5-Fluorouracil (5-FU). In addition, compound 9 showed the most potent anti-fibrotic compound, and the cellular viability of LX-2 was found 57.96% at 1 µM concentration in comparison with the positive control 5-FU. Moreover, 4 and 9 compounds showed potent antioxidant activities with IC50 values of 1.05 ± 0.77 and 5.15 ± 1.01 µM, respectively. Most of the synthesized carbazole derivatives showed promising antiproliferative, antioxidant, and antifibrotic biological effects, and further in-vivo investigations are needed to approve or disapprove these results.
Determination of Clomipramine using eco-friendly solid-contact ionophore-doped potentiometric sensor
BMC Chemistry ( IF 0 ) Pub Date : 2023-03-25 , DOI: 10.1186/s13065-023-00938-x
AdelMMichael,AmrMMahmoud,NesmaMFahmy
Clomipramine is a tricyclic antidepressant acting as a serotonin reuptake inhibitor. Its maximum plasma concentration (Cmax) is 13–310 ng/mL, the therapeutic range is 220–500 ng/mL and its toxic effect appears in doses above 900 ng/mL. The fabrication of eco-friendly solid-contact ion-selective electrodes to evaluate the concentration of Clomipramine in different matrices based on disposable screen-printed carbon electrode. Disposable screen-printed carbon electrode was utilized as a substrate to fabricate the proposed sensors. The sensors were optimized to determine Clomipramine using calix[4]arene as an ionophore into PVC polymeric membrane to enhance selectivity towards the target analyte. The solid-contact sensor potential stability was improved by the incorporation of graphene nanoparticles transducer layer. The sensors were assessed as per the IUPAC recommendations. The linearity range was 1 × 10− 2 to 1 × 10− 5.3 M. The sensors were successfully applied to determine CLM in the pharmaceutical formulation. Furthermore, the ion selective electrodes were applied for Clompiramine assay in spiked plasma for the purpose of Point-of-Care testing to be a diagnostic tool for therapeutic monitoring of the cited central nervous system agent. The findings were statistically compared to the reported method showing no statistically significant difference. This work was concerned with developing a green analytical method for the determination of Clomipramine. The proposed SC-ISE was mixed with graphene nanocomposite transducer interlayer. The graphene layer succeeded in preventing the formation of an aqueous layer so resulted in a stable, reproducible standard potential besides the rapid response time.
Development and validation of an eco-friendly HPLC–UV method for determination of atorvastatin and vitamin D3 in pure form and pharmaceutical formulation
BMC Chemistry ( IF 0 ) Pub Date : 2023-06-20 , DOI: 10.1186/s13065-023-00975-6
KhaledMaged,MagdaMEl-Henawee,SoadSAbdEl-Hay
Statin-associated muscle symptoms are considered as obvious adverse effects of prolonged statin therapy such as myopathy, myalgia, and rhabdomyolysis. These side effects are associated with vitamin D3 deficiency and can be adjusted by amendment of serum vitamin D3 level. Green chemistry aims to decrease the harmful effects of analytical procedures. Here we have developed a green and eco-friendly HPLC method for the determination of atorvastatin calcium and vitamin D3. The two drugs were separated in less than 10 min on Symmetry column C18 (100 × 4.6 mm, 3.5 µm) using a mixture consisting of 0.1% ortho-phosphoric acid (OPA) (pH = 2.16) and ethanol as the mobile phase in gradient manner. We have used Green Analytical Procedure Index (GAPI) tools and the Analytical GREEnness Metric Approach (AGREE) for assessment of the greenness of our proposed method. The method proved linearity over concentration ranges of (5–40) and (1–8) µg/ml with low limit of detection of 0.475 and 0.041 µg/ml for atorvastatin calcium and vitamin D3 respectively. The method was successfully validated in accordance with ICH instructions and utilized for determination of the drugs of interest either in pure form or in their pharmaceuticals.
Earth-friendly micellar UPLC technique for determination of four hypoglycemic drugs in different pharmaceutical dosage forms and spiked human plasma
BMC Chemistry ( IF 0 ) Pub Date : 2023-07-12 , DOI: 10.1186/s13065-023-00983-6
ManalSElmasry,WafaaSHassan,HananAMerey,IsraaMNour
A novel, sensitive, and green micellar UPLC method was proposed and validated for the simultaneous determination of four hypoglycemic agents used in type II diabetes mellitus treatment namely, pioglitazone, alogliptin, glimepiride, and vildagliptin. The developed UPLC method was successfully applied for quantitative analysis of these drugs in bulk, in pharmaceutical formulations, and in spiked human plasma. Chromatographic separation was carried out on a Kinetex® 1.7 μm XB-C18 100 Å (50 × 2.1 mm) column, using a degassed and filtered mixture of (0.1 M SDS- 0.3% triethyl amine- 0.1% phosphoric acid (pH 6)) and n-propanol (85:15 v/v), at a flow rate of 0.2 mL/min. The experimental conditions of the suggested method were well investigated and optimized. The newly developed micellar UPLC method is capable of determining different dosage forms at the same time with the same solvents, saving time and effort. The method was found to be efficiently applicable in spiked human plasma and could be extended to study the pharmacokinetics of the cited drugs in real human plasma samples. The greenness of the developed method was evaluated by applying the Eco-scale scoring tool, which verified the excellent greenness of the analytical method.
Exploiting the power of UPLC in separation and simultaneous determination of pholcodine, guaiacol along with three specified guaiacol impurities
BMC Chemistry ( IF 0 ) Pub Date : 2023-04-13 , DOI: 10.1186/s13065-023-00949-8
HagerMMohamed,HalaEZaazaa,MAbdelkawy,MahmoudATantawy
Pholcodine and guaiacol are widely used together in pharmaceutical syrups for cough treatment. On the other hand, the Ultra Performance Liquid Chromatographic technique is characterized by having the power of increasing chromatographic efficiency and decreasing run time compared to the traditional High Performance Liquid Chromatographic one. In this work, this power was exploited for the simultaneous determination of pholcodine, guaiacol along with three guaiacol impurities, namely; guaiacol impurity A, guaiacol impurity B, and guaiacol impurity E. Good separation was achieved by employing Agilent Zorbax C8 column (50 × 2.1 mm) as the stationary phase, and acetonitrile: phosphate buffer pH 3.5 (40: 60, by volume) as a mobile phase. The proposed method was validated as per International Council for Harmonisation guidelines. Linear relationships, at ranges of 50–1000 µg mL−1 for pholcodine and 5–100 µg mL−1 for guaiacol and the three related impurities, were established. Finally, the proposed method was applied for pholcodine and guaiacol determination in Coughpent® syrup and compared favorably to the reported one.
Green adherent degradation kinetics study of Nirmatrelvir, an oral anti-COVID-19: characterization of degradation products using LC–MS with insilico toxicity profile
BMC Chemistry ( IF 0 ) Pub Date : 2023-03-17 , DOI: 10.1186/s13065-023-00928-z
SaraIAboras,HadirMMaher
The SARS-CoV-2 virus sets up a global catastrophe, and countries all around the world made significant efforts to halt the spread. Nirmatrelvir (NMV) was lately approved by the FDA as a safe and well-tolerated oral direct-acting antiviral medication for SARS-CoV-2 virus infection. Therefore, a fast completely validated stability indicating method was established-for the first time- for NMV determination. The study used NaOH, HCl, neutral, H2O2, and sunlight to test NMV stability under various stress conditions followed by kinetics degradation investigation and derivation of Arrhenius plot. The analysis was performed using Agilent Zorbax Eclipse-C18 column (5 µm, 4.6 × 250 mm) with a mobile phase consisting of acetonitrile: 50 mM ammonium acetate, pH = 5 (50:50, v/v, respectively) at a flow rate of 1.0 mL/min with 5 min run time. Diode array detector (DAD) was set at 225 nm to quantify NMV at the concentration range of 5–500 µg/mL with LOD and LOQ of 0.6 and 2 µg/mL, respectively. Method’s greenness was assessed using different metrics including Analytical Eco-Scale, Greenness Assessment Procedure Index, GAPI, and Analytical Greenness, AGREE. A thorough study of stress stability revealed that NMV was more susceptible to alkaline hydrolysis compared with acid hydrolysis. In contrast, it was found that NMV remained stable when subjected to oxidative, neutral, and sun-induced degradation conditions. Moreover, acid and alkali-induced hydrolysis were found to follow pseudo first order kinetics. Consequently, the half lifetime of the studied degradation conditions at room temperature were calculated using the Arrhenius plot. The mechanism of the degradation pathways under stress circumstances was proposed using LC–MS-UV. Toxicities of the proposed degradation products were assessed using ProTox-II, along with the parent medication NMV, and were shown to be hardly hazardous.
Green analytical chemistry and experimental design: a combined approach for the analysis of zonisamide
BMC Chemistry ( IF 0 ) Pub Date : 2023-04-17 , DOI: 10.1186/s13065-023-00942-1
SohaGElsheikh,AbeerMEHassan,YasminMFayez,SallySEl-Mosallamy
Green analytical chemistry principles, as well as experimental design, are a combined approach adopted to develop sensitive reproducible stability indicating HPLC method for Zonisamide (ZNS) determination. The optimal conditions for three chromatographic parameters were determined using a central composite design of the response surface. Kromasil C18 column (150 mm × 4.6 mm, 5 µm) was utilized with ethanol, H2O (30:70 v/v) as a mobile phase at a flow rate of 1 mL/min at 35 °C. Good reproducibility and high sensitivity were achieved along (0.5–10 µg/mL) concentration range. In contrast, the TLC-densitometric method was performed on aluminum plates precoated with silica gel 60F254 as a stationary phase and chloroform: methanol: acetic acid (8:1.5:0.5 by volume) as a developing system. Reproducible results were obtained in the range of (2–10 μg/band). The chromatograms of HPLC and TLC were scanned at 280 nm and 240 nm, respectively. The suggested methods have been validated following ICH guidelines, and no statistically significant differences were detected between the results of the current study and the official USP method. It was also found that using experimental design implements the green concept by reducing the environmental impact. Finally, Eco-Scale, GAPI and AGREE were used to assess the environmental impacts of the suggested methods.
Indole-based FLT3 inhibitors and related scaffolds as potential therapeutic agents for acute myeloid leukemia
BMC Chemistry ( IF 0 ) Pub Date : 2023-07-12 , DOI: 10.1186/s13065-023-00981-8
HendAAEzelarab,TahaFSAli,SamarHAbbas,HebaAHassan,EmanAMBeshr
Fms-like tyrosine kinase 3 (FLT3) mutation mechanisms are among the most common genetic abnormalities detected in about 30% of acute myeloid leukemia (AML) patients. These mutations are accompanied by poor clinical response, although all these progressions in identifying and interpreting biological AML bio-targets. Several small structured FLT3 inhibitors have been ameliorated to struggle against AML. Despite all these developments regarding these inhibitors, the Overall survival rate is about five years or more in less than one-third of diagnosed AML patients. Midostaurin was the first FDA-approved FLT3 inhibitor in 2017 in the United States and Europe for AML remedy. Next, Gilteritinib was an FDA-approved FLT3 inhibitor in 2018 and in the next year, Quizartinib was approved an as FLT3 inhibitor in Japan. Interestingly, indole-based motifs had risen as advantaged scaffolds with unusual multiple kinase inhibitory activity. This review summarises indole-based FLT3 inhibitors and related scaffolds, including FDA-approved drugs, clinical candidates, and other bioactive compounds. Furthermore, their chemotypes, mechanism of action, and interaction mode over both wild and mutated FLT3 target proteins had been judgmentally discussed. Therefore, this review could offer inspiring future perspectives into the finding of new FLT3-related AML therapies.
Quality monitoring of Shenmai injection by HPLC pharmacodynamic fingerprinting
BMC Chemistry ( IF 0 ) Pub Date : 2023-03-25 , DOI: 10.1186/s13065-023-00920-7
GengYang,ShuaiLi,XiaoyiSun,YuanyuanLv,HongxiaHuang
A probable problem of disconnection between chemical fingerprints and drug effects for TCMs would be contrary to the original intention of fingerprint research, and limits the development and application of fingerprints. In this study, Shenmai injection, as a treatment dosage form of coronary heart disease, shock, and viral myocarditis clinically, was applied as the research object. The fingerprint of Shenmai injection was constructed, and the pharmacodynamic test of antioxidant effect was carried out to obtain quantitative characteristics and pharmacodynamic data. On this basis, a monitoring model based on the HPLC pharmacodynamic fingerprint was established to evaluate the quality of Shenmai injections from different batches and different manufacturers. Results showed that the optimized HPLC method had good repeatability, precision, and stability. A total of 28 characteristic peaks were identified to provide more chemical information. Furthermore, 13 ginsenosides and notoginsenoside have been selected as characteristic components of LC/MS fingerprint method. 8 peaks closely related to antioxidant properties by multiple linear regression method, which were identified as Rg1, Re, Rf, Rb1, and some other ginsenosides using MS analysis. The monitoring model based on HPLC pharmacodynamic fingerprint could successfully identify quality differences for Shenmai injections. Based on the case study of Shenmai injection, the novel and practical fingerprint analytical strategy could be further applied to monitor or predict the quality of TCMs.
QSAR and molecular docking studies of isatin and indole derivatives as SARS 3CLpro inhibitors
BMC Chemistry ( IF 0 ) Pub Date : 2023-04-07 , DOI: 10.1186/s13065-023-00947-w
NioushaSoleymani,ShahinAhmadi,FereshtehShiri,AliAlmasirad
The 3C-like protease (3CLpro), known as the main protease of SARS-COV, plays a vital role in the viral replication cycle and is a critical target for the development of SARS inhibitor. Comparative sequence analysis has shown that the 3CLpro of two coronaviruses, SARS-CoV-2 and SARS-CoV, show high structural similarity, and several common features are shared among the substrates of 3CLpro in different coronaviruses. The goal of this study is the development of validated QSAR models by CORAL software and Monte Carlo optimization to predict the inhibitory activity of 81 isatin and indole-based compounds against SARS CoV 3CLpro. The models were built using a newer objective function optimization of this software, known as the index of ideality correlation (IIC), which provides favorable results. The entire set of molecules was randomly divided into four sets including: active training, passive training, calibration and validation sets. The optimal descriptors were selected from the hybrid model by combining SMILES and hydrogen suppressed graph (HSG) based on the objective function. According to the model interpretation results, eight synthesized compounds were extracted and introduced from the ChEMBL database as good SARS CoV 3CLpro inhibitor. Also, the activity of the introduced molecules further was supported by docking studies using 3CLpro of both SARS-COV-1 and SARS-COV-2. Based on the results of ADMET and OPE study, compounds CHEMBL4458417 and CHEMBL4565907 both containing an indole scaffold with the positive values of drug-likeness and the highest drug-score can be introduced as selected leads.
Study of novel bidentate heterocyclic amine-based metal complexes and their biological activities: cytotoxicity and antimicrobial activity evaluation
BMC Chemistry ( IF 0 ) Pub Date : 2023-07-15 , DOI: 10.1186/s13065-023-00996-1
HebaMFahmy,FatmaMAbdel-Rahman,AnwarAEl-Sayed,AhmedAEl-Sherif
Metallic antitumor drugs with heterocyclic ligands, such as novel AMI (amino methyl imidazole) complexes [Pd(AMI)Cl2](1), [Cu(AMI)L1](2), and [Cu(AMI)L2·2H2O](3) where L1 = oxalate and L2 = malonate, were synthesized and characterized. Assessments included elemental analyses, mass spectrometry, Fourier transform-infrared spectroscopy, ultraviolet–visible spectroscopy, and thermal analysis. The cytotoxicity of AMI complexes compared to cisplatin was assessed using MTT (3-[4,5-dimethylthiazol-2-yl] 2,5diphenyl tetrazolium bromide) assay with breast (MCF-7) and cervical (HeLa) cancer cell lines. After treating these cells with the AMI complexes' IC50 values for 48 h, malondialdehyde levels and catalase activity were used to assess oxidative stress, antioxidant activity was evaluated with DPPH radical scavenging method, comet assays assessed DNA damage, and DNA fragmentation was evaluated using the gel electrophoresis. In vitro, antimicrobial activity was assessed using a disc diffusion method. The anticancer activity results showed that IC50 (half-maximal inhibitory concentration) values of complex one, two, and three against MCF-7 and HeLa cancer cells are 0.156 ± 0.0006, 0.125 ± 0.001, 0.277 ± 0.002 μM respectively for MCF-7 cells and 0.222 ± 0.0005, 0.126 ± 0.0009, 0.152 ± 0.001 μM respectively for HeLa cells. Complex two demonstrated strong anticancer activity against MCF-7 and Hela cells. The study of oxidative stress parameters revealed that Malondialdehyde levels increased in cancer cell lines treated with complexes compared to untreated cells. Catalase activity decreased in cells treated with palladium chelate. The DPPH radical scavenging assay results identified that complex one was a more potent antioxidant in MCF-7 and Hela cells than other complexes with SC50 values of 227.5 ± 0.28 and 361 ± 1.2 μL/mL, respectively. The comet assay results showed that complex two caused significant DNA damage in MCF-7 and HeLa cancer cells treated. Antimicrobial assays identified complex three as the most effective. Copper complexes give better antifungal activity against A. flavus than the palladium complex. We conclude that complex two is the most active in both cell types and might be assessed as a clinically useful drug for breast cancer treatment. The significance of the current study is the synthesis of antitumor drugs containing heterocyclic ligands, such as novel AMI complexes, and the study of their biological activities.
The simultaneous measurement of quaternary mixture in over-the-counter cold medications using sequential spectrophotometric resolution approach enhanced with in-lab sample enrichment
BMC Chemistry ( IF 0 ) Pub Date : 2023-03-22 , DOI: 10.1186/s13065-023-00931-4
KhadigaMKelani,MohamedSEmara,AhmedWMadkour,HanyABatakoushy,RehabMTony
A sequential spectrophotometric resolution technique (SSRT) was developed in this study without the use of systematic separation procedures to determine drug of a quaternary combination; caffeine (CAF), pseudoephedrine (PSE), doxylamine succinate (DOX), and paracetamol (PAR). Their presence in a tablet with a gap ratio of 3:3:1:150, respectively, and their overlapping spectra with low absorptivities make their resolution and determination impossible without prior separation. successive ratio subtraction technique (SRST) and constant multiplication method were used to solve these problems. Furthermore, an in-lab sample enrichment technique was applied to increase minor components concentration and consequently their absorbanses (CAF, PSE, and DOX). The D0 absorption spectra were generated by successive ratios followed by subtraction and multiplication of the constants. The maximum absorbances of the drugs tested, namely (CAF, PSE, DOX and PAR) were measured at wavelengths of 272.0, 257.0, 260.0, and 248.0 nm, respectively. The limits of detection (LOD) and limits of quantification (LOQ) were 0.021, 0.124, 0.186, 0.137 and 0.070, 0.414, 0.621, 0.456 (µg/mL), respectively. The linearitiy ranges (µg/mL) were 1.0–22.0, 1.0–24.0, 10.0–90.0 and 1.0–15.0 for CAF, PSE, DOX, and PAR, respectively. The International Conference on Harmonization (ICH) guidelines were applied for method validation, and the results obtained were within the limited parameters. The finding results were compared to official and/or published analytical methods to determine the procedure's reliability. It was noted that there was no actual difference in accuracy and precision between both meyhods. The proposed technique is sensitive, selective and economic;so it can be applied to the simultaneous analysis of these drugs in their commercial tablets and/or in quality-control laboratories.
Synthesis, α-Glucosidase inhibitory activity and docking studies of Novel Ethyl 1,2,3-triazol-4-ylmethylthio-5,6-diphenylpyridazine-4-carboxylate derivatives
BMC Chemistry ( IF 0 ) Pub Date : 2023-06-26 , DOI: 10.1186/s13065-023-00973-8
LoghmanFiroozpour,SetarehMoghimi,SomayehSalarinejad,MahsaToolabi,MahdiRafsanjani,RoyaPakrad,FarzanehSalmani,SeyedMohammadShokrolahi,SeyedEsmailSadatEbrahimi,SaeedKarima,AlirezaForoumadi
In this work, a novel series of pyridazine-triazole hybrid molecules were prepared and evaluated as inhibitors of rat intestinal α-glucosidase enzyme. Amongst all newly synthesized compounds, 10k showed good inhibition in the series with IC50 value of 1.7 µM which is 100 folds stronger than positive control, acarbose. The cytotoxicity revealed that this compound is not toxic against normal cell line, HDF. The docking studies showed that triazole ring plays an important role in the binding interactions with the active site. The insertion of compound 10k into the active pocket of α-glucosidase and formation of hydrogen bonds with Leu677 was observed from docking studies. The kinetic studies revealed that this compound has uncompetitive mode of inhibition against α-glucosidase enzyme.
Synthesis and adsorption performance of functionalized chitosan and carboxyethylsilanetriol hybrids
BMC Chemistry ( IF 0 ) Pub Date : 2023-04-07 , DOI: 10.1186/s13065-023-00943-0
AhmedSalama,MohamedEl-Sakhawy
A novel adsorbent from cationic chitosan derivative and anionic silica precursor was fabricated to remove methylene blue (MB). The hybrid material was prepared from N-guanidinium chitosan acetate (GChi) and carboxyethylsilanetriol sodium salt by a simple ionic interaction followed by sol–gel approach. Multiple characterization methods were used to analyze the morphology and the structure of the well-prepared functionalized material. Batch experiments were conducted to optimize the various operational parameters. The Langmuir isotherm was used to fit the data, and it predicted monolayer adsorption with a maximum capacity of 334 mg g−1. A pseudo-second-order equation fit the adsorption process well. Chitosan/silica hybrids containing carboxylic groups are efficient and cost-effective adsorbents for cationic dyes adsorption from aqueous solutions.
Synthesis and drag reduction properties of a hydrophobically associative polymer containing ultra-long side chains
BMC Chemistry ( IF 0 ) Pub Date : 2023-06-05 , DOI: 10.1186/s13065-023-00968-5
XianwuJing,YouquanLiu,WanweiZhao,JunhongPu
Different from common hydrophobic associative polymers, a new hydrophobic associative polyacrylamide (HAPAM) with ultra-long side chains was synthesized and aimed to be used as drag reducer in this work. Firstly, a water-soluble hydrophobic monomer (named AT114) was obtained by alcoholysis reaction with acryloyl chloride and triton 114, then the drag reducer was obtained by radical copolymerization of AM, AMPS and AT114. The structures of AT114 and drag reducer were characterized by IR and NMR. Slick water was obtained by dissolving a small amount drag reducer in water. Although the viscosity of slick water varied greatly in fresh water and brine, the drag reduction rate always remained at a high level when flowing in pipelines. When the concentration of the drag reducer was 0.03% in fresh water, drag reduction rate can be up to 76.7%, while in high concentration brine, still as high as 76.2%. It shows that salt has no obvious negative impact on the drag reduction rate. That is also to say, in the case of low viscosity, the viscosity change has no obvious impact on drag reduction rate. From the Cryo-TEM observation, it can be concluded that the drag reducer forms sparse network structures in water, which is the direct reason for drag reducing effect. This finding provides knowledge regarding the development of new drag reducers.
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