Understanding Acute Hemolytic Anemia Severity Through Computational Analysis of G6PDChatham Variant: Designing a New Activator as a Potential Drug DOI Open Access
Maysaa Alakbaree, Mustapha Suleiman, Abbas Hashim Abdulsalam

и другие.

Malaysian Journal of Fundamental and Applied Sciences, Год журнала: 2024, Номер 20(6), С. 1440 - 1459

Опубликована: Дек. 16, 2024

Glucose-6-phosphate dehydrogenase deficiency (G6PDD) is a major enzymatic disease affecting human red blood cells (RBCs), causing hemolytic anemia due to the diminish of nicotinamide adenine dinucleotide phosphate hydrogen (NADPH) synthesis and altered redox balance within erythrocytes. This study sought correct defect in G6PDChatham (Ala355Thr) caused by loss interactions (hydrogen bonds salt bridges) docking AG1 molecule at dimer interface, thus restoring these lost interactions. The enzyme conformation was then analyzed before after binding using molecular dynamics simulation (MDS). reasons behind severity acute (AHA) were explained several parameters, such as root-mean-square deviation (RMSD), fluctuation (RMSF), bonds, bridges, radius gyration (Rg), solvent accessible surface area (SASA), covariance matrix analysis. Structural alterations G6PDChatham, including absence key region variant structure, can significantly impact protein stability function, subsequently contributing severity. Upon binding, missing resorted structural variant. restoration improves restores G6PD function. To develop new activators, analogues (SY7, SY8, SY9, SY10) rationally developed substituting linker structure with other functional groups Avogadro software. These compounds successfully synthesized docked where best affinity ranged between -8.0 -9.1 kcal/mol. promising activator, predicted be easily metabolized excreted, making it less likely cause toxicity. Its high drug score, drug-likeness, favorable safety profile make strong candidate for cellular testing. toxicity risk assessment supported overall increasing confidence finding additional small-molecule activators G6PDD disorder. Amidst effective treatments, discovery hopes improve lives those AHA assisting development appropriate pharmaceuticals G6PDD.

Язык: Английский

Novel Aminocoumarin‐Based Schiff Bases: High Antifungal Activity in Agriculture DOI
Xin Zhang, Ming Gao, Yajie Dong

и другие.

Chemistry & Biodiversity, Год журнала: 2024, Номер 21(12)

Опубликована: Авг. 22, 2024

Abstract Structural modification is an effective way to improve the antifungal activity of natural products and has been widely used in development novel fungicides. In this work, a series aminocoumarin‐based Schiff bases were synthesized characterized by 1 H‐NMR, 13 C NMR HR‐MS spectra. The vitro inhibition all compounds was tested against four phytopathogenic fungi ( Alternaria solani , Fusarium oxysporum Botrytis cinerea alternata ) using mycelial growth rate method. results showed that most target exhibited significant activities. particular, 5b 5c 5d 5h 5n 7c 7n 7p more than commercially available fungicides, chlorothalonil azoxystrobin. structure‐activity relationship revealed electron‐withdrawing groups with electronegativity introduced at C‐3 position improving inhibitory halogenated benzaldehydes would be necessary preparation bases. compound (EC 50 =8.73 μg/mL) =26.25 much better positive controls (chlorothalonil azoxystrobin). Therefore, could serve as promising lead for broad‐spectrum which useful applications agriculture.

Язык: Английский

Процитировано

1
Synthesis, Structural, Spectroscopic Characterization, DFT, Antimicrobial, ADME, Molecular Docking, NLO, Local reactivity descriptors, and NBO Study of (E)-1-(benzo[d][1,3]dioxol-5-yl)-3-(4-isopropylphenyl)prop-2-en-1-one DOI

Dr.Nutan V. Sadgir,

Neeraj Misra, Vishnu A. Adole

и другие.

Опубликована: Янв. 1, 2024

Язык: Английский

Процитировано

0
Hyperbranched Solid Polymer Electrolyte Based on Polyzwitterions and Polyimide for Lithium-Ion Batteries DOI

Wensong Han,

Zhuo Han,

Hengwei Chang

и другие.

ACS Applied Polymer Materials, Год журнала: 2024, Номер 6(17), С. 10263 - 10273

Опубликована: Авг. 21, 2024

Compared with traditional liquid electrolytes, solid polymer electrolytes have good formability, lightweight, and safety; especially, poly(ethylene oxide) (PEO)-based strong dissociation capability alkali salts. However, linear PEO-based polymers are easy to crystallize. The crystal domains of the will greatly hinder transportation ions. In this study, A2 B3 monomers were first synthesized by click chemistry. Then, a series hyperbranched polyelectrolytes (HBPEs) esterification using an + monomer. Finally, certain amount HBPEs was mixed poly(amic acid) solution prepare HBPE composite membranes. It is found that PI-HBPE30-G3 membrane has superior thermal stability, mechanical properties, high ionic conductivity at 80 °C. Moreover, exhibits electrochemical performance. fabricated LiFePO4|PI-HBPE30-G3|Li cell shows excellent cycling discharge capacity maintained 137 mA h g–1 0.2C after 200 cycles, Coulombic efficiency virtually invariant above 99% room temperature. This paper highlights electrolyte can be used in next-generation safe power devices.

Язык: Английский

Процитировано

0
Expeditious Synthesis, Characterization, and Antimicrobial Assessment of Thiazole Derivatives DOI

Shantaben K. Kangad,

Sachin M. Sitapara,

V. N. Patolia

и другие.

Russian Journal of Bioorganic Chemistry, Год журнала: 2024, Номер 50(6), С. 2182 - 2190

Опубликована: Дек. 1, 2024

Язык: Английский

Процитировано

0
Understanding Acute Hemolytic Anemia Severity Through Computational Analysis of G6PDChatham Variant: Designing a New Activator as a Potential Drug DOI Open Access
Maysaa Alakbaree, Mustapha Suleiman, Abbas Hashim Abdulsalam

и другие.

Malaysian Journal of Fundamental and Applied Sciences, Год журнала: 2024, Номер 20(6), С. 1440 - 1459

Опубликована: Дек. 16, 2024

Glucose-6-phosphate dehydrogenase deficiency (G6PDD) is a major enzymatic disease affecting human red blood cells (RBCs), causing hemolytic anemia due to the diminish of nicotinamide adenine dinucleotide phosphate hydrogen (NADPH) synthesis and altered redox balance within erythrocytes. This study sought correct defect in G6PDChatham (Ala355Thr) caused by loss interactions (hydrogen bonds salt bridges) docking AG1 molecule at dimer interface, thus restoring these lost interactions. The enzyme conformation was then analyzed before after binding using molecular dynamics simulation (MDS). reasons behind severity acute (AHA) were explained several parameters, such as root-mean-square deviation (RMSD), fluctuation (RMSF), bonds, bridges, radius gyration (Rg), solvent accessible surface area (SASA), covariance matrix analysis. Structural alterations G6PDChatham, including absence key region variant structure, can significantly impact protein stability function, subsequently contributing severity. Upon binding, missing resorted structural variant. restoration improves restores G6PD function. To develop new activators, analogues (SY7, SY8, SY9, SY10) rationally developed substituting linker structure with other functional groups Avogadro software. These compounds successfully synthesized docked where best affinity ranged between -8.0 -9.1 kcal/mol. promising activator, predicted be easily metabolized excreted, making it less likely cause toxicity. Its high drug score, drug-likeness, favorable safety profile make strong candidate for cellular testing. toxicity risk assessment supported overall increasing confidence finding additional small-molecule activators G6PDD disorder. Amidst effective treatments, discovery hopes improve lives those AHA assisting development appropriate pharmaceuticals G6PDD.

Язык: Английский

Процитировано

0