Highly sensitive spectrofluorimetric analysis and Molecular Docking using benzocoumarin hydrazide derivative doped in sol-gel matrix as optical sensor

El-Sayed, B. A.; Ibrahem, Ibrahem A.; Attia, M. S.; Shaaban, S. M.; Elsenety, Mohamed M.

doi:10.1016/j.snb.2016.04.024

Cited by 10 publications

(4 citation statements)

References 19 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Molecular docking was performed to study the binding modes between small molecules and protein (Elsayed, Ibrahem, Attia, Shaaban, & Elsenety, 2016), and it helps to predict the binding interactions of TYR-POMs (PMo 12 , PMo 11 Co, and PMo 11 Zn) complex. The three-dimensional structure of the POMs was generated via using the builder tool in the MOE (Molecular Operating Environment).…”

Section: Molecular Docking Studymentioning

confidence: 99%

Biological evaluation of Keggin‐type polyoxometalates on tyrosinase: Kinetics and molecular modeling

et al. 2020

View full text Add to dashboard Cite

Abnormal overexpression of tyrosinase activity can lead to the production of hyperpigmentation in human skin and enzymatic browning in fruits and vegetables. Herein, the inhibition and mechanism of the H3PMo12O40 and two transition metal‐substituted Keggin‐type polyoxometalates (Na7PMo11CoO40 and Na7PMo11ZnO40) on tyrosinase were studied by kinetics and molecular modeling. Kinetic studies indicated that all compounds had more potent inhibitory activities than standard arbutin, and H3PMo12O40 (IC50 = 0.443 ± 0.006 mm) is ~15‐fold stronger inhibition than arbutin. Additionally, all compounds inhibited tyrosinase in a reversible competitive manner. Intriguingly, molecular modeling elucidated that three compounds competitively bind to tyrosinase mainly through more interactions with Cu2+ ions and the amino acid residue capable of forming cation‐π and hydrogen bonding, forming a reversible non‐covalent complex. Molecular simulation study correlated well with the biological activity of three compounds in vitro. This work provided new insights into design and synthesis of polyoxometalates as tyrosinase inhibitors in the field of medicine, cosmetic, and food.

show abstract

Section: Molecular Docking Studymentioning

confidence: 99%

Biological evaluation of Keggin‐type polyoxometalates on tyrosinase: Kinetics and molecular modeling

et al. 2020

View full text Add to dashboard Cite

show abstract

“…Density functional theory (DFT) is a computational modeling technique for studying the electrical, optical, molecular, and structural properties of compounds. [ 31–36 ] Figure a–d provides an overview of the molecular orbitals for the excited state (lowest unoccupied molecular orbital (LUMO) + 1 (a); and LUMO (b)) and ground state (highest occupied molecular orbital [HOMO] (c); HOMO‐1 (d)) of the optimized geometrical structure of the DN‐F10 organic dye, as a result of computational calculation using DFT. The chemical structure of the organic DN‐F10 dye (D–π–A) contains three‐terminal chains around triphenylamine, as shown in Figure S1, Supporting Information.…”

Section: Introductionmentioning

confidence: 99%

“…Density functional theory (DFT) is a computational modeling technique for studying the electrical, optical, molecular, and structural properties of compounds. [31][32][33][34][35][36] The theoretical calculation shows that the conjugated system of triphenylamine has a remarkably high electron density at the HOMO level, which acts as an electron donor. In contrast, two-terminal aliphatic chains present low electron density at the HOMO or LUMO level.…”

Section: Introductionmentioning

confidence: 99%

Passivation Engineering Using Ultrahydrophobic Donor–π–Acceptor Organic Dye with Machine Learning Insights for Efficient and Stable Perovskite Solar Cells

2023

Self Cite

View full text Add to dashboard Cite

To prevent the degradation of perovskite solar cells (PSCs) and optimize the solar energy conversion process, a donor–π–acceptor (D–π–A) organic blue dye as a passivation layer and as a hole‐transporting layer is introduced. The terminal chains of D–π–A dye confer the ultrahydrophobic character (contact angle > 100°) of the interface layer, protecting the perovskite from ambient moisture while mitigating ionic diffusion in the device. The dye interlayer primarily improves the perovskite by reducing grain boundary defects. The perovskite/D–π–A architecture enhances the interfacial hole extraction, suppressing nonradiative carrier recombination and enabling power conversion efficiency (PCE) reaching 20.90%, outperforming by 2.05% the PCE of control cells. Unsealed PSCs retain 84% and 62% of their efficiency after photovoltaic operation for 1000 and 3000 h, respectively. Statistical correlation of bivariant and multivariant analyses of photovoltaic parameters is performed and Pearson's correlation identifies underlying patterns in experimental data collections. Machine learning (ML) of regression algorithms is used to predict the minimum errors and the coefficient of determination, which confirm the analysis quality. The linear regression ML model suggests the importance of photovoltaic parameters (Rs > Vmpp > Jsc > Voc > fill factor > Jmpp > Rsh) toward higher PCE. An efficient online prediction model is also developed to support the estimation of PCEs with high accuracy.

show abstract

“…Our findings could replace higher expensive pH instruments using handheld pH detection, and an intelligent smartphone system for everyone, even the chef in the kitchen, without the need for additional costly and timeconsuming experimental work.The pH value of different solutions is a particularly important point to determine the optimized conditions and quality control for industrial, biological, chemical, and environmental science either outdoor or indoor applications 1,2 . Hydrogen ions concentration [H + ] denoted to pH scales from 0 to 14, and the most methods counted for detection are complicated, expensive, and time-consuming as microelectrodes 3 , acid-based indicator 4 , potentiometric titration 1 , colorimetric and fluorescence probes application [5][6][7][8][9][10] . Currently, potentiometric measurements are the most technique used in pH detection.…”

mentioning

confidence: 99%

Facile and highly precise pH-value estimation using common pH paper based on machine learning techniques and supported mobile devices

Elsenety

Mohamed

Sultan

et al. 2022

Sci Rep

Self Cite

View full text Add to dashboard Cite

Numerous scientific, health care, and industrial applications are showing increasing interest in developing optical pH sensors with low-cost, high precision that cover a wide pH range. Although serious efforts, the development of high accuracy and cost-effectiveness, remains challenging. In this perspective, we present the implementation of the machine learning technique on the common pH paper for precise pH-value estimation. Further, we develop a simple, flexible, and free precise mobile application based on a machine learning algorithm to predict the accurate pH value of a solution using an available commercial pH paper. The common light conditions were studied under different light intensities of 350, 200, and 20 Lux. The models were trained using 2689 experimental values without a special instrument control. The pH range of 1: 14 is covered by an interval of ~ 0.1 pH value. The results show a significant relationship between pH values and both the red color and green color, in contrast to the poor correlation by the blue color. The K Neighbors Regressor model improves linearity and shows a significant coefficient of determination of 0.995 combined with the lowest errors. The free, publicly accessible online and mobile application was developed and enables the highly precise estimation of the pH value as a function of the RGB color code of typical pH paper. Our findings could replace higher expensive pH instruments using handheld pH detection, and an intelligent smartphone system for everyone, even the chef in the kitchen, without the need for additional costly and time-consuming experimental work.

show abstract

Highly sensitive spectrofluorimetric analysis and Molecular Docking using benzocoumarin hydrazide derivative doped in sol-gel matrix as optical sensor

Cited by 10 publications

References 19 publications

Biological evaluation of Keggin‐type polyoxometalates on tyrosinase: Kinetics and molecular modeling

Biological evaluation of Keggin‐type polyoxometalates on tyrosinase: Kinetics and molecular modeling

Passivation Engineering Using Ultrahydrophobic Donor–π–Acceptor Organic Dye with Machine Learning Insights for Efficient and Stable Perovskite Solar Cells

Facile and highly precise pH-value estimation using common pH paper based on machine learning techniques and supported mobile devices

Contact Info

Product

Resources

About