Investigation of the Fluorescence Turn-off Mechanism, Genome, Molecular Docking In Silico and In Vitro Studies of 2-Acetyl-3H-benzo[f]chromen-3-one

Abstract

The present study harnesses fluorescence quenching between a nonfluorescent aniline and fluorophore 2-acetyl-3 H -benzo[ f ]chromen-3-one [2AHBC] in binary solvent mixtures of acetonitrile and 1,4-dioxane at room temperature and explores the fluorophore as an antimicrobial material. Our findings throw light on the key performance of organic molecules in the medicinal and pharmaceutical fields, which are considered as the most leading drives in therapeutic applications. In view of that, fluorescence quenching data have been interpreted by various quenching models. This demonstrates that the sphere of action holds very well in the present work and also confirms the presence of static quenching reactions. Additionally, the fluorophore was first investigated for druglike activity with the help of in silico tools, and then it was investigated for antimicrobial activity through bioinformatics tools, which has shown promising insights.

Enhancing On-Skin Analysis: A Microfluidic Device and Smartphone Imaging Module for Real-Time Quantitative Detection of Multianalytes in Sweat

“…Consequently, particles accumulate due to van der Waals forces and hydrogen bonding, inducing fluorescence quenching via electron transfer and resonance energy transfer. However, upon the addition of creatinine, the formed hydrogen and van der Waals bonds are disrupted, culminating in the restoration of fluorescence intensity . Similarly, the on-off-on mechanism is illustrated in the presence and absence of the ammonia biomarker, as outlined in Figure .…”

“…For CPD2, the UV–vis spectra display fascinating characteristics in three scenarios: the initial state of CPD2, its interaction with the TA quencher, and the subsequent introduction of Crt, all depicted in Figure S4c. The interaction with TA, resulting in hydrogen bond formation, van der Waals forces, and CPD2 accumulation, contributes to a decrease in absorption peak intensity . However, upon introduction of Crt, this reduction is counteracted, and the absorption peak intensity is restored (Figure S4c).…”

“…However, upon the addition of creatinine, the formed hydrogen and van der Waals bonds are disrupted, culminating in the restoration of fluorescence intensity. 59 Similarly, the on-off-on mechanism is illustrated in the presence and absence of the ammonia biomarker, as outlined in Figure 6. This scenario arises from the inclusion of sodium hydrogen phosphate dihydrate during the synthesis of CPDs, leading to the loading of PO 4 3− within the material.…”

“…The interaction with TA, resulting in hydrogen bond formation, van der Waals forces, and CPD2 accumulation, contributes to a decrease in absorption peak intensity. 59 However, upon introduction of Crt, this reduction is counteracted, and the absorption peak intensity is restored (Figure S4c). In the context of CPD3, the UV−vis spectra in their pristine state and upon interaction with PO 4 3− showcase a reduced absorption peak intensity.…”

Exploring the Potential of Phytocompounds for Targeting Epigenetic Mechanisms in Rheumatoid Arthritis: An In Silico Study Using Similarity Indexing

“…To rank the binding sites, the P2RANK method calculates a score for each potential binding site, based on these parameters. The compounds selected from the similarity indexing were listed and the chemical structures in sdf format were converted to pdbqt format using POAP, with energy minimization conducted using the steepest descent method [ 39 ]. The energy-minimized structures were used for docking studies with an exhaustiveness of 100 [ 40 ].…”