Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study

Sabud, Subhechha; Bera, Madhumita; Pal, Jagannath

doi:10.1007/s00894-023-05779-y

Cited by 5 publications

(1 citation statement)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The topology analysis was examined through an atom in molecule (AIM) theory. Multiwfn software was used to calculate the topological parameters and electron localization function ( Sabud et al, 2023 ).…”

Section: Methodsmentioning

confidence: 99%

Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives

Pirzada,

Khan,

Alam

et al. 2024

Front. Chem.

View full text Add to dashboard Cite

The process of developing of new drugs is greatly hampered by their inadequate physicochemical, pharmacokinetic, and intrinsic characteristics. In this regard, the selected chloro indolinone, (Z)-6-chloro-3-(2-chlorobenzylidene)indolin-2-one (C1), and nitro indolinone, (Z)-6-chloro-3-(2-nitrobenzylidene)indolin-2-one (C2), were subjected to SwissADME and density function theory (DFT) analysis. For compounds C1 and C2, the BOILED-Egg pharmacokinetic model predicted intestinal absorption, blood–brain barrier (BBB) penetration, and p-glycoprotein interaction. According to the physicochemical analysis, C1 has exceptional drug-like characteristics suitable for oral absorption. Despite only being substrates for some of the major CYP 450 isoforms, compounds C1 and C2 were anticipated to have strong plasma protein binding and efficient distribution and block these isoforms. The DFT study using the B3LYP/6-311G(d,p) approach with implicit water effects was performed to assess the structural features, electronic properties, and global reactivity parameters (GRP) of C1 and C2. The DFT results provided further support for other studies, implying that C2 is more water-soluble than C1 and that both compounds can form hydrogen bonds and (weak) dispersion interactions with other molecules, such as solvents and biomolecules. Furthermore, the GRP study suggested that C1 should be more stable and less reactive than C2. A concentration-dependent 2,2-diphenyl-1-picrylhydrazyl (DPPH) and 2,2′-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid (ABTS) radical scavenging activity was shown by both C1 and C2. In brief, this finding has provided a strong foundation to explore further the therapeutic potential of these molecules against a variety of human disorders.

show abstract

Section: Methodsmentioning

confidence: 99%

Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives

Pirzada,

Khan,

Alam

et al. 2024

Front. Chem.

View full text Add to dashboard Cite

show abstract

Ligand‐Induced Digital Programmable Photochromic CdS Materials Toward Dual‐Mode Light‐Printing and Information Encryption

Li,

Peng,

et al. 2024

Adv Funct Materials

View full text Add to dashboard Cite

The explosive growth of information and its widespread availability underscores the need for robust encryption and anticounterfeiting measures. In this study, CdS quantum dots are engineered (QDs) to manifest multiple visual responses to a single trigger through strategic ligand design. The surface engineering method allows QDs to transition from yellow to black upon photoexcitation‐induced electron transfer from Cd(II) to Cd(0). Surface ligands desorption under hole injection, leading to an increase in QDs size and resulting in a redshift in photoluminescence. This photoexcitation‐induced redox reaction reveals unprecedented photochromism and photoluminescence phenomena, establishing a foundation for advanced information protection measures. Utilizing these QDs, excellent writing performance under UV irradiation is achieved in solid‐state substrates, while a dual‐mode encryption system is realized in gel matrices, opening up new avenues for information encryption as well as cumulative and interactive information protection. Furthermore, the redox reaction of CdS QDs is employed as ink for 3D printing, enabling for the creation of digitally programmable materials with distinct temporally evolving appearances by controlling the oxygen content in the ink to regulate the rate of photochromism. This advancement also sheds light on the progress in 3D printing technology.

show abstract

The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study

Tiwari,

Subramanian

2024

Theor Chem Acc

View full text Add to dashboard Cite

Topological analysis and reactivity study of monomeric and dimeric forms of 2-methyl-4(1H)-quinolone: a computational study

Cited by 5 publications

References 40 publications

Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives

Physicochemical properties, pharmacokinetic studies, DFT approach, and antioxidant activity of nitro and chloro indolinone derivatives

Ligand‐Induced Digital Programmable Photochromic CdS Materials Toward Dual‐Mode Light‐Printing and Information Encryption

The atmospheric impact of halogenated cycloalkanes (cyc-CnXs, n = 4, 5 & 6 and X = H, F & Cl) and their reactivity parameter: A theoretical study

Contact Info

Product

Resources

About