Synthesis of 5, 6-diaroylisoindoline-1, 3-dione and computational approaches for investigation on structural and mechanistic insights by DFT

Hoque, Mohammad Mazharol; Hussen, Md. Sajib; Kumer, Ajoy; Khan, Wahab

doi:10.1080/08927022.2020.1811866

Cited by 11 publications

(4 citation statements)

References 37 publications

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“…Based on Table 4 , it is reported that all chemicals maintain the energy gap within the acceptable number (7.00 eV to 9.00 eV). Furthermore, the chemical potential (l), hardness (g), and softness (r), as well as the electronegativity coefficients, might have been utilized to assess therapeutic efficacy ( Hoque et al., 2020 ; Kobir et al., 2022 ). Usually, the hardness of the material is higher than its softness, and the two properties are inversely proportional to one another.…”

Section: Resultsmentioning

confidence: 99%

Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach

Akash

Hossain

et al. 2023

Front. Cell. Infect. Microbiol.

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BackgroundIn the last couple of years, viral infections have been leading the globe, considered one of the most widespread and extremely damaging health problems and one of the leading causes of mortality in the modern period. Although several viral infections are discovered, such as SARS CoV-2, Langya Henipavirus, there have only been a limited number of discoveries of possible antiviral drug, and vaccine that have even received authorization for the protection of human health. Recently, another virial infection is infecting worldwide (Monkeypox, and Smallpox), which concerns pharmacists, biochemists, doctors, and healthcare providers about another epidemic. Also, currently no specific treatment is available against Monkeypox. This research gap encouraged us to develop a new molecule to fight against monkeypox and smallpox disease. So, firstly, fifty different curcumin derivatives were collected from natural sources, which are available in the PubChem database, to determine antiviral capabilities against Monkeypox and Smallpox.Material and methodPreliminarily, the molecular docking experiment of fifty different curcumin derivatives were conducted, and the majority of the substances produced the expected binding affinities. Then, twelve curcumin derivatives were picked up for further analysis based on the maximum docking score. After that, the density functional theory (DFT) was used to determine chemical characterizations such as the highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), softness, and hardness, etc.ResultsThe mentioned derivatives demonstrated docking scores greater than 6.80 kcal/mol, and the most significant binding affinity was at -8.90 kcal/mol, even though 12 molecules had higher binding scores (-8.00 kcal/mol to -8.9 kcal/mol), and better than the standard medications. The molecular dynamic simulation is described by root mean square deviation (RMSD) and root-mean-square fluctuation (RMSF), demonstrating that all the compounds might be stable in the physiological system.ConclusionIn conclusion, each derivative of curcumin has outstanding absorption, distribution, metabolism, excretion, and toxicity (ADMET) characteristics. Hence, we recommended the aforementioned curcumin derivatives as potential antiviral agents for the treatment of Monkeypox and Smallpox virus, and more in vivo investigations are warranted to substantiate our findings.

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Section: Resultsmentioning

confidence: 99%

Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach

Akash

Hossain

et al. 2023

Front. Cell. Infect. Microbiol.

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“…In addition, HOMO is equivalent for valance band while LUMO is correspondent to the conduction band. The difference of the CB-VB is band gap and on similar terms, LUMO-HOMO is the band gap, and is energy levels required for the conduction to take place [38][39][40][41][42] . As a result, DOS and PDOS employ the calculation of HOMO, LUMO for all containing orbitals for Cs 2 InAgCl 6 , Na 2 InAgCl 6 , K 2 InAgCl 6 and Rb 2 InAgCl 6 , respectively.…”

Section: Density Of States and Partial Density Of Statementioning

confidence: 99%

Investigation of Structural, Electronic and Optical Properties of Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 Lead-Free Halide Double Perovskites Regarding with Cs2InAgCl6 Perovskites Cell and a Comparative Study by DFT Functionals

et al. 2021

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Electronics band structures, the total density of state, the partial density of state and optical properties were investigated by DFT method for A 2 InAgCl 6 (A= Cs, Na, K, and Rb). Moreover, the band gap of Na 2 InAgCl 6 , K 2 InAgCl 6 , Rb 2 InAgCl 6 and Cs 2 InAgCl 6 were calculated at 1.039 eV, 1.041 eV, 1.039 eV and 1.089 eV by GGA with PBE, 0.784 eV, 0.769 eV, 0.775 eV and 0.770 eV by LDA with CA-PZ and 1.310 eV, 1.152 eV, 1.180 eV and 1.169 eV by GGA with RPBE functionals. The density of states (DOS) and partial density of states (PDOS) were evaluated. Among of used functionals, GGA with RPBE functional has considered the appropriate and acceptable method for calculation of band gap where the 1.310 eV of band gap was reported for Cs 2 InAgCl 6 , which is close to experimental value at 1.370 eV. The crystal, Na 2 InAgCl 6 , has considered as the best perovskites cell among other four due to low band gap, and the main cause is revealed that it has attached the lightest Na atom to convey the low band gap as lower surface or atomic size atom.

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“…They concluded that the formation of the acylium ion was the rate-determining step in the different reactions studied, followed by the formation of the Wheland intermediate. Hoque et al 11 investigated the synthesis of 5,6-diaroylisoindoline-1,3-dione at the ωB97X-D/6-311++G(d,p) level from the acylation reaction between phthalimide and aroyl chloride. For a reaction mechanism taking place in two steps, they found that the energy barrier of the C–C bond formation between the benzoyl cation and phthalimide was the rate-determining step of the reaction.…”

Section: Introductionmentioning

confidence: 99%

Unraveling the reaction mechanism of AlCl₃Lewis acid catalyzed acylation reaction of pyrene from the perspective of the molecular electron density theory

et al. 2023

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Synthesis of 5, 6-diaroylisoindoline-1, 3-dione and computational approaches for investigation on structural and mechanistic insights by DFT

Cited by 11 publications

References 37 publications

Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach

Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach

Investigation of Structural, Electronic and Optical Properties of Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 Lead-Free Halide Double Perovskites Regarding with Cs2InAgCl6 Perovskites Cell and a Comparative Study by DFT Functionals

Unraveling the reaction mechanism of AlCl₃Lewis acid catalyzed acylation reaction of pyrene from the perspective of the molecular electron density theory

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Synthesis of 5, 6-diaroylisoindoline-1, 3-dione and computational approaches for investigation on structural and mechanistic insights by DFT

Cited by 11 publications

References 37 publications

Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach

Anti-viral drug discovery against monkeypox and smallpox infection by natural curcumin derivatives: A Computational drug design approach

Investigation of Structural, Electronic and Optical Properties of Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 Lead-Free Halide Double Perovskites Regarding with Cs2InAgCl6 Perovskites Cell and a Comparative Study by DFT Functionals

Unraveling the reaction mechanism of AlCl3Lewis acid catalyzed acylation reaction of pyrene from the perspective of the molecular electron density theory

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Unraveling the reaction mechanism of AlCl₃Lewis acid catalyzed acylation reaction of pyrene from the perspective of the molecular electron density theory