5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

Douche, Dhaybia; Sert, Yusuf; Brandán, Silvia Antonia; Kawther, Ameed Ahmed; Bilmez, Bayram; Dege, Necmi; Louzi, Ahmed El; Bougrin, Khalid; Karrouchi, Khalid; Himmi, Banacer

doi:10.1016/j.molstruc.2021.130005

Cited by 78 publications

(7 citation statements)

References 60 publications

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“…The most current widespread program for predicting the protein-ligand interactions is the molecular docking studies [36] . The MDS tells about the interaction between the drug and DNA-molecules by placing a small molecule into the binding site.…”

Section: Methodsmentioning

confidence: 99%

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Anthony

Rajaraman

Sundararajan³

et al. 2022

Journal of Molecular Structure

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Section: Methodsmentioning

confidence: 99%

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Anthony

Rajaraman

Sundararajan³

et al. 2022

Journal of Molecular Structure

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“…[29,43,53] The peaks positioned at 1296 and 1241 cm À 1 could be credited to the CÀ N and C=N stretching modes in aromatic amine. [47,54] The FTIR peaks at 524 cm À 1 are related to CÀ NÀ C bonding mode of the aromatic ring while FTIR peaks noticed at 603 and 697 cm À 1 could be ascribed to the bonding mode of the aromatic ring CÀ H bond and 1,4-disubstitution of the ring, respectively. [33,55] The FTIR bands at 1725 cm À 1 can be credited to the OÀ H bending vibrations of H 2 O, and those at 3600-3800 cm À 1 are related to the OÀ H bond stretching modes due to water molecules adsorbed onto the adsorbent surface.…”

Section: Ftir Analysismentioning

confidence: 99%

Fabrication of Polyaniline‐Supported MnO₂ Nanocomposite for Removal of Water Pollutant: Kinetic and Isotherm Studies

et al. 2023

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In the present work, we have successfully developed polyaniline supported manganese dioxide (PANI/MnO2) nanocomposite using a facile and inexpensive approach under mild and green conditions by the PANI nanofiber sacrificial oxidation induced reductive conversion of KMnO4 as MnO2. The developed PANI/MnO2 adsorbent material was efficiently utilized for the removal of an organic dye Toluidine Blue (TB) from the aqueous samples.The fabricated adsorbent material was composed of the microstructures that possess grainy and fibrous morphology, and highly uneven surface textures. The FTIR, EDS, and XPS results show the presence of Mn, O, C, and N elements in the nanocomposite. Additionally, from XPS data the survival of the Mn+4 valance state of manganese was recognized. The nano‐thread deposited nano‐fibrous mesoporous nanocomposite holds a high BET surface area (168.096 m2 g−1), and pore volume (0.4428 cm3 g−1).The batch adsorption equilibrium studies showed that 97.51 % of the TB dye was eliminated in 70 min of sorption equilibrium at neutral pH with 92 mg/g of adsorption capacity. The kinetics of the adsorption process is finely portrayed by the pseudo‐second‐order (PSO) kinetic model and the adsorption mechanism is found to be concurrently controlled by intraparticle (IP) and film diffusion (FD) processes. The adsorption isotherm analysis studies revealed that the adsorption of TB dye over the developed PANI/MnO2 adsorbent material occurred with coverage of energetically equivalent binding sites by monolayer formation as substantiated by Langmuir isotherm.

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“…DD1 binds to the active residues in M pro 6Y84 (GLN127, PHE223, and others) through hydrogen bond affinity. This can hinder the activity of the M pro and inhibit the translation process [77,78]. Three modified dipeptides (11a, 11b, and 13b) were designed to inhibit the activity of M pro .…”

Section: Preventing Sars-cov-2 Reproductionmentioning

confidence: 99%

A Review of Potential Therapeutic Strategies for COVID-19

Meng

Zhang

et al. 2022

Viruses

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Coronavirus disease 2019 is a rather heterogeneous disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The ongoing pandemic is a global threat with increasing death tolls worldwide. SARS-CoV-2 belongs to lineage B β-CoV, a subgroup of Sarbecovirus. These enveloped, large, positive-sense single-stranded RNA viruses are easily spread among individuals, mainly via the respiratory system and droplets. Although the disease has been gradually controlled in many countries, once social restrictions are relaxed the virus may rebound, leading to a more severe and uncontrollable situation again, as occurred in Shanghai, China, in 2022. The current global health threat calls for the urgent development of effective therapeutic options for the treatment and prevention of SARS-CoV-2 infection. This systematic overview of possible SARS-CoV-2 therapeutic strategies from 2019 to 2022 indicates three potential targets: virus entry, virus replication, and the immune system. The information provided in this review will aid the development of more potent and specific antiviral compounds.

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5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

Cited by 78 publications

References 60 publications

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Fabrication of Polyaniline‐Supported MnO₂ Nanocomposite for Removal of Water Pollutant: Kinetic and Isotherm Studies

A Review of Potential Therapeutic Strategies for COVID-19

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5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

Cited by 78 publications

References 60 publications

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Synthesis, crystal structure, Hirshfeld surface analysis, DFT, molecular docking and molecular dynamic simulation studies of (E)-2,6-bis(4-chlorophenyl)-3-methyl-4-(2-(2,4,6-trichlorophenyl)hydrazono)piperidine derivatives

Fabrication of Polyaniline‐Supported MnO2 Nanocomposite for Removal of Water Pollutant: Kinetic and Isotherm Studies

A Review of Potential Therapeutic Strategies for COVID-19

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Fabrication of Polyaniline‐Supported MnO₂ Nanocomposite for Removal of Water Pollutant: Kinetic and Isotherm Studies