In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins

Burkhanova, Tatyana M.; Krysantieva, Alena I.; Babashkina, Maria G.; Konyaeva, Irina A.; Monina, L. N.; Goncharenko, Anastasiya N.; Safin, Damir A.

doi:10.1007/s11224-022-02079-8

Cited by 30 publications

(12 citation statements)

References 47 publications

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“…The change in SASA can predict the change in protein structure, and the radius of rotation (Rg) is used to demonstrate the tightness of the protein structure during the simulation. [36] As depicted in Figures 4b-c, the SASA and Rg values of the proteins in the protein-ligand complex exhibited a consistent decline throughout all stages of the complex simulation, implying an increased proximity between salicin and Coa. Additionally, Figure 4d reveals substantial fluctuations in amino acid residue 97 within the salicin-Coa complex, with a peak value of 0.5595 nm.…”

Section: Molecular Modelling Molecular Dynamics Simulation and Point ...mentioning

confidence: 72%

Inhibitory Effect of Salicin on Staphylococcus aureus Coagulase

Jiang,

Hou,

Liu

et al. 2023

ChemMedChem

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The massive use of antibiotics has resulted in an alarming increase in antibiotic resistance in Staphylococcus aureus (S. aureus). This study aimed to identify the inhibitory effect of salicin on S. aureus. Coagulase (Coa) activity was assessed using in vitro Coa assays and Western blot, thermal shift assay (TSA), fluorescence quenching and molecular docking experiments were conducted to verify the interaction between salicin and Coa. An in vivo mouse pneumonia model demonstrated that salicin can reduce the virulence of S. aureus. In vitro Coa assays elucidated that salicin directly inhibited Coa activity. The Western blot and TSA results suggested that salicin did not block the expression of Coa but affected the thermal stability of the protein by binding to Coa. The fluorescence quenching, molecular docking and molecular dynamics assays have found that the most promising binding site between salicin and Coa was GLN‐97. The pneumonia model of mice infected with S. aureus revealed that salicin could not only reduce the content of lung bacteria in mice but also prolong their survival. Salicin was identified as a novel anti‐infective candidate compound with the potential to target Coa and inhibit its activity by binding to it, which would facilitate the development of roadmaps for future research.

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Section: Molecular Modelling Molecular Dynamics Simulation and Point ...mentioning

confidence: 72%

Inhibitory Effect of Salicin on Staphylococcus aureus Coagulase

Jiang,

Hou,

Liu

et al. 2023

ChemMedChem

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“…The possible inhibitory effects of betulin on one of the proteins involved in monkeypox, i.e., A42R profilin-like protein (strain Zaire-96-I-16) were investigated using in silico molecular docking. The examined MPV protein (PDB code: 4QWO) was demonstrated to be responsive to betulin's functionality, and betulin links with THR126 and ARG129 via a hydrogen bond and an alkyl interaction, respectively [ 107 ].…”

Section: Recent Findings Of Potent Hit Compounds Against Mpv Using Co...mentioning

confidence: 99%

Emergence of monkeypox: a worldwide public health crisis

et al. 2023

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The human monkeypox virus (MPV), a zoonotic illness that was hitherto solely prevalent in Central and West Africa, has lately been discovered to infect people all over the world and has become a major threat to global health. Humans unintentionally contract this zoonotic orthopoxvirus, which resembles smallpox, when they come into contact with infected animals. Studies show that the illness can also be transferred through frequent proximity, respiratory droplets, and household linens such as towels and bedding. However, MPV infection does not presently have a specified therapy. Smallpox vaccinations provide cross-protection against MPV because of antigenic similarities. Despite scant knowledge of the genesis, epidemiology, and ecology of the illness, the incidence and geographic distribution of monkeypox outbreaks have grown recently. Polymerase chain reaction technique on lesion specimens can be used to detect MPV. Vaccines like ACAM2000, vaccinia immune globulin intravenous (VIG-IV), and JYNNEOS (brand name: Imvamune or Imvanex) as well as FDA-approved antiviral medications such as brincidofovir (brand name: Tembexa), tecovirimat (brand name: TPOXX or ST-246), and cidofovir (brand name: Vistide) are used as therapeutic medications against MPV. In this overview, we provide an outline of the MPV’s morphology, evolution, mechanism, transmission, diagnosis, preventative measures, and therapeutic approaches. This study offers the fundamental information required to prevent and manage any further spread of this emerging virus.

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“…We have also been continuously interested in the chemistry of heterocycles as well as in computational analyses of compounds with biological activity. 30 – 43 In the present work, we have focused on a novel molecule constructed from the coumarin, 1,2,4-triazole and thiophene frgaments, namely 4-(((4-ethyl-5-(thiophen-2-yl)-4 H -1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2 H -chromen-2-one ( 1 ). Furthermore, to be within the borders of the pink area of the bioavailability radar, which enables a first glance at the drug-likeness of a molecule in the SwissADME online tool, 44 ethyl, methyl and ethylene fragments were also incorporated in the structure of 1 .…”

Section: Introductionmentioning

confidence: 99%

A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins

et al. 2023

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Synthesis, characterization and theoretical studies of a novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4 H -1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2 H -chromen-2-one ( 1 ), which was fabricated from 4-ethyl-5-(thiophen-2-yl)-4 H -1,2,4-triazole-3-thiol and 4-(chloromethyl)-6,7-dimethyl-2 H -chromen-2-one, are reported. The resulting compound was characterized by microanalysis, IR, 1 H, and 13 C APT NMR spectroscopy. The DFT calculations examined the structure and electronic properties of 1 in gas phase. Its reactivity descriptors and molecular electrostatic potential revealed the reactivity and the reactive centers of 1 . ADMET properties of 1 were evaluated using the respective online tools. It was established that 1 exhibit positive gastrointestinal absorption properties and negative human blood-brain barrier penetration. The Toxicity Model Report revealed that 1 belongs to toxicity class 4. Molecular docking was additionally applied to study the interaction of 1 with some SARS-CoV-2 proteins. It was established that the title compound is active against all the applied proteins with the most efficient interaction with Papain-like protease (PLpro). The interaction of 1 with the applied proteins was also studied using molecular dynamics simulations. Graphical abstract A novel coumarin-triazole-thiophene hybrid 4-(((4-ethyl-5-(thiophen-2-yl)-4H-1,2,4-triazol-3-yl)thio)methyl)-6,7-dimethyl-2H-chromen-2-one ( 1 ) is reported. The structure and electronic properties of 1 were examined by the DFT calculations. ADMET properties of 1 were also evaluated. Molecular docking and molecular dynamics simulations were applied to study interactions of 1 with a series of the SARS-CoV-2 proteins. Supplementary Information The online version contains supplementary material available at 10.1007/s12039-022-02127-0.

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In silico analyses of betulin: DFT studies, corrosion inhibition properties, ADMET prediction, and molecular docking with a series of SARS-CoV-2 and monkeypox proteins

Cited by 30 publications

References 47 publications

Inhibitory Effect of Salicin on Staphylococcus aureus Coagulase

Inhibitory Effect of Salicin on Staphylococcus aureus Coagulase

Emergence of monkeypox: a worldwide public health crisis

A novel coumarin-triazole-thiophene hybrid: synthesis, characterization, ADMET prediction, molecular docking and molecular dynamics studies with a series of SARS-CoV-2 proteins

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