Structure-based virtual screening of novel natural products as chalcone derivatives against SARS-CoV-2 M
            <sup>pro</sup>

Aissouq, Abdellah El; Bouachrine, Mohammed; Bouayyadi, Lahcen; Ouammou, Abdelkrim; Khalil, Fouad

doi:10.1080/07391102.2023.2172456

Cited by 4 publications

(2 citation statements)

References 98 publications

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“…Then obtained pharmacophore was searched in the mentioned database using the MOE program (http://www.chemcomp.com), and only 1,336 of the 114,313 natural compounds in the library were extracted. Following a virtual screening using the PyRx program 42,43 , ve compounds were selected due to having the lowest binding energy (about -10 kcal/mol) and the hydrogen binding number to the active site compared to the standard ligand (empagli ozin). The pharmacokinetic properties of the six desired compounds were investigated along with the standard drug empagli ozin and three approved drugs (canagli ozin, dapagli ozin, and ertugli ozin) using programs the Schrödinger (Schrodinger Release 2021.2: QikProp, Schrodinger, LLC, New York, NY, 2021) and SwissADME [44][45][46][47] , that only two compounds (306 and 580) were in range for 95% known drugs.…”

Section: Methodsmentioning

confidence: 99%

In silico discovery of potential sodium–glucose cotransporter-2 inhibitors from natural products for Prevent Kidney Failure in Patients with Type 2 Diabetes

Shakour

Hoseinpoor

Iranshahi

et al. 2023

Preprint

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Associated with Type 2 diabetes (T2DM), renal dysfunction contributes to an increased death rate. Consequently, it would appear that preventing the advancement of renal disease is crucial in the treatment of diabetic patients. SGLT2 inhibitors have been linked to reduced renal mortality, decreased hospitalization, and slowed the progression of renal impairment and albuminuria. The objective of this study was aimed to identify natural SGLT2 inhibitors using an in silico evaluation of the compounds of zinc database using structure-based virtual screening. Using pharmacophore modelling of the standard drug, a total of 1,1336 natural compounds that have the potential to act as SGLT2 inhibitors were identified; six of these compounds, 580, 1131, 212, 357, 822, and 306, had a similar docking affinity to the four known SGLT2 inhibitors. The top two finds, 580 and 306, were chosen due to the convenience of the pharmacokinetic characteristics from the absorption, distribution, metabolism and excretion (ADME), oral bioavailability, and parameters from molecular dynamics simulation (MD). Compound 580 was discovered as a potential treatment candidate after estimations of the metabolic processes and cardiotoxicity. This study may assist in the advancement of both in vitro and in vivo validation, as well as the development of new SGLT2 inhibitors.

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Section: Methodsmentioning

confidence: 99%

In silico discovery of potential sodium–glucose cotransporter-2 inhibitors from natural products for Prevent Kidney Failure in Patients with Type 2 Diabetes

Shakour

Hoseinpoor

Iranshahi

et al. 2023

Preprint

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show abstract

“…Small molecule compound screening has been widely used to identify inhibitors and medicines to be used in potential prevention and treatment strategies for various viral infections, such as severe acute respiratory syndrome coronavirus 2 [14,15], influenza A virus [16], dengue virus [17], and hepatitis C virus [18] infections.…”

Section: Sc Significantly Inhibits Prrsv Replicationmentioning

confidence: 99%

The natural compound Sanggenon C inhibits PRRSV infection by regulating the TRAF2/NF-κB signalling pathway

Liu,

Zhu,

Wang

et al. 2023

Vet Res

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Porcine reproductive and respiratory syndrome (PRRS) is a serious infectious disease and one of the major causes of death in the global pig industry. PRRS virus (PRRSV) strains have complex and diverse genetic characteristics and cross-protection between strains is low, which complicates vaccine selection; thus, the current vaccination strategy has been greatly compromised. Therefore, it is necessary to identify effective natural compounds for the clinical treatment of PRRS. A small molecule library composed of 720 natural compounds was screened in vitro, and we found that Sanggenon C (SC) was amongst the most effective natural compound inhibitors of PRRSV infection. Compared with ribavirin, SC more significantly inhibited PRRSV infection at both the gene and protein levels and reduced the viral titres and levels of protein expression and inflammatory cytokine secretion to more effectively protect cells from PRRSV infection and damage. Mechanistically, SC inhibits activation of the NF-κB signalling pathway by promoting TRAF2 expression, thereby reducing PRRSV replication. In conclusion, by screening natural compounds, we found that SC suppresses PRRSV infection by regulating the TRAF2/NF-κB signalling pathway. This study contributes to a deeper understanding of the therapeutic targets and pathogenesis of PRRSV infection. More importantly, our results demonstrate that SC has potential as a candidate for the treatment of PRRS.

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The anticoagulant potential of Lippia Alba extract in inhibiting SARS-CoV-2 Mpro: Density functional calculation, molecular docking analysis, and molecular dynamics simulations

Yamari,

Abchir,

Siddique

et al. 2024

Scientific African

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Structure-based virtual screening of novel natural products as chalcone derivatives against SARS-CoV-2 M ^pro

Cited by 4 publications

References 98 publications

In silico discovery of potential sodium–glucose cotransporter-2 inhibitors from natural products for Prevent Kidney Failure in Patients with Type 2 Diabetes

In silico discovery of potential sodium–glucose cotransporter-2 inhibitors from natural products for Prevent Kidney Failure in Patients with Type 2 Diabetes

The natural compound Sanggenon C inhibits PRRSV infection by regulating the TRAF2/NF-κB signalling pathway

The anticoagulant potential of Lippia Alba extract in inhibiting SARS-CoV-2 Mpro: Density functional calculation, molecular docking analysis, and molecular dynamics simulations

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Structure-based virtual screening of novel natural products as chalcone derivatives against SARS-CoV-2 M pro

Cited by 4 publications

References 98 publications

In silico discovery of potential sodium–glucose cotransporter-2 inhibitors from natural products for Prevent Kidney Failure in Patients with Type 2 Diabetes

In silico discovery of potential sodium–glucose cotransporter-2 inhibitors from natural products for Prevent Kidney Failure in Patients with Type 2 Diabetes

The natural compound Sanggenon C inhibits PRRSV infection by regulating the TRAF2/NF-κB signalling pathway

The anticoagulant potential of Lippia Alba extract in inhibiting SARS-CoV-2 Mpro: Density functional calculation, molecular docking analysis, and molecular dynamics simulations

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Product

Resources

About

Structure-based virtual screening of novel natural products as chalcone derivatives against SARS-CoV-2 M ^pro