scholarly journals Inhibitory Effect of Eight Secondary Metabolites from Conventional Medicinal Plants on COVID_19 Virus Protease by Molecular Docking Analysis

2020 ◽  
Author(s):  
Narges Mohammadi ◽  
Neda Shaghaghi
Keyword(s):  
Molecular Docking ◽  
Major Part ◽  
Data Bank ◽  
Inhibitory Effect ◽  
Docking Analysis ◽  
Molegro Virtual Docker ◽  
High Affinity ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis ◽  
Effectiveness Function

<p>Due to the reported high ability of virulence of COVID_19 in recent months, several studies have been conducted to discover and introduce COVID_19 antiviral drugs. The results of numerous studies have shown that protease inhibitors , which make up the major part of plant derivatives can therefore be very effective in controlling virus-induced infection. The aim of this research is the bioinformatical study of COVID_19 inhibition by Secendary Metabolite of medicinal herbs. This is a descriptive-analytic study. In the present study , the structure of Secendary Metabolite and COVID_19 protease was received from the databases such as PubChem and Protein Data Bank (PDB). After that, Molecular Docking was performed by MVD(molegro virtual docker) software.The results are identified to have inhibitory activities against novel COVID-19 protease. Of these compounds, Curcumin has a stronger bond and high affinity with protease. Finally, with due attention to the high effectiveness function of plant compounds, we can conclude that these compounds may be considered as effectire COVID_19 antiprotease drugs.</p>

scholarly journals Inhibitory Effect of Eight Secondary Metabolites from Conventional Medicinal Plants on COVID_19 Virus Protease by Molecular Docking Analysis

2020 ◽  
Author(s):  
Narges Mohammadi ◽  
Neda Shaghaghi
Keyword(s):  
Molecular Docking ◽  
Major Part ◽  
Data Bank ◽  
Inhibitory Effect ◽  
Docking Analysis ◽  
Molegro Virtual Docker ◽  
High Affinity ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis ◽  
Effectiveness Function

<p>Due to the reported high ability of virulence of COVID_19 in recent months, several studies have been conducted to discover and introduce COVID_19 antiviral drugs. The results of numerous studies have shown that protease inhibitors , which make up the major part of plant derivatives can therefore be very effective in controlling virus-induced infection. The aim of this research is the bioinformatical study of COVID_19 inhibition by Secendary Metabolite of medicinal herbs. This is a descriptive-analytic study. In the present study , the structure of Secendary Metabolite and COVID_19 protease was received from the databases such as PubChem and Protein Data Bank (PDB). After that, Molecular Docking was performed by MVD(molegro virtual docker) software.The results are identified to have inhibitory activities against novel COVID-19 protease. Of these compounds, Curcumin has a stronger bond and high affinity with protease. Finally, with due attention to the high effectiveness function of plant compounds, we can conclude that these compounds may be considered as effectire COVID_19 antiprotease drugs.</p>

scholarly journals Molecular Docking Study of Novel COVID-19 Protease with Low Risk Terpenoides Compounds of Plants

2020 ◽  
Author(s):  
neda shaghaghi
Keyword(s):  
Molecular Docking ◽  
Data Bank ◽  
Docking Study ◽  
Plant Origin ◽  
Molecular Docking Study ◽  
Molegro Virtual Docker ◽  
High Affinity ◽  
Ginkgolide A ◽  
Inhibitory Activities ◽  
Effectiveness Function

<p><b><i>Background</i></b> :Due to the reported high ability of virulence of COVID_19 in recent months, several studies have been conducted to discover and introduce COVID_19 antiviral drugs. The results of numerous studies have shown that protease inhibitors and compounds, which make up the major part of plant derivatives, especially terpenoids, can therefore be very effective in controlling virus-induced infection. The aim of this research is the bioinformatical study of COVID_19 inhibition by terpenoids of plant origin. </p> <p><b><i>Materials and Methods</i></b>: This is a descriptive-analytic study. In the present study , the structure of terpene comounds and COVID_19 protease was received from the databases such as PubChem and Protein Data Bank (PDB). After that, molecular docking was performed by MVD(molegro virtual docker) software.</p> <p><b><i> Results</i></b>: The results are identified to have inhibitory activities against novel COVID-19 protease. Of these compounds, Ginkgolide A has a stronger bond and high affinity with protease</p> <p><b><i>Conclusion</i></b>: Finally, with due attention to the high effectiveness function of terpenoids, we can conclude that these compounds may be considered as effectire COVID_19 antiprotease drugs</p>

scholarly journals Molecular Docking Study of Novel COVID-19 Protease with Low Risk Terpenoides Compounds of Plants

2020 ◽  
Author(s):  
neda shaghaghi
Keyword(s):  
Molecular Docking ◽  
Data Bank ◽  
Docking Study ◽  
Plant Origin ◽  
Molecular Docking Study ◽  
Molegro Virtual Docker ◽  
High Affinity ◽  
Ginkgolide A ◽  
Inhibitory Activities ◽  
Effectiveness Function

<p><b><i>Background</i></b> :Due to the reported high ability of virulence of COVID_19 in recent months, several studies have been conducted to discover and introduce COVID_19 antiviral drugs. The results of numerous studies have shown that protease inhibitors and compounds, which make up the major part of plant derivatives, especially terpenoids, can therefore be very effective in controlling virus-induced infection. The aim of this research is the bioinformatical study of COVID_19 inhibition by terpenoids of plant origin. </p> <p><b><i>Materials and Methods</i></b>: This is a descriptive-analytic study. In the present study , the structure of terpene comounds and COVID_19 protease was received from the databases such as PubChem and Protein Data Bank (PDB). After that, molecular docking was performed by MVD(molegro virtual docker) software.</p> <p><b><i> Results</i></b>: The results are identified to have inhibitory activities against novel COVID-19 protease. Of these compounds, Ginkgolide A has a stronger bond and high affinity with protease</p> <p><b><i>Conclusion</i></b>: Finally, with due attention to the high effectiveness function of terpenoids, we can conclude that these compounds may be considered as effectire COVID_19 antiprotease drugs</p>

scholarly journals Quorum Sensing Inhibiting Activity of Cefoperazone and Its Metallic Derivatives on Pseudomonas aeruginosa

2021 ◽  
Vol 11 ◽  
Author(s):  
Nourhan G. Naga ◽  
Dalia E. El-Badan ◽  
Heba S. Rateb ◽  
Khaled M. Ghanem ◽  
Mona I. Shaaban
Keyword(s):  
Pseudomonas Aeruginosa ◽  
Molecular Docking ◽  
Quorum Sensing ◽  
Virulence Factors ◽  
Cobalt Complex ◽  
Inhibitory Effect ◽  
Iron Complex ◽  
Dilution Method ◽  
Docking Analysis ◽  
Molecular Docking Analysis

The last decade has witnessed a massive increase in the rate of mortalities caused by multidrug-resistant Pseudomonas aeruginosa. Therefore, developing new strategies to control virulence factors and pathogenicity has received much attention. One of these strategies is quorum sensing inhibition (QSI) which was developed to control Pseudomonas infection. This study aims to validate the effect of one of the most used β-lactam antibiotics; cefoperazone (CFP) and its metallic-derivatives on quorum sensing (QS) and virulence factors of P. aeruginosa. Assessment of quorum sensing inhibitory activity of CFP, cefoperazone Iron complex (CFPF) and cefoperazone Cobalt complex (CFPC) was performed by using reporter strain Chromobacterium violaceum ATCC 12472. Minimal inhibitory concentration (MIC) was carried out by the microbroth dilution method. The influence of sub-MICs (1/4 and 1/2 MICs) of CFP, CFPF and CFPC on virulence factors of P. aeruginosa was evaluated. Data was confirmed on the molecular level by RT-PCR. Also, molecular docking analysis was conducted to figure out the possible mechanisms of QSI. CFP, CFPF, and CFPC inhibited violacein pigment production of C. violaceum ATCC 12472. Sub-MICs of CFP (128- 256 μg/mL), and significantly low concentrations of CFPC (0.5- 16 μg/mL) and CFPF (0.5- 64 μg/mL) reduced the production of QS related virulence factors such as pyocyanin, protease, hemolysin and eliminated biofilm assembly by P. aeruginosa standard strains PAO1 and PA14, and P. aeruginosa clinical isolates Ps1, Ps2, and Ps3, without affecting bacterial viability. In addition, CFP, CFPF, and CFPC significantly reduced the expression of lasI and rhlI genes. The molecular docking analysis elucidated that the QS inhibitory effect was possibly caused by the interaction with QS receptors. Both CFPF and CFPC interacted strongly with LasI, LasR and PqsR receptors with a much high ICM scores compared to CFP that could be the cause of elimination of natural ligand binding. Therefore, CFPC and CFPF are potent inhibitors of quorum sensing signaling and virulence factors of P. aeruginosa.

Identification of novel pyrazole–rhodanine hybrid scaffolds as potent inhibitors of aldose reductase: design, synthesis, biological evaluation and molecular docking analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 77688-77700 ◽  
Author(s):  
Hina Andleeb ◽  
Yildiz Tehseen ◽  
Syed Jawad Ali Shah ◽  
Imtiaz Khan ◽  
Jamshed Iqbal ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Aldose Reductase ◽  
Inhibitory Effect ◽  
Biological Evaluation ◽  
Aldehyde Reductase ◽  
Design Synthesis ◽  
Docking Analysis ◽  
Hybrid Scaffolds ◽  
Molecular Docking Analysis

A series of novel pyrazole–rhodanine derivatives was designed, synthesized, and biologically evaluated for their potential inhibitory effect on both aldehyde reductase (ALR1) and aldose reductase (ALR2).

scholarly journals Cruzain Inhibition by Terpenoids: A Molecular Docking Analysis

2008 ◽  
Vol 3 (6) ◽  
pp. 1934578X0800300 ◽  
Author(s):  
Ifedayo V. Ogungbe ◽  
William N. Setzer
Keyword(s):  
Molecular Docking ◽  
Active Site ◽  
Binding Energies ◽  
Hydrophobic Pocket ◽  
Docking Analysis ◽  
Protein Target ◽  
Hydrophobic Compounds ◽  
Sesquiterpene Hydrocarbons ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis

A molecular docking analysis has been carried out using monoterpene and sesquiterpene hydrocarbons and triterpenoids that have shown enzyme inhibitory activity as ligands for the cysteine protease cruzain. The binding energies of the docked ligands roughly correlate with their inhibitory activities. The orientations of the docked ligands are consistent with a mechanism whereby these hydrophobic compounds dock into a hydrophobic pocket near the active site, thereby blocking binding of the protein target to the protease.

scholarly journals Antioxidant and α-Glucosidase Inhibitory Activities of Fisetin

2018 ◽  
Vol 13 (11) ◽  
pp. 1934578X1801301 ◽  
Author(s):  
Yike Yue ◽  
Yongsheng Chen ◽  
Sheng Geng ◽  
Guizhao Liang ◽  
Benguo Liu
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Medicinal Plants ◽  
Hydrogen Bonds ◽  
Competitive Inhibition ◽  
Radical Scavenging ◽  
Docking Analysis ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis

Fisetin is a flavonoid widespread in vegetables, fruits and medicinal plants. The in vitro antioxidant and α-glucosidase inhibitory activities of fisetin were systemically investigated in this study. The DPPH and ABTS radical scavenging performance of fisetin was higher than that of BHA. In the ORAC and PSC assays, fisetin also exhibited strong antioxidant activity. The α-glucosidase inhibitory activity of fisetin (IC50, 9.38±0.35 μg/mL) was significantly superior to that of acarbose (IC50, 1.07±0.15 mg/mL). Its inhibition type was determined to be a mixed competitive and non-competitive inhibition mode. Molecular docking analysis suggested it could exert the α-glucosidase inhibitory role by forming hydrogen bonds with the TRP391, ASP392, ARG428 and ASP568 residues of α-glucosidase.

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