In silico Molecular Docking, DFT Analysis and ADMET Studies of Carbazole Alkaloid and Coumarins from Roots of Clausena anisata: A Potent Inhibitor for Quorum Sensing

Eswaramoorthy, Rajalakshmanan; Hailekiros, Hadgu; Sabir, Fedlu Kedir; Endale, Milkyas

doi:10.2147/aabc.s290912

Cited by 38 publications

(30 citation statements)

References 34 publications

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“…The higher HOMO value states that molecule with a good electron donor, whereas a lower value indicates a weak electron acceptor. Moreover, a smaller energy gap between the LUMO and HOMO energies has a considerable influence on the intermolecular charge transfer and bioactivity of molecules [23]. In the current study the tangeretin and its derivatives L8 and L13 were found to possess less energy gap which supports their ability to binding with receptors.…”

Section: Fig 2 Binding Interactions (2d) Of Ligands With Leptin -1ax8supporting

confidence: 54%

Tangeretin and its Derivatives: An Integrative Bioinformatic Study of Obesity and Related Immunodeficiency

Manjunath

Adikay

2021

JPRI

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Obesity is a complex and major public health concern known to exacerbate many diseases. There are increasing evidences stating the obese people due to adiposity are getting more susceptible to immune deficiency disorders. Tangeretin is a key member of flavonoids reported to have many favourable biological activities. In search of novel leads in ameliorating obesity and related immunodeficiency, the present study is aimed at the in silico evaluation of tangeretin derivatives to assess their biological role. Initially tangeretin derivatives are designed by molecular manipulation approach.Drug likeness and bioactivity score prediction was done using Molinspiration web tool. Swiss ADME prediction and toxicological predictions were performed. In silico Molecular Docking studies were performed by employing a flexible ligand docking approach using Schrodinger on the protein targets namely leptin, Fat mass and obesity associated protein (FTO), Pancreatic lipase, Peroxisome proliferated receptor (PPARɣ) and NADH oxidase. Further the electronic parameters were computed for the best fitted ligands by DFT analysis. The evaluation of results was made based on Glide (Schrodinger) dock score. Out of 18 screened compounds, some of them showed the best docking scores with the targets when compared with the standard (Lovastatin). Particularly the two ligands (L-13 and L-8) showed the best binding score with all five targets. Moreover, DFT analysis carried out for the tangeretin and best fitted ligands (L13 and L8) substantiated the other in silico studies. These findings probably provide excellent lead candidates for the development of therapeutic drugs in combating obesity and related immune deficiency.

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Section: Fig 2 Binding Interactions (2d) Of Ligands With Leptin -1ax8supporting

confidence: 54%

Tangeretin and its Derivatives: An Integrative Bioinformatic Study of Obesity and Related Immunodeficiency

Manjunath

Adikay

2021

JPRI

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“…Additionally, gastrointestinal (GI) and blood–brain barrier (BBB) permeation indicate the absorption and distribution of drug molecules. 34 , 35 The in-silico prediction results of absorption, distribution, metabolism and excretion (ADME) of the compounds ( 1 , 3 – 5 ) studied are presented in ( Table 5 ). The Swiss ADME prediction parameters indicated that N-methyl-2,3-bis(2-hydroxybenzyl)-1Н-indol ( 1 ) and coumarin ( 5 ) showed high gastrointestinal (GI) absorption, whereas ( 3 and 4 ) displayed low absorption.…”

Section: Resultsmentioning

confidence: 99%

Antimicrobial Activity, in silico Molecular Docking, ADMET and DFT Analysis of Secondary Metabolites from Roots of Three Ethiopian Medicinal Plants

Anza¹,

Endale²,

Cardona³

et al. 2021

AABC

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“…Molecular docking studies of the synthesized compounds ( 7 – 11 ) against target proteins (human peroxiredoxin 5 PDB ID: 1HD2 and E. coli DNA gyrase B PDB ID: 6F86) were performed using AutoDock Vina 4.2 (MGL tools 1.5.7) following standard protocol [ 55 , 56 ]. The three- and two-dimensional construction of the compounds, energy minimization of the synthesized compounds, docking simulations, crystal structures of the receptor molecules ( E. coli DNA gyrase B, PDB ID: 6F86 [ 57 ]; and human peroxiredoxin 5, PDB ID: 1HD2 [ 58 ], protein preparation, docking algorithm and ligand representations were conducted following the same procedure and protocols reported in our previous work [ 59 , 60 ].…”

Section: Methodsmentioning

confidence: 99%

Synthesis, antibacterial and antioxidant activities of Thiazole-based Schiff base derivatives: a combined experimental and computational study

et al. 2021

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Background Thiazole-based Schiff base compounds display significant pharmacological potential with an ability to modulate the activity of many enzymes involved in metabolism. They also demonstrated to have antibacterial, antifungal, anti-inflammatory, antioxidant, and antiproliferative activities. In this work, conventional and green approaches using ZnO nanoparticles as catalyst were used to synthesize thiazole-based Schiff base compounds. Results Among the synthesized compounds, 11 showed good activities towards Gram-negative E. coli (14.40 ± 0.04), and Gram-positive S. aureus (15.00 ± 0.01 mm), respectively, at 200 μg/mL compared to amoxicillin (18.00 ± 0.01 mm and 17.00 ± 0.04). Compounds 7 and 9 displayed better DPPH radical scavenging potency with IC50 values of 3.6 and 3.65 μg/mL, respectively, compared to ascorbic acid (3.91 μg/mL). The binding affinity of the synthesized compounds against DNA gyrase B is within − 7.5 to − 6.0 kcal/mol, compared to amoxicillin (− 6.1 kcal/mol). The highest binding affinity was achieved for compounds 9 and 11 (− 6.9, and − 7.5 kcal/mol, respectively). Compounds 7 and 9 displayed the binding affinity values of − 5.3 to − 5.2 kcal/mol, respectively, against human peroxiredoxin 5. These values are higher than that of ascorbic acid (− 4.9 kcal/mol), in good agreement with the experimental findings. In silico cytotoxicity predictions showed that the synthesized compounds Lethal Dose (LD50) value are class three (50 ≤ LD50 ≤ 300), indicating that the compounds could be categorized under toxic class. Density functional theory calculations showed that the synthesized compounds have small band gap energies ranging from 1.795 to 2.242 eV, demonstrating that the compounds have good reactivities. Conclusions The synthesized compounds showed moderate to high antibacterial and antioxidant activities. The in vitro antibacterial activity and molecular docking analysis showed that compound 11 is a promising antibacterial therapeutics agent against E. coli, whereas compounds 7 and 9 were found to be promising antioxidant agents. Moreover, the green synthesis approach using ZnO nanoparticles as catalyst was found to be a very efficient method to synthesize biologically active compounds compared to the conventional method.

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In silico Molecular Docking, DFT Analysis and ADMET Studies of Carbazole Alkaloid and Coumarins from Roots of Clausena anisata: A Potent Inhibitor for Quorum Sensing

Cited by 38 publications

References 34 publications

Tangeretin and its Derivatives: An Integrative Bioinformatic Study of Obesity and Related Immunodeficiency

Tangeretin and its Derivatives: An Integrative Bioinformatic Study of Obesity and Related Immunodeficiency

Antimicrobial Activity, in silico Molecular Docking, ADMET and DFT Analysis of Secondary Metabolites from Roots of Three Ethiopian Medicinal Plants

Synthesis, antibacterial and antioxidant activities of Thiazole-based Schiff base derivatives: a combined experimental and computational study

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