Phytochemical profiling, in vitro biological properties and in silico studies on Caragana ambigua stocks (Fabaceae): A comprehensive approach

Khan, Shakeel Ahmad; Nazir, Mamona; Raiz, Naheed; Saleem, Muhammad; Zengin, Gökhan; Fazal, Gazala; Saleem, Hammad; Mukhtar, Mahreen; Tousif, Muhammad Imran; Tareen, Rasool Baksh; Abdallah, Hassan H.; Mahomoodally, Fawzi M.

doi:10.1016/j.indcrop.2019.01.044

Cited by 79 publications

(52 citation statements)

References 31 publications

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“…Again, it gives us not only the possible mechanism of action of a protein or enzyme but also the binding moods inside the binding site of proteins or enzyme. So, we have also used the molecular docking of some compounds of P. chaba to make a collaboration between this compounds and different types of enzymes responsible for inflammation to illustrate the biochemical process of the antiinflammatory activity [32][33][34]. These compounds were docked against three targets which were COX-1 (PDB ID: 2OYE), COX-2 (PDB ID: 6COX) and NF-κβ (PDB ID: 5LDE).…”

Section: Discussionmentioning

confidence: 99%

Membrane stabilization as a mechanism of the anti-inflammatory activity of ethanolic root extract of Choi (Piper chaba)

et al. 2020

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Background: This experiment is conducted to evaluate the anti-inflammatory effect of Piper chaba roots. Methods: The in-vitro anti-inflammatory activity of Piper chaba was carried out by human red blood cell (HRBC) membrane stabilization method which includes heat-induced hemolysis and hypo tonicity-induced hemolysis and also by another method of egg albumin denaturation assay. Results: Anti-inflammatory activity study of crude ethanolic extract was performed using heat induced membrane stabilization method, hypo-tonicity induced HRBC membrane stabilization method and egg albumin denaturation method. Crude ethanolic extracts of P. chaba showed promising in vitro anti-inflammatory activity in a concentration dependent manner. Using acetyl salicylic acid (ASA) as standard drug and was compared with ethanolic extract to determine anti-inflammatory activity. Heat induced anti-inflammatory test revealed that crude ethanolic extract of P. chaba (500 μg/ml) and positive control ASA(500 μg/ml) have 52.667% and 78% respectively, hypo tonicity induced antiinflammatory test showed 35.67% and 59% inhibition of red blood cell (RBC) hemolysis. Egg albumin denaturation method also evaluated that crude ethanolic extract (1000 μg/ml) and ASA (1000 μg/ml) showed 60% and 97.12% inhibition of egg albumin denaturation. Conclusion: The plant of P. chaba of the genus Piper possesses promising anti-inflammatory activities.

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Section: Discussionmentioning

confidence: 99%

Membrane stabilization as a mechanism of the anti-inflammatory activity of ethanolic root extract of Choi (Piper chaba)

et al. 2020

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“…Molecular docking studies have been widely used for the prediction of ligand-target interactions and to obtain better insights into the biological activity of natural products. It also gives additional clues about possible mechanisms of action and binding modes inside the binding pocket of various enzymes [51]. In order to obtain better insight into the observed biological activity (antidiarrheal, anthelmintic, and antibacterial) of EEOR constituents, thirteen representative compounds within EEOR were selected for docking analyses.…”

Section: Discussionmentioning

confidence: 99%

Investigation of the Biological Activities and Characterization of Bioactive Constituents of Ophiorrhiza rugosa var. prostrata (D.Don) & Mondal Leaves through In Vivo, In Vitro, and In Silico Approaches

et al. 2019

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Ophiorrhiza rugosa var. prostrata is one of the most frequently used ethnomedicinal plants by the indigenous communities of Bangladesh. This study was designed to investigate the antidiarrheal, anti-inflammatory, anthelmintic and antibacterial activities of the ethanol extract of O. rugosa leaves (EEOR). The leaves were extracted with ethanol and subjected to in vivo antidiarrheal screening using the castor oil-induced diarrhea, enteropooling, and gastrointestinal transit models. Anti-inflammatory efficacy was evaluated using the histamine-induced paw edema test. In parallel, in vitro anthelmintic and antibacterial activities were evaluated using the aquatic worm and disc diffusion assays respectively. In all three diarrheal models, EEOR (100, 200 and 400 mg/kg) showed obvious inhibition of diarrheal stool frequency, reduction of the volume and weight of the intestinal contents, and significant inhibition of intestinal motility. Also, EEOR manifested dose-dependent anti-inflammatory activity. Anthelmintic action was deemed significant (P < 0.001) with respect to the onset of paralysis and helminth death. EEOR also resulted in strong zones of inhibition when tested against both Gram-positive and Gram-negative bacteria. GC-MS analysis identified 30 compounds within EEOR, and of these, 13 compounds documented as bioactive showed good binding affinities to M3 muscarinic acetylcholine, 5-HT3, tubulin and GlcN-6-P synthase protein targets in molecular docking experiments. Additionally, ADME/T and PASS analyses revealed their drug-likeness, likely safety upon consumption and possible pharmacological activities. In conclusion, our findings scientifically support the ethnomedicinal use and value of this plant, which may provide a potential source for future development of medicines.

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“…Molecular docking has become a widely employed tool in the field of computer-aided drug design because molecular docking allows for binding predictions to be made between small compounds and large macromolecules and various target proteins [ 26 ]. Molecular docking can also be utilized to understand the probable mechanisms of action for different pharmacological activities [ 27 ].…”

Section: Discussionmentioning

confidence: 99%

Chemical Profiles and Pharmacological Properties with in Silico Studies on Elatostema papillosum Wedd

et al. 2021

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The current study attempted, for the first time, to qualitatively and quantitatively determine the phytochemical components of Elatostema papillosum methanol extract and their biological activities. The present study represents an effort to correlate our previously reported biological activities with a computational study, including molecular docking, and ADME/T (absorption, distribution, metabolism, and excretion/toxicity) analyses, to identify the phytochemicals that are potentially responsible for the antioxidant, antidepressant, anxiolytic, analgesic, and anti-inflammatory activities of this plant. In the gas chromatography-mass spectroscopy analysis, a total of 24 compounds were identified, seven of which were documented as being bioactive based on their binding affinities. These seven were subjected to molecular docking studies that were correlated with the pharmacological outcomes. Additionally, the ADME/T properties of these compounds were evaluated to determine their drug-like properties and toxicity levels. The seven selected, isolated compounds displayed favorable binding affinities to potassium channels, human serotonin receptor, cyclooxygenase-1 (COX-1), COX-2, nuclear factor (NF)-κB, and human peroxiredoxin 5 receptor proteins. Phytol acetate, and terpene compounds identified in E. papillosum displayed strong predictive binding affinities towards the human serotonin receptor. Furthermore, 3-trifluoroacetoxypentadecane showed a significant binding affinity for the KcsA potassium channel. Eicosanal showed the highest predicted binding affinity towards the human peroxiredoxin 5 receptor. All of these findings support the observed in vivo antidepressant and anxiolytic effects and the in vitro antioxidant effects observed for this extract. The identified compounds from E. papillosum showed the lowest binding affinities towards COX-1, COX-2, and NF-κB receptors, which indicated the inconsequential impacts of this extract against the activities of these three proteins. Overall, E. papillosum appears to be bioactive and could represent a potential source for the development of alternative medicines; however, further analytical experiments remain necessary.

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Phytochemical profiling, in vitro biological properties and in silico studies on Caragana ambigua stocks (Fabaceae): A comprehensive approach

Cited by 79 publications

References 31 publications

Membrane stabilization as a mechanism of the anti-inflammatory activity of ethanolic root extract of Choi (Piper chaba)

Membrane stabilization as a mechanism of the anti-inflammatory activity of ethanolic root extract of Choi (Piper chaba)

Investigation of the Biological Activities and Characterization of Bioactive Constituents of Ophiorrhiza rugosa var. prostrata (D.Don) & Mondal Leaves through In Vivo, In Vitro, and In Silico Approaches

Chemical Profiles and Pharmacological Properties with in Silico Studies on Elatostema papillosum Wedd

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