Abstract
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.
Highlights
Depression is the most widespread mental disorder and is recognized to present with heterogenous symptoms associated with a variety of psychological and biological factors [1]
We aimed to explore the bioactive phytochemicals found in E. papillosum using gas chromatography-mass spectrometry (GC-MS)
To the best of our knowledge, this is the first report describing an in silico correlation between the predicted pharmacological activities of E. papillosum and the chemical compounds that characterize its methanolic extract
Summary
Depression is the most widespread mental disorder and is recognized to present with heterogenous symptoms associated with a variety of psychological and biological factors [1]. Inflammation is the multifarious biological reaction of the vascular tissue in response to injurious stimuli, including the presence of pathogens, damaged cells, or irritants. Despite the development of recent therapies, the medical community continues to seek more potent and useful analgesics [6], which has encouraged interest in secondary metabolites derived from plants as potential sources of new drug molecules that are clinically effective. To reduce the occurrence of free-radical-induced diseases, additional information regarding the antioxidant effects of plant-derived substances must be elucidated. Because of these existing limitations, attempts are in progress to explore better replacement of these drugs. Indigenous information can contribute to the development of new drugs from medicinal plants [9,10,11,12,13]
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