Chemical composition and pharmacological mechanism of Qingfei Paidu Decoction and Ma Xing Shi Gan Decoction against Coronavirus Disease 2019 (COVID-19): In silico and experimental study

The investigation aimed to study the in vitro and in silico antioxidant properties of Melissa officinalis subsp. officinalis essential oil (MOEO). The chemical composition of MOEO was determined using GC–MS analysis. Among 36 compounds identified in MOEO, the main were beta-cubebene (27.66%), beta-caryophyllene (27.41%), alpha-cadinene (4.72%), caryophyllene oxide (4.09%), and alpha-cadinol (4.07%), respectively. In vitro antioxidant properties of MOEO have been studied in 2,2’-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) free-radical scavenging, and inhibition of β-carotene bleaching assays. The half-maximal inhibitory concentration (IC50) for the radical scavenging abilities of ABTS and DPPH were 1.225 ± 0.011 μg/mL and 14.015 ± 0.027 μg/mL, respectively, demonstrating good antioxidant activity. Moreover, MOEO exhibited a strong inhibitory effect (94.031 ± 0.082%) in the β-carotene bleaching assay by neutralizing hydroperoxides, responsible for the oxidation of highly unsaturated β-carotene. Furthermore, molecular docking showed that the MOEO components could exert an in vitro antioxidant activity through xanthine oxidoreductase inhibition. The most active structures are minor MOEO components (approximately 6%), among which the highest affinity for the target protein belongs to carvacrol.

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Phytochemical Screening, Chemical Composition, Antimicrobial Activity and in Silico Investigation of the Essential Oil of Coleus forskohlii L. Collected from the Southwestern Region of Saudi Arabia

Journal of Essential Oil Bearing Plants ◽

10.1080/0972060x.2021.1901613 ◽

2021 ◽

Vol 24 (1) ◽

pp. 120-133

Author(s):

Abdulaziz Y. Al-Ghamdi ◽

Abdelfatah A. Fadlelmula ◽

Mohamed O.M. Abdalla ◽

Sami A. Zabin

Keyword(s):

Antimicrobial Activity ◽

Saudi Arabia ◽

Chemical Composition ◽

Essential Oil ◽

In Silico ◽

Coleus Forskohlii ◽

Phytochemical Screening

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Experimental Study of Chemical Composition of Hangzhou Soft Clay

Proceedings of the 2017 International Conference on Advanced Materials Science and Civil Engineering (AMSCE 2017) ◽

10.2991/amsce-17.2017.27 ◽

2017 ◽

Author(s):

Jieqing Huang ◽

Xingwang Liu ◽

Guoqiang Cao

Keyword(s):

Experimental Study ◽

Chemical Composition ◽

Soft Clay

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Anti-Proliferative Activity of Piper trioicum Leaf Essential Oil Based on Phytoconstituent Analysis, Molecular Docking and In Silico ADMET Approaches

Combinatorial Chemistry & High Throughput Screening ◽

10.2174/1386207325666211222113239 ◽

2021 ◽

Vol 25 ◽

Author(s):

Sudipta Jena ◽

Asit Ray ◽

Ambika Sahoo ◽

Prabhat Kumar Das ◽

Pradeep Kumar Kamila ◽

...

Keyword(s):

Molecular Docking ◽

Chemical Composition ◽

Essential Oil ◽

Essential Oils ◽

Cell Lines ◽

In Silico ◽

Proliferative Activity ◽

In Silico Admet ◽

Leaf Essential Oil ◽

Ht 29

Background: The essential oils isolated from several medicinal plants are reported to have anticancer activities. Both the essential oil and extracts of many Piper species (Piperaceae) possess potential cytotoxic effect against cancer cell lines and are being used in traditional system of medicine for the treatment of cancer. There is a need to evaluate and validate the anticancer properties of essential oils extracted from other wild species of Piper. Objective: The current research was undertaken to determine the chemical composition and investigate the anti-proliferative activity of wild growing Piper trioicum leaf essential oil. The selected five major constituents were subjected to molecular docking to identify possible modes of binding against serine/threonine-protein kinase (MST3) protein Methods: The essential oil of leaf of P. trioicum was extracted by hydro distillation method and its chemical composition was carried out by GC-FID and GC-MS. The anti-proliferative activity of the essential oil was evaluated by MTT assay against normal (3T3-L1) and various cancer (HCT 116, HT-29, PC-3 and HepG2) cell lines. Molecular docking analysis was performed using AutoDock 4.2 software. The pharmacokinetic and pharmacodynamic properties of the major constituents were determined using absorption, distribution, metabolization, excretion and toxicity (ADMET) analysis. Results: The GC-MS analysis revealed the identification of 45 constituents with δ-cadinene (19.57%), germacrene-D (8.54%), β-caryophyllene (6.84%), 1-epi-cubenol (4.83%) and α-pinene (4.52%) were found to be predominant constituents in the leaf essential oil of P. trioicum. The highest cytotoxicity of essential oil was observed against HT-29 cells (IC50 value of 33.14 µg/ml). 1-epi-cubenol and δ-Cadinene exhibited low binding energy values of -6.25 and -5.92 kcal/mol, respectively. For prediction of in silico pharmacokinetic and druglike properties of the major compounds, ADMET prediction tool was also used, the results of which came within the ideal range. Conclusion: The present findings demonstrated that P. trioicum essential oil possesses significant anti-proliferative activity and could be effective against cancer treatment.

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