Phytochemical Profiling, Biological Activities, and In Silico Molecular Docking Studies of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen Shoot
<i>Causonis trifolia</i> (L.) Mabb. & J.Wen, commonly known as “fox grape”, is an ethnomedicinally important twining herb of the Vitaceae family, and it is used by ethnic communities for its wide range of therapeutic properties. Our research aims to investigate the chemical compositi...
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MDPI AG
2023-03-01
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| Series: | Plants |
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| author | Samik Hazra Anindya Sundar Ray Swetarka Das Arunava Das Gupta Chowdhury Habibur Rahaman |
| author_facet | Samik Hazra Anindya Sundar Ray Swetarka Das Arunava Das Gupta Chowdhury Habibur Rahaman |
| author_sort | Samik Hazra |
| collection | DOAJ |
| description | <i>Causonis trifolia</i> (L.) Mabb. & J.Wen, commonly known as “fox grape”, is an ethnomedicinally important twining herb of the Vitaceae family, and it is used by ethnic communities for its wide range of therapeutic properties. Our research aims to investigate the chemical composition; antioxidant, anti-inflammatory, and antidiabetic activities; and mechanisms of interaction between the identified selective chemical compounds and the target proteins associated with antioxidant, anti-inflammatory, and antidiabetic effects of the optimised phenolic extract of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen, shoot (PECTS) to endorse the plant as a potential drug candidate for a future bioprospecting programme. Here, we employed the response surface methodology (RSM) with a Box–Behnken design to enrich the methanolic extract of <i>C. trifolia</i> shoot with phenolic ingredients by optimising three key parameters: solvent concentration (% <i>v/v</i>, methanol:water), extraction temperature (°C), and extraction duration (hours). From the quantitative phytochemical estimation, it was evident that the PECTS contained good amounts of phenolics, flavonoids, tannins, and alkaloids. During the HPLC analysis, we identified a total of eight phenolic and flavonoid compounds (gallic acid, catechin hydrate, chlorogenic acid, caffeic acid, p-coumaric acid, sinapic acid, coumarin, and kaempferol) and quantified their respective contents from the PECTS. The GC-MS analysis of the PECTS highlighted the presence of 19 phytochemicals. In addition, the bioactivity study of the PECTS showed remarkable potentiality as antioxidant, anti-inflammatory, and antidiabetic agents. In silico molecular docking and computational molecular modelling were employed to investigate the anti-inflammatory, antioxidant, and antidiabetic properties of the putative bioactive compounds derived from the PECTS using the GC-MS technique to understand the drug–receptor interactions, including their binding pattern. Out of the 19 phytocompounds identified by the GC-MS analysis, one compound, ergosta-5,22-dien-3-ol, acetate, (3β,22E), exhibited the best binding conformations with the target proteins involved in anti-inflammatory (e.g., Tnf-α and Cox-2), antioxidant (SOD), and antidiabetic (e.g., α-amylase and aldo reductase) activities. The nontoxic nature of this optimised extract was also evident during the in vitro cell toxicity assay against the Vero cell line and the in vivo acute toxicity study on BALB/c mice. We believe the results of the present study will pave the way for the invention of novel drugs efficacious for several ailments using the <i>C. trifolia</i> plant. |
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| spelling | doaj.art-2e91a75de8644849b6e12ced375e1ffe2023-11-17T17:23:23ZengMDPI AGPlants2223-77472023-03-01127149510.3390/plants12071495Phytochemical Profiling, Biological Activities, and In Silico Molecular Docking Studies of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen ShootSamik Hazra0Anindya Sundar Ray1Swetarka Das2Arunava Das Gupta3Chowdhury Habibur Rahaman4Ethnopharmacology Laboratory, Department of Botany, Visva-Bharati University, Santiniketan 731235, West Bengal, IndiaEthnopharmacology Laboratory, Department of Botany, Visva-Bharati University, Santiniketan 731235, West Bengal, IndiaDivision of Microbiology, CSIR-Central Drug Research Institute, Lucknow 226031, Uttar Pradesh, IndiaDivision of Microbiology, CSIR-Central Drug Research Institute, Lucknow 226031, Uttar Pradesh, IndiaEthnopharmacology Laboratory, Department of Botany, Visva-Bharati University, Santiniketan 731235, West Bengal, India<i>Causonis trifolia</i> (L.) Mabb. & J.Wen, commonly known as “fox grape”, is an ethnomedicinally important twining herb of the Vitaceae family, and it is used by ethnic communities for its wide range of therapeutic properties. Our research aims to investigate the chemical composition; antioxidant, anti-inflammatory, and antidiabetic activities; and mechanisms of interaction between the identified selective chemical compounds and the target proteins associated with antioxidant, anti-inflammatory, and antidiabetic effects of the optimised phenolic extract of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen, shoot (PECTS) to endorse the plant as a potential drug candidate for a future bioprospecting programme. Here, we employed the response surface methodology (RSM) with a Box–Behnken design to enrich the methanolic extract of <i>C. trifolia</i> shoot with phenolic ingredients by optimising three key parameters: solvent concentration (% <i>v/v</i>, methanol:water), extraction temperature (°C), and extraction duration (hours). From the quantitative phytochemical estimation, it was evident that the PECTS contained good amounts of phenolics, flavonoids, tannins, and alkaloids. During the HPLC analysis, we identified a total of eight phenolic and flavonoid compounds (gallic acid, catechin hydrate, chlorogenic acid, caffeic acid, p-coumaric acid, sinapic acid, coumarin, and kaempferol) and quantified their respective contents from the PECTS. The GC-MS analysis of the PECTS highlighted the presence of 19 phytochemicals. In addition, the bioactivity study of the PECTS showed remarkable potentiality as antioxidant, anti-inflammatory, and antidiabetic agents. In silico molecular docking and computational molecular modelling were employed to investigate the anti-inflammatory, antioxidant, and antidiabetic properties of the putative bioactive compounds derived from the PECTS using the GC-MS technique to understand the drug–receptor interactions, including their binding pattern. Out of the 19 phytocompounds identified by the GC-MS analysis, one compound, ergosta-5,22-dien-3-ol, acetate, (3β,22E), exhibited the best binding conformations with the target proteins involved in anti-inflammatory (e.g., Tnf-α and Cox-2), antioxidant (SOD), and antidiabetic (e.g., α-amylase and aldo reductase) activities. The nontoxic nature of this optimised extract was also evident during the in vitro cell toxicity assay against the Vero cell line and the in vivo acute toxicity study on BALB/c mice. We believe the results of the present study will pave the way for the invention of novel drugs efficacious for several ailments using the <i>C. trifolia</i> plant.https://www.mdpi.com/2223-7747/12/7/1495<i>Causonis trifolia</i>response surface methodologyphytochemical profilingacute toxicitymolecular docking |
| spellingShingle | Samik Hazra Anindya Sundar Ray Swetarka Das Arunava Das Gupta Chowdhury Habibur Rahaman Phytochemical Profiling, Biological Activities, and In Silico Molecular Docking Studies of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen Shoot Plants <i>Causonis trifolia</i> response surface methodology phytochemical profiling acute toxicity molecular docking |
| title | Phytochemical Profiling, Biological Activities, and In Silico Molecular Docking Studies of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen Shoot |
| title_full | Phytochemical Profiling, Biological Activities, and In Silico Molecular Docking Studies of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen Shoot |
| title_fullStr | Phytochemical Profiling, Biological Activities, and In Silico Molecular Docking Studies of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen Shoot |
| title_full_unstemmed | Phytochemical Profiling, Biological Activities, and In Silico Molecular Docking Studies of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen Shoot |
| title_short | Phytochemical Profiling, Biological Activities, and In Silico Molecular Docking Studies of <i>Causonis trifolia</i> (L.) Mabb. & J.Wen Shoot |
| title_sort | phytochemical profiling biological activities and in silico molecular docking studies of i causonis trifolia i l mabb j wen shoot |
| topic | <i>Causonis trifolia</i> response surface methodology phytochemical profiling acute toxicity molecular docking |
| url | https://www.mdpi.com/2223-7747/12/7/1495 |
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