Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB
Background: Leucas aspera (Willd.) Link, a member of the Lamiaceae family and commonly known as ''Thumbai,'' is found throughout India and has been utilized in traditional Indian medicine to treat various ailments. Purpose: This study entails methanolic extraction of Leucas asper...
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Elsevier
2025-02-01
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| Series: | Phytomedicine Plus |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S266703132400174X |
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| author | Thavasiaanatham Seenivasan Shalini Ragothaman Prathiviraj Poomalai Senthilraja |
| author_facet | Thavasiaanatham Seenivasan Shalini Ragothaman Prathiviraj Poomalai Senthilraja |
| author_sort | Thavasiaanatham Seenivasan Shalini |
| collection | DOAJ |
| description | Background: Leucas aspera (Willd.) Link, a member of the Lamiaceae family and commonly known as ''Thumbai,'' is found throughout India and has been utilized in traditional Indian medicine to treat various ailments. Purpose: This study entails methanolic extraction of Leucas aspera (Willd.) Link using a Soxhlet apparatus, followed by phytochemical screening and antioxidant activity assessment. Methods: The L. aspera methanolic leaf extract displayed a phenolic content of 100 µg/ml, consisting of 3.02 mg of gallic acid dry weight equivalents and a flavonoid content of 100 µg/ml with 3.35 mg quercetin equivalents per dry weight. The extract's free radical scavenging capabilities were at 150 µg/ml in DPPH, showing an 87 % effectiveness compared to the standard ascorbic acid 49 % inhibition capacity. The ABTS radical scavenging activity in 100 µg/ml extract measured 64.32 %, phosphomolybdate assay indicated 86.89%, and hydroxide radical scavenging capacity showed 126.72 %. Antibacterial activity was also assessed through agar well diffusion assays against Klebsiella pneumoniae, Salmonella typhi, Staphylococcus aureus, and Leucobacter sp., Where K. pneumoniae exhibits the highest zone of inhibition. The methanolic crude extract of L. aspera was further using TLC, FT-IR and HR-LC/MS to identify functional groups and phytocompound present in the extract. Results: HRLC-MS was used to conduct metabolite profiling of the methanolic crude extract of L. aspera leaves, discovering 37 positive and 43 negative compounds. To evaluate the ADMET properties and predict the drug-likeness of these 80 phytochemicals, an in silico analysis was performed. The results of this analysis revealed that only 19 of the compounds met the ADMET limitations and had suitable Log P values. Molecular docking of the 19 compounds against the SARS-CoV-2 main protease (3CLPro) protein (PDB ID: 6LU7) and spike protein receptor binding domain (SGp-RBD) protein (PDB ID: 2GHV) revealed Famprofazone and Loxtidine compounds having the highest binding affinity with LibDock scores of 105.53 and 116.70 respectively. Conclusion: Thus, our findings could serve as potential active molecules of L. aspera against this target protein. This study provides further proof of bioactive compounds produced by the L. aspera leaf extract. |
| format | Article |
| id | doaj-art-c04f52ff19f84e61831264c70db7fa4d |
| institution | Kabale University |
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| language | English |
| publishDate | 2025-02-01 |
| publisher | Elsevier |
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| series | Phytomedicine Plus |
| spelling | doaj-art-c04f52ff19f84e61831264c70db7fa4d2025-02-10T04:35:10ZengElsevierPhytomedicine Plus2667-03132025-02-0151100700Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDBThavasiaanatham Seenivasan Shalini0Ragothaman Prathiviraj1Poomalai Senthilraja2Department of Bioinformatics, Bharathidasan University, Tiruchirappalli, 620024, Tamil Nadu, IndiaDepartment of Microbiology, Pondicherry University, Puducherry, 605014, IndiaDepartment of Bioinformatics, Bharathidasan University, Tiruchirappalli, 620024, Tamil Nadu, India; Corresponding author.Background: Leucas aspera (Willd.) Link, a member of the Lamiaceae family and commonly known as ''Thumbai,'' is found throughout India and has been utilized in traditional Indian medicine to treat various ailments. Purpose: This study entails methanolic extraction of Leucas aspera (Willd.) Link using a Soxhlet apparatus, followed by phytochemical screening and antioxidant activity assessment. Methods: The L. aspera methanolic leaf extract displayed a phenolic content of 100 µg/ml, consisting of 3.02 mg of gallic acid dry weight equivalents and a flavonoid content of 100 µg/ml with 3.35 mg quercetin equivalents per dry weight. The extract's free radical scavenging capabilities were at 150 µg/ml in DPPH, showing an 87 % effectiveness compared to the standard ascorbic acid 49 % inhibition capacity. The ABTS radical scavenging activity in 100 µg/ml extract measured 64.32 %, phosphomolybdate assay indicated 86.89%, and hydroxide radical scavenging capacity showed 126.72 %. Antibacterial activity was also assessed through agar well diffusion assays against Klebsiella pneumoniae, Salmonella typhi, Staphylococcus aureus, and Leucobacter sp., Where K. pneumoniae exhibits the highest zone of inhibition. The methanolic crude extract of L. aspera was further using TLC, FT-IR and HR-LC/MS to identify functional groups and phytocompound present in the extract. Results: HRLC-MS was used to conduct metabolite profiling of the methanolic crude extract of L. aspera leaves, discovering 37 positive and 43 negative compounds. To evaluate the ADMET properties and predict the drug-likeness of these 80 phytochemicals, an in silico analysis was performed. The results of this analysis revealed that only 19 of the compounds met the ADMET limitations and had suitable Log P values. Molecular docking of the 19 compounds against the SARS-CoV-2 main protease (3CLPro) protein (PDB ID: 6LU7) and spike protein receptor binding domain (SGp-RBD) protein (PDB ID: 2GHV) revealed Famprofazone and Loxtidine compounds having the highest binding affinity with LibDock scores of 105.53 and 116.70 respectively. Conclusion: Thus, our findings could serve as potential active molecules of L. aspera against this target protein. This study provides further proof of bioactive compounds produced by the L. aspera leaf extract.http://www.sciencedirect.com/science/article/pii/S266703132400174XLeucas asperaSARS-CoV-2Bioactive compoundsHRLC-MSADMETMolecular docking |
| spellingShingle | Thavasiaanatham Seenivasan Shalini Ragothaman Prathiviraj Poomalai Senthilraja Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB Phytomedicine Plus Leucas aspera SARS-CoV-2 Bioactive compounds HRLC-MS ADMET Molecular docking |
| title | Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB |
| title_full | Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB |
| title_fullStr | Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB |
| title_full_unstemmed | Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB |
| title_short | Exploring the antimicrobial and antioxidative potential of Leucas aspera (Willd.) link: Phytochemical screening, molecular docking, and HR-LC/MS profiling against SARS-CoV-2 protein 3CLPro, Spike and RDB |
| title_sort | exploring the antimicrobial and antioxidative potential of leucas aspera willd link phytochemical screening molecular docking and hr lc ms profiling against sars cov 2 protein 3clpro spike and rdb |
| topic | Leucas aspera SARS-CoV-2 Bioactive compounds HRLC-MS ADMET Molecular docking |
| url | http://www.sciencedirect.com/science/article/pii/S266703132400174X |
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