Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights
BackgroundCamellia sinensis extracts have a rich phytochemical profile and therapeutic properties. The plant contains bioactive compounds, such as catechins, flavonoids, and phenolic acids, which are associated with various health benefits, including antioxidant, anti-inflammatory, and anticancer ac...
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Frontiers Media S.A.
2025-03-01
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2025.1555574/full |
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| author | Farouk Boudou Amal Belakredar Ahcene Keziz Huda Alsaeedi David Cornu Mikhael Bechelany Mikhael Bechelany Ahmed Barhoum Ahmed Barhoum |
| author_facet | Farouk Boudou Amal Belakredar Ahcene Keziz Huda Alsaeedi David Cornu Mikhael Bechelany Mikhael Bechelany Ahmed Barhoum Ahmed Barhoum |
| author_sort | Farouk Boudou |
| collection | DOAJ |
| description | BackgroundCamellia sinensis extracts have a rich phytochemical profile and therapeutic properties. The plant contains bioactive compounds, such as catechins, flavonoids, and phenolic acids, which are associated with various health benefits, including antioxidant, anti-inflammatory, and anticancer activities.AimTo investigate the bioactive potential of a Camellia sinensis extract, particularly its antibacterial activity against Gram-positive and Gram-negative bacteria and its drug-like properties.MethodPhenolic compounds in C. sinensis extract were identified and quantified using high-performance liquid chromatography (HPLC). Its antibacterial activity was assessed against both Gram-positive (Staphylococcus aureus) and Gram-negative bacteria (Pseudomonas aeruginosa and Escherichia coli). Drug-likeness, toxicity, and molecular properties of the identified compounds were investigated using computational approaches. Additionally, binding affinities of selected compounds were predicted via molecular docking to elucidate potential antibacterial mechanisms.ResultsHPLC identified caffeic acid (10.32 mg/g), epigallocatechin gallate (EGCG, 8.74 mg/g), syringic acid (6.21 mg/g), and quercetin (15.29 mg/g). Antibacterial activity testing revealed inhibition zones ranging from 10.62 mm for Gram-negative E. coli to 18.65 mm for Gram-positive S. aureus, comparable to gentamicin (19.42 mm). Molecular docking predicted that EGCG (−9.8 kcal/mol) was the most potent compound against Gram-negative P. aeruginosa RNase PH, followed by quercetin (−8.7 kcal/mol). Drug-likeness modeling indicated favorable profiles for most compounds, although EGCG violated Lipinski’s rule due to its molecular weight (458.4 g/mol). Density Functional Theory analysis revealed significant variations in electronic properties among the selected compounds, with quercetin exhibiting the smallest HOMO-LUMO gap (2.31 eV), suggesting high reactivity. MD simulations confirmed the stability of the EGCG-protein complex, with RMSD values (∼2.5–3.0 Å), reduced RMSF at key residues, and stable Rg (∼18–20 Å).DiscussionThe results highlight that C. sinensis is a valuable source of bioactive phenolic compounds with promising antibacterial properties against both Gram-positive and Gram-negative bacteria, particularly EGCG. Quercetin, the most abundant compound, showed better chemical stability (higher HOMO-LUMO gap), but its lower binding affinity suggests that EGCG is a more effective therapeutic candidate. Moreover, the antibacterial activity of these compounds positions them as potential alternatives to conventional antibiotics. Future research should focus on in vivo validation, structure-activity optimization, and formulation development to improve bioavailability and clinical applicability. |
| format | Article |
| id | doaj-art-3eb11ed60df549a0bd9db6ddd99b34e1 |
| institution | OA Journals |
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| publishDate | 2025-03-01 |
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| spelling | doaj-art-3eb11ed60df549a0bd9db6ddd99b34e12025-08-20T01:58:04ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462025-03-011310.3389/fchem.2025.15555741555574Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insightsFarouk Boudou0Amal Belakredar1Ahcene Keziz2Huda Alsaeedi3David Cornu4Mikhael Bechelany5Mikhael Bechelany6Ahmed Barhoum7Ahmed Barhoum8Department of Biology, Faculty of Sciences, Djillali Liabes University of Sidi-Bel-Abbes, Sidi Bel-Abbès, AlgeriaDepartment of Biotechnology, Faculty of Natural Sciences and Life, University of Mostaganem Abdelhamid Ibn Badis, Mostaganem, AlgeriaDepartment of Physics, Physics, and Chemistry of Materials Laboratory University of M’sila, M’Sila, AlgeriaDepartment of Chemistry, College of Science, King Saud University, Riyadh, Saudi ArabiaInstitut Européen des Membranes, IEM, UMR 5635, ENSCM, CNRS, University Montpellier, Montpellier, FranceInstitut Européen des Membranes, IEM, UMR 5635, ENSCM, CNRS, University Montpellier, Montpellier, FranceFunctional Materials Group, Gulf University for Science and Technology (GUST), Mubarak Al-Abdullah, KuwaitNanoStruc Research Group, Chemistry Department, Faculty of Science, Helwan University, Cairo, EgyptChemical and BioPharmaceutical Sciences, Technological University Dublin, Dublin, IrelandBackgroundCamellia sinensis extracts have a rich phytochemical profile and therapeutic properties. The plant contains bioactive compounds, such as catechins, flavonoids, and phenolic acids, which are associated with various health benefits, including antioxidant, anti-inflammatory, and anticancer activities.AimTo investigate the bioactive potential of a Camellia sinensis extract, particularly its antibacterial activity against Gram-positive and Gram-negative bacteria and its drug-like properties.MethodPhenolic compounds in C. sinensis extract were identified and quantified using high-performance liquid chromatography (HPLC). Its antibacterial activity was assessed against both Gram-positive (Staphylococcus aureus) and Gram-negative bacteria (Pseudomonas aeruginosa and Escherichia coli). Drug-likeness, toxicity, and molecular properties of the identified compounds were investigated using computational approaches. Additionally, binding affinities of selected compounds were predicted via molecular docking to elucidate potential antibacterial mechanisms.ResultsHPLC identified caffeic acid (10.32 mg/g), epigallocatechin gallate (EGCG, 8.74 mg/g), syringic acid (6.21 mg/g), and quercetin (15.29 mg/g). Antibacterial activity testing revealed inhibition zones ranging from 10.62 mm for Gram-negative E. coli to 18.65 mm for Gram-positive S. aureus, comparable to gentamicin (19.42 mm). Molecular docking predicted that EGCG (−9.8 kcal/mol) was the most potent compound against Gram-negative P. aeruginosa RNase PH, followed by quercetin (−8.7 kcal/mol). Drug-likeness modeling indicated favorable profiles for most compounds, although EGCG violated Lipinski’s rule due to its molecular weight (458.4 g/mol). Density Functional Theory analysis revealed significant variations in electronic properties among the selected compounds, with quercetin exhibiting the smallest HOMO-LUMO gap (2.31 eV), suggesting high reactivity. MD simulations confirmed the stability of the EGCG-protein complex, with RMSD values (∼2.5–3.0 Å), reduced RMSF at key residues, and stable Rg (∼18–20 Å).DiscussionThe results highlight that C. sinensis is a valuable source of bioactive phenolic compounds with promising antibacterial properties against both Gram-positive and Gram-negative bacteria, particularly EGCG. Quercetin, the most abundant compound, showed better chemical stability (higher HOMO-LUMO gap), but its lower binding affinity suggests that EGCG is a more effective therapeutic candidate. Moreover, the antibacterial activity of these compounds positions them as potential alternatives to conventional antibiotics. Future research should focus on in vivo validation, structure-activity optimization, and formulation development to improve bioavailability and clinical applicability.https://www.frontiersin.org/articles/10.3389/fchem.2025.1555574/fullantibacterial activityCamellia sinensismolecular dockingmolecular dynamicsphenolic compoundsHOMO-LUMO energy gap |
| spellingShingle | Farouk Boudou Amal Belakredar Ahcene Keziz Huda Alsaeedi David Cornu Mikhael Bechelany Mikhael Bechelany Ahmed Barhoum Ahmed Barhoum Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights Frontiers in Chemistry antibacterial activity Camellia sinensis molecular docking molecular dynamics phenolic compounds HOMO-LUMO energy gap |
| title | Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights |
| title_full | Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights |
| title_fullStr | Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights |
| title_full_unstemmed | Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights |
| title_short | Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights |
| title_sort | camellia sinensis phytochemical profiling drug likeness and antibacterial activity against gram positive and gram negative bacteria in vitro and in silico insights |
| topic | antibacterial activity Camellia sinensis molecular docking molecular dynamics phenolic compounds HOMO-LUMO energy gap |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2025.1555574/full |
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