Journal Articles Frontiers in Chemistry Year : 2025

Camellia sinensis phytochemical profiling, drug-likeness, and antibacterial activity against gram-positive and gram-negative bacteria: in vitro and in silico insights

Abstract

Background : Camellia 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. Aim : To 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. Method : Phenolic 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. Results : HPLC 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). Discussion : The 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.

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hal-05222902 , version 1 (25-08-2025)

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Farouk Boudou, Amal Belakredar, Ahcene Keziz, Huda Alsaeedi, David Cornu, et al.. 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, 2025, 13, pp.1555574. ⟨10.3389/fchem.2025.1555574⟩. ⟨hal-05222902⟩
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