Antibacterial activity of Barbatimão (
 Stryphnodendron adstringens
 ) against
 Staphylococcus aureus
 :
 in vitro
 and
 in silico
 studies

Trevisan, Daliah Alves Coelho; Silva, P V da; Farias, André Borges; Campanerut‐Sá, Paula Aline Zanetti; Ribeiro, Taísa Dalla Valle Rörig; Faria, Daniella Renata; Mendonça, Patrícia Souza Bonfim de; Mello, João Carlos Palazzo de; Seixas, Flávio Augusto Vicente; Mikcha, Jane Martha Graton

doi:10.1111/lam.13317

Cited by 15 publications

(9 citation statements)

References 73 publications

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“…The binding affinity values, represented by ΔG, were used to indicate the preference of the compound towards the target in comparison to a known inhibitor. Specifically, this method was utilized to investigate the binding affinities of the 12 compounds present in the essential oil towards four proteins related to bactericidal/bacteriostatic activity, namely DNA Gyrase Topoisomerase II, Enoyl-Acyl Carrier Protein Reductase, Glucosamine-6-Phosphate Synthase, and Penicillin Binding Protein 3 (PDB IDs: 1KZN, 3GNS, 2VF5, and 3VSL, respectively) [ 34 , 35 , 36 , 37 , 38 , 39 ]. In addition, two proteins related to antifungal activity, Cytochrome P450 14 Alpha-Sterol Demethylase (PDB ID: 1EA1) and N-Myristoyl Transferase (PDB ID: 1IYL), were selected for examination [ 34 , 35 ].…”

Section: Resultsmentioning

confidence: 99%

“…Furthermore, relevant target proteins were identified from the existing literature to explore the possible mechanisms of action of the compounds discovered in PVEO. The study focused on four antibacterial proteins, namely DNA Gyrase Topoisomerase II (PDB ID: 1KZN), Enoyl-Acyl Carrier Protein Reductase (PDB ID: 3GNS), Glucosamine-6-Phosphate Synthase (PDB ID: 2VF5), and Penicillin Binding Protein 3 (PDB ID: 3VSL) [ 35 , 36 , 37 , 38 , 39 ], as well as two antifungal target proteins, namely Cytochrome P450 14 α-Sterol Demethylase (PDB ID: 1EA1) and N-Myristoyl Transferase (PDB ID: 1IYL) [ 34 , 35 ]. Moreover, the study selected four protein structures as antioxidant proteins, namely lipoxygenase, CYP2C9, NADPH oxidase, and bovine serum albumin (PDB IDs: 1N8Q, 1OG5, 2CDU, and 4JK4, respectively) [ 65 , 81 ].…”

Section: Methodsmentioning

confidence: 99%

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Assessment of the Antioxidant and Antimicrobial Potential of Ptychotis verticillata Duby Essential Oil from Eastern Morocco: An In Vitro and In Silico Analysis

et al. 2023

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Ptychotis verticillata Duby, referred to as Nûnkha in the local language, is a medicinal plant that is native to Morocco. This particular plant is a member of the Apiaceae family and has a longstanding history in traditional medicine and has been utilized for therapeutic purposes by practitioners for generations. The goal of this research is to uncover the phytochemical makeup of the essential oil extracted from P. verticillata, which is indigenous to the Touissite region in Eastern Morocco. The extraction of the essential oil of P. verticillata (PVEO) was accomplished through the use of hydro-distillation via a Clevenger apparatus. The chemical profile of the essential oil was then determined through analysis utilizing gas chromatography–mass spectrometry (GC/MS). The study findings indicated that the essential oil of P. verticillata is composed primarily of Carvacrol (37.05%), D-Limonene (22.97%), γ-Terpinene (15.97%), m-Cymene (12.14%) and Thymol (8.49%). The in vitro antioxidant potential of PVEO was evaluated using two methods: the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical trapping assay and the ferric reducing antioxidant power (FRAP) method. The data demonstrated considerable radical scavenging and relative antioxidative power. Escherichia coli, Staphylococcus aureus, Listeria innocua, and Pseudomonas aeruginosa were the most susceptible bacterial strains tested, while Geotrichum candidum, Candida albicans, and Rhodotorula glutinis were the most resilient fungi strains. PVEO had broad-spectrum antifungal and antibacterial properties. To elucidate the antioxidative and antibacterial characteristics of the identified molecules, we applied the methodology of molecular docking, a computational approach that forecasts the binding of a small molecule to a protein. Additionally, we utilized the Prediction of Activity Spectra for Substances (PASS) algorithm; Absorption, Distribution, Metabolism, and Excretion (ADME); and Pro-Tox II (to predict the toxicity in silico) tests to demonstrate PVEO’s identified compounds’ drug-likeness, pharmacokinetic properties, the anticipated safety features after ingestion, and the potential pharmacological activity. Finally, our findings scientifically confirm the ethnomedicinal usage and usefulness of this plant, which may be a promising source for future pharmaceutical development.

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Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Assessment of the Antioxidant and Antimicrobial Potential of Ptychotis verticillata Duby Essential Oil from Eastern Morocco: An In Vitro and In Silico Analysis

et al. 2023

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“…To explore the possible therapeutic characteristics of P. lentiscus extract, we employed molecular docking techniques to anticipate the antioxidant, antibacterial, and antifungal features of the seven phytocompounds present in the extract ( Figure 2 , Table 1 ). Our research approach was based on established methods previously described in the literature [ 34 , 35 , 36 , 37 , 38 , 39 ]. We acquired the three-dimensional (3D) configurations of the molecules from PubChem in March 2023 and converted them into a “pdb” file via the PyMol program.…”

Section: Methodsmentioning

confidence: 99%

Pharmacological Properties of Chemically Characterized Extracts from Mastic Tree: In Vitro and In Silico Assays

Ouahabi,

Loukili,

Elbouzidi

et al. 2023

Life

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The mastic tree, scientifically known as Pistacia lentiscus, which belongs to the Anacardiaceae family, was used in this study. The aim of this research was to analyze the chemical composition of this plant and assess its antioxidant and antibacterial properties using both laboratory experiments and computer simulations through molecular docking, a method that predicts the binding strength of a small molecule to a protein. The soxhlet method (SE) was employed to extract substances from the leaves of P. lentiscus found in the eastern region of Morocco. Hexane and methanol were the solvents used for the extraction process. The n-hexane extract was subjected to gas chromatography-mass spectrometry (GC/MS) to identify its fatty acid content. The methanolic extract underwent high-performance liquid chromatography with a diode-array detector (HPLC-DAD) to determine the presence of phenolic compounds. Antioxidant activity was assessed using the DPPH spectrophotometric test. The findings revealed that the main components in the n-hexane extract were linoleic acid (40.97 ± 0.33%), oleic acid (23.69 ± 0.12%), and palmitic acid (22.83 ± 0.10%). Catechin (37.05 ± 0.15%) was identified as the predominant compound in the methanolic extract through HPLC analysis. The methanolic extract exhibited significant DPPH radical scavenging, with an IC50 value of 0.26 ± 0.14 mg/mL. The antibacterial activity was tested against Staphylococcus aureus, Listeria innocua, and Escherichia coli, while the antifungal activity was evaluated against Geotrichum candidum and Rhodotorula glutinis. The P. lentiscus extract demonstrated notable antimicrobial effects. Additionally, apart from molecular docking, other important factors, such as drug similarity, drug metabolism and distribution within the body, potential adverse effects, and impact on bodily systems, were considered for the substances derived from P. lentiscus. Scientific algorithms, such as Prediction of Activity Spectra for Substances (PASS), Absorption, Distribution, Metabolism, Excretion (ADME), and Pro-Tox II, were utilized for this assessment. The results obtained from this research support the traditional medicinal usage of P. lentiscus and suggest its potential for drug development.

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“…Several Stryphnodendron species have been the focus of chemical studies to identify their chemical composition, and to assess the natural products responsible for the reported biological activities, such as anti-inflammatory and antimicrobial [ 3 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 , 26 , 27 , 28 , 29 ]. The many uses of these plants in Brazilian folk medicine point to them as possible sources of bioactive compounds [ 30 , 31 ].…”

Section: Discussionmentioning

confidence: 99%

“…A total of 20 g of powder was extracted with 100 mL of H 2 O/Acetone (3:7) in an ultrasound bath, Branson 2510 (Danbury, CT, USA), for 40 min at 25 °C as previously reported [ 28 ]. The liquid was vacuum filtered, and the solvent was reduced under vacuum in a rotary evaporator Büchi Syncore (Flawil, Switzerland).…”

Section: Methodsmentioning

confidence: 99%

Feature-Based Molecular Network-Guided Dereplication of Natural Bioactive Products from Leaves of Stryphnodendron pulcherrimum (Willd.) Hochr

et al. 2021

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Stryphnodendron pulcherrimum is a species known to have a high content of tannins. Accordingly, its preparations are used in southern Pará, Brazil, for their anti-inflammatory and antimicrobial activities, but so far, its chemical profile composition remains essentially unknown. We herein describe the compounds present in a hydro-acetonic extract from S. pulcherrimum leaves as revealed by dereplication via ultra-high performance liquid chromatography coupled to high-resolution mass spectrometry. The data were combined with spectral organization, spectral matching through the Global Natural Products Social platform, in silico annotation and taxonomical ponderation. Several types of phenolic compounds were identified such as gallic acids, flavan-3-ols and flavone-like compounds. From these, 5 have been recently reported by our group, whereas 44 are reported here for the first time in this tree species, and 41 (out of 49) for this genus. The results highlight the possible role of Stryphnodendron pulcherrimum as a renewable source for natural bioactive products with potential pharmaceutical applications.

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Antibacterial activity of Barbatimão ( Stryphnodendron adstringens ) against Staphylococcus aureus : in vitro and in silico studies

Cited by 15 publications

References 73 publications

Assessment of the Antioxidant and Antimicrobial Potential of Ptychotis verticillata Duby Essential Oil from Eastern Morocco: An In Vitro and In Silico Analysis

Assessment of the Antioxidant and Antimicrobial Potential of Ptychotis verticillata Duby Essential Oil from Eastern Morocco: An In Vitro and In Silico Analysis

Pharmacological Properties of Chemically Characterized Extracts from Mastic Tree: In Vitro and In Silico Assays

Feature-Based Molecular Network-Guided Dereplication of Natural Bioactive Products from Leaves of Stryphnodendron pulcherrimum (Willd.) Hochr

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