Natural Products and Their Derivatives with Antibacterial, Antioxidant and Anticancer Activities

Vuong, Thu V.

doi:10.3390/antibiotics10010070

Cited by 15 publications

(7 citation statements)

References 13 publications

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“…This approach can decrease the time and cost associated with experimentation and enhance research output [ 59 , 60 ]. A majority of medicines available today are sourced from nature or natural chemicals [ 26 , 65 ]. Furthermore, the effectiveness of natural compounds in fighting bacterial pathogens is described in scientific literature [ 65 , 66 ].…”

Section: Discussionmentioning

confidence: 99%

Identification of histidine kinase inhibitors through screening of natural compounds to combat mastitis caused by Streptococcus agalactiae in dairy cattle

Pathak,

Kim

2023

J Biol Eng

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Background Mastitis poses a major threat to dairy farms globally; it results in reduced milk production, increased treatment costs, untimely compromised genetic potential, animal deaths, and economic losses. Streptococcus agalactiae is a highly virulent bacteria that cause mastitis. The administration of antibiotics for the treatment of this infection is not advised due to concerns about the emergence of antibiotic resistance and potential adverse effects on human health. Thus, there is a critical need to identify new therapeutic approaches to combat mastitis. One promising target for the development of antibacterial therapies is the transmembrane histidine kinase of bacteria, which plays a key role in signal transduction pathways, secretion systems, virulence, and antibiotic resistance. Results In this study, we aimed to identify novel natural compounds that can inhibit transmembrane histidine kinase. To achieve this goal, we conducted a virtual screening of 224,205 natural compounds, selecting the top ten based on their lowest binding energy and favorable protein–ligand interactions. Furthermore, molecular docking of eight selected antibiotics and five histidine kinase inhibitors with transmembrane histidine kinase was performed to evaluate the binding energy with respect to top-screened natural compounds. We also analyzed the ADMET properties of these compounds to assess their drug-likeness. The top two compounds (ZINC000085569031 and ZINC000257435291) and top-screened antibiotics (Tetracycline) that demonstrated a strong binding affinity were subjected to molecular dynamics simulations (100 ns), free energy landscape, and binding free energy calculations using the MM-PBSA method. Conclusion Our results suggest that the selected natural compounds have the potential to serve as effective inhibitors of transmembrane histidine kinase and can be utilized for the development of novel antibacterial veterinary medicine for mastitis after further validation through clinical studies.

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Section: Discussionmentioning

confidence: 99%

Identification of histidine kinase inhibitors through screening of natural compounds to combat mastitis caused by Streptococcus agalactiae in dairy cattle

Pathak,

Kim

2023

J Biol Eng

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“…In recent years, the research and development of antioxidants has become an important research topic worldwide. However, synthetic chemical antioxidants have some potential health hazards; therefore, the antioxidants prepared by the modification of natural products have attracted much attention [10][11][12].…”

Section: Introductionmentioning

confidence: 99%

Synthesis and Antioxidant Activity of (E) ω-Formylcamphene-Based Thiazole Hydrazone Derivatives

Chang¹,

Ding²,

Zhong³

et al. 2023

Journal of Renewable Materials

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E) ω-formylcamphene was synthesized from α-pinene, the main component of turpentine, and then reacted with thiosemicarbazide to obtain (E) ω-formylcamphene thiosemicarbazide 3, which was reacted with 14 α-bromoacetophenone compounds to obtain 14 (E) ω-formylcamphene thiazole hydrazone compounds 5a-5n; the yields were all above 80%. The structures of the target compounds were characterized by IR, 1 H-NMR, 13 C-NMR, and HR-MS analyses. Then, 500, 250, 125, 62.5, and 31.25 mg/L drug solutions were prepared. Free radical scavenging experiments of 1, 1-diphenyl-2-picrylhydrazyl (DPPH) and 2, 2-bis (3-ethyl-benzothiazole-6-sulfonic acid) diammonium salt (ABTS) were carried out with Trolox and L-ascorbic acid as the control samples. The scavenging rates of 14 compounds for DPPH and ABTS free radicals were obtained; the IC 50 values of scavenging free radicals were fitted using SPSS software. The results show that 14 (E) ω-formylcamphene-based thiazole hydrazone compounds exhibited good scavenging effects on the two free radicals, especially when the concentration of the drug solution was 125 and 62.5 mg/L; most compounds exceeded the scavenging efficiency of Trolox and L-ascorbic acid.

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“…Experimental methods for characterizing antioxidants are diverse in terms of their structure or reactivity, and it should be additionally noted that the reactivity of antioxidants is usually defined as the overlap between their acidity, scavenging capacity, and nucleophilicity. Two-dimensional nuclear magnetic resonance (2D NMR) [14][15][16][17] (attenuated total internal reflection), Fourier-transformed infrared spectroscopy (ATR-]FTIR) [18][19][20][21], and colorimetric-based spectroscopy (the most appropriate method is UV/Vis) [22][23][24][25] are sufficient methods to determine the structure and content of antioxidants. However, it is advantageous to add that these methods are usually well combined with chromatographic methods and mass spectrometry (MS) [22,26] to properly determine antioxidant activity and perform mechanistic analyses of how antioxidants act at various biological sites.…”

Section: Introductionmentioning

confidence: 99%

Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol

2023

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Antioxidants are various types of compounds that represent a link between biology and chemistry. With the development of theoretical and computational methods, antioxidants are now being studied theoretically. Here, a novel method is presented that aims to reduce the estimated wall times for DFT calculations that result in the same or higher degree of accuracy in the second derivatives over energy than is the case with the regular computational route (i.e., optimizing the reaction system at a lower model and then recalculating the energies at a higher level of theory) by applying the inversion of theory level to the universal chemical scavenger model, i.e., phenol. The resulting accuracy and wall time obtained with such a methodological setup strongly suggest that this methodology could be generally applied to antioxidant thermodynamics for some costly DFT methods with relative absolute deviation.

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Natural Products and Their Derivatives with Antibacterial, Antioxidant and Anticancer Activities

Abstract: Natural products and their derivatives have been commonly used in our daily life, as they play important roles in boosting immune systems and fighting diseases [...]

Cited by 15 publications

References 13 publications

Identification of histidine kinase inhibitors through screening of natural compounds to combat mastitis caused by Streptococcus agalactiae in dairy cattle

Identification of histidine kinase inhibitors through screening of natural compounds to combat mastitis caused by Streptococcus agalactiae in dairy cattle

Synthesis and Antioxidant Activity of (E) ω-Formylcamphene-Based Thiazole Hydrazone Derivatives

Inversion Theory Leveling as a New Methodological Approach to Antioxidant Thermodynamics: A Case Study on Phenol

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