Natural Compounds in Pinus pinaster Needles Essential Oil as an Antibacterial Agent: In Vitro and in Silico Studies DOI Open Access
Yazid Bedouh, Fares Hamoud,

Hani Belhadj

et al.

WSEAS TRANSACTIONS ON ENVIRONMENT AND DEVELOPMENT, Journal Year: 2024, Volume and Issue: 20, P. 780 - 788

Published: Dec. 12, 2024

Recently, there has been growing interest in the antimicrobial potential of natural compounds found essential oils (EOs). In this study, antibacterial activity Pinus pinaster oil (EO) was assessed against both Gram-negative and Gram-positive bacterial species using microdilution method microplates. Additionally, 18 from EO were evaluated through molecular docking for their inhibitory properties on PBP1, PBP2, PBP3—crucial enzymes development novel antibiotics. The DFT properties, drug-likeness, ADMET predictions these also investigated. results demonstrated moderate P. all tested strains, with inhibition zones ranging 11 to 16 mm. Molecular studies indicated that Terpinen-7-al most potent compound, binding highest number amino acids within active sites target enzymes, as suggested by native ligand each enzyme. Furthermore, along drug-likeness analysis, identified promising compound. Therefore, could serve a significant source molecules particularly Terpinen-7-al, which into an antibiotic treatment.

Language: Английский

Biosynthesis of Methyl (2S,3R)-2-[(Benzoylamino)methyl]-3-hydroxybutanoate in High Space-Time Yield with Immobilized Engineered Carbonyl Reductase DOI
Fanrui Meng, Bingmei Su, Juan Lin

et al.

ACS Sustainable Chemistry & Engineering, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 9, 2025

4-Acetoxy-azacyclobutanone (4AA) is a highly demanded chemical compound used in the production of Penem and Carbapenem antibiotics. However, its synthesis constrained by preparation methyl (2S,3R)-2-[(benzoylamino)methyl]-3-hydroxybutanoate [(2S,3R)-BHME]. In light stringent environmental regulations, there an urgent need to develop effective enzymatic method using 2-benzoylaminomethyl-3-oxy-butyrate ester (BOME) as substrate. This study mined carbonyl reductase AxSDR from Algoriella xinjiangensis, which asymmetrically reduces BOME (2S,3R)-BHME isopropanol (IPA) cosubstrate. The mechanisms underlying high stereoselectivity, substrate selectivity, limited activity toward were analyzed computer-aided technology. Based on these analyses, was rationally designed, leading identification triple-point variant, G94T/H145Y/Y188L (Mu3), exhibited 2-fold increase catalytic efficiency. After condition optimization, Mu3 cells able convert 300 mM BOME, achieving space-time yield 15.1 g/L/h. sustainability biosynthesis further enhanced immobilizing IPA-tolerant amino resin. immobilized enzyme Mu3-imm increased 75.3 g/(L·h) maintained at 50.2 after 100 uses. These results demonstrate significant industrial application potential reducing costs risks associated with downstream products such 4-AA, Penem,

Language: Английский

Citations

0
Natural deep eutectic solvents [BetaineCl][Lactic Acid] as efficient and sustainable catalyst for one-pot synthesis of α-aminophosphonates DOI
Ahmed Yasine Benzaim,

Zinelaabidine Cheraiet,

Samia Guezane Lakoud

et al.

Journal of the Indian Chemical Society, Journal Year: 2025, Volume and Issue: unknown, P. 101593 - 101593

Published: Jan. 1, 2025

Language: Английский

Citations

0
Tailored α-hydroxyphosphonate derivatives: Green synthesis, spectroscopic characterization, DFT analysis, and high-efficiency corrosion protection for copper in acidic media DOI
Hana Ferkous, Samia Guezane Lakoud,

Amel Sedik

et al.

Sustainable materials and technologies, Journal Year: 2025, Volume and Issue: 43, P. e01282 - e01282

Published: Feb. 7, 2025

Language: Английский

Citations

0
Synthesis, Characterization, DFT Calculations, Antimicrobial Activity, Molecular Docking, and ADMET Study of New Pyrazole-Carboxamide Derivatives DOI
Othmane Roby, Fatimazahra Kadiri, Mohamed Moutaouakil

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1322, P. 140400 - 140400

Published: Oct. 18, 2024

Language: Английский

Citations

2
Furan α-acetoxy methylphosphonates: Design and synthesis, in vitro antibacterial and antifungal activities, DFT, topology exploration (ELF, LOL, RDG) and molecular docking DOI
Samia Guezane Lakoud,

Nourhane Touil,

Houda Bouraoui

et al.

Journal of Molecular Structure, Journal Year: 2024, Volume and Issue: 1327, P. 141216 - 141216

Published: Dec. 25, 2024

Language: Английский

Citations

2
Natural Compounds in Pinus pinaster Needles Essential Oil as an Antibacterial Agent: In Vitro and in Silico Studies DOI Open Access
Yazid Bedouh, Fares Hamoud,

Hani Belhadj

et al.

WSEAS TRANSACTIONS ON ENVIRONMENT AND DEVELOPMENT, Journal Year: 2024, Volume and Issue: 20, P. 780 - 788

Published: Dec. 12, 2024

Recently, there has been growing interest in the antimicrobial potential of natural compounds found essential oils (EOs). In this study, antibacterial activity Pinus pinaster oil (EO) was assessed against both Gram-negative and Gram-positive bacterial species using microdilution method microplates. Additionally, 18 from EO were evaluated through molecular docking for their inhibitory properties on PBP1, PBP2, PBP3—crucial enzymes development novel antibiotics. The DFT properties, drug-likeness, ADMET predictions these also investigated. results demonstrated moderate P. all tested strains, with inhibition zones ranging 11 to 16 mm. Molecular studies indicated that Terpinen-7-al most potent compound, binding highest number amino acids within active sites target enzymes, as suggested by native ligand each enzyme. Furthermore, along drug-likeness analysis, identified promising compound. Therefore, could serve a significant source molecules particularly Terpinen-7-al, which into an antibiotic treatment.

Language: Английский

Citations

0