Green Synthesis, Drug Design, In Vitro Antibacterial and Antioxidant Activities, DFT Analysis, and MD Analyses of Two N‐Naphthoyl Benzoxazolone and Benzothiazolone Derivatives DOI
Hanene Nessaibia, Oussama Khaoua,

Faouzi Guenadil

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(20)

Опубликована: Май 1, 2025

Abstract This study presents the synthesis of N‐naphthoyl‐2(3H)‐benzoxazolone ( 4a ) and N‐naphthoyl‐2(3H)‐benzothiazolone 4b using an eco‐friendly method with montmorillonite K10 as a catalyst under ultrasound irradiation. The approach follows green chemistry principles offers sustainable route for drug development. reactions produced high yields in short time. Structural confirmation was achieved through FT‐IR, NMR, GC‐MS. In vitro antibacterial tests showed that , being more reactive, is potent against Bacillus cereus Salmonella typhimurium . Its smaller HOMO‐LUMO gap energy higher electron affinity enhance its interactions bacterial cells. Additionally, exhibited slightly better antioxidant activity than DPPH assay. Molecular docking studies strong binding to nitric oxide synthase (1M8D) dihydropteroate (3TZF) enzymes. DFT analyses revealed valuable insights into their chemical reactivity, while SwissADME analysis highlighted favorable physicochemical properties. Further optimization, solubility improvements, vivo testing are needed fully explore therapeutic potential.

Язык: Английский

Drug design, Green Synthesis, In-vitro Antibacterial and Antifungal Activities, Computational Investigation, and Molecular Docking Studies of Novel Spiro-Indoline-Pyrano-Pyrimidine and Pyrazolo Derivatives. DOI

Faiza Boukezzoula,

Oussama Khaoua,

Nora Chouha

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 141684 - 141684

Опубликована: Фев. 1, 2025

Язык: Английский

Процитировано

2
Thiazolidine Derivatives as Promising Prostate Cancer Agents: Design, Synthesis, In Vitro Evaluation, DFT, ADME, POM, Docking, and Toxicity Studies DOI

Hamsa Hussein Al-Hujaj,

Ahmed A. Majed,

Qeaser R. Abdalzahra

и другие.

Journal of Molecular Structure, Год журнала: 2025, Номер unknown, С. 142544 - 142544

Опубликована: Апрель 1, 2025

Язык: Английский

Процитировано

0
Exploration of Transition Metal-Hydride compounds: Molecular Structure, Electronic Properties, Nonlinear Optical Characteristics, and Reactivity of Cp-Based binuclear ruthenium complexes DOI

Housny Maddi,

Abdelatif Messaoudi, Oussama Khaoua

и другие.

Journal of Organometallic Chemistry, Год журнала: 2025, Номер unknown, С. 123709 - 123709

Опубликована: Май 1, 2025

Язык: Английский

Процитировано

0
Green Synthesis, Drug Design, In Vitro Antibacterial and Antioxidant Activities, DFT Analysis, and MD Analyses of Two N‐Naphthoyl Benzoxazolone and Benzothiazolone Derivatives DOI
Hanene Nessaibia, Oussama Khaoua,

Faouzi Guenadil

и другие.

ChemistrySelect, Год журнала: 2025, Номер 10(20)

Опубликована: Май 1, 2025

Abstract This study presents the synthesis of N‐naphthoyl‐2(3H)‐benzoxazolone ( 4a ) and N‐naphthoyl‐2(3H)‐benzothiazolone 4b using an eco‐friendly method with montmorillonite K10 as a catalyst under ultrasound irradiation. The approach follows green chemistry principles offers sustainable route for drug development. reactions produced high yields in short time. Structural confirmation was achieved through FT‐IR, NMR, GC‐MS. In vitro antibacterial tests showed that , being more reactive, is potent against Bacillus cereus Salmonella typhimurium . Its smaller HOMO‐LUMO gap energy higher electron affinity enhance its interactions bacterial cells. Additionally, exhibited slightly better antioxidant activity than DPPH assay. Molecular docking studies strong binding to nitric oxide synthase (1M8D) dihydropteroate (3TZF) enzymes. DFT analyses revealed valuable insights into their chemical reactivity, while SwissADME analysis highlighted favorable physicochemical properties. Further optimization, solubility improvements, vivo testing are needed fully explore therapeutic potential.

Язык: Английский

Процитировано

0