Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 141099 - 141099
Опубликована: Дек. 1, 2024
Язык: Английский
Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 141099 - 141099
Опубликована: Дек. 1, 2024
Язык: Английский
Journal of Molecular Liquids, Год журнала: 2025, Номер unknown, С. 127064 - 127064
Опубликована: Фев. 1, 2025
Язык: Английский
Процитировано
1Journal of Molecular Structure, Год журнала: 2024, Номер 1323, С. 140711 - 140711
Опубликована: Ноя. 10, 2024
Язык: Английский
Процитировано
8Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер 749, С. 151358 - 151358
Опубликована: Янв. 19, 2025
To address microbial infections and combat drug resistance, we designed, synthesized, evaluated three novel s-triazine clubbed pharmacophores: 1-acetylpyrazoline (5a-e), 2-aminopyrimidine (6a-e), 1,5-benzodiazepine (7a-e). These were derived from chalcone (4a-e), showing improved pharmacological profiles. The compounds underwent characterization by FTIR, NMR, Mass Spectroscopy, their antimicrobial activities, along with structure-activity relationships (SAR), assessed using in silico vitro methods. Among the tested compounds, 5c, 5e, 6d, 7a, 7d, 7e demonstrated significant antibacterial activities MIC values between 50 62.5 μg/mL against Staphylococcus aureus, Streptococcus pyogenes, Escherichia coli, Pseudomonas aeruginosa, which indicates therapeutic potential. Similarly, 5b, 6a, 6c, 7b, 7c exhibited vigorous antifungal Candida albicans, Aspergillus niger, clavatus, indicating broad-spectrum efficacy. Moreover, antitubercular potential of was Mycobacterium tuberculosis H37Rv strain, identifying 7d as promising antimycobacterial agents. Molecular docking molecular dynamics simulation analyses indicated excellent binding energies stable complexes for 6e, selected proteins E. tuberculosis, albicans after 40 ns MD simulation. Compound 7a shows best activity, while 6c possessed properties both analyses. desirable experiment, synthesized compounds' efficacy various bacterial fungal species.
Язык: Английский
Процитировано
1Inorganic Chemistry Communications, Год журнала: 2024, Номер 169, С. 113128 - 113128
Опубликована: Сен. 6, 2024
Язык: Английский
Процитировано
4International Journal of Quantum Chemistry, Год журнала: 2024, Номер 124(21)
Опубликована: Окт. 26, 2024
ABSTRACT Breast cancer is a leading cause of cancer‐related morbidity and mortality among women globally. It arises from the abnormal proliferation cells within breast tissue can manifest in several subtypes, classified by expression hormone receptors. The main objective this work to assess effect solvent on 2‐methoxy‐4‐allylphenol's (2M4AP) quantum chemical calculations ability 2M4AP bind with proteins associated cancer. non‐toxic nature was initially validated through drug‐likeness studies it complies Lipinski's criteria. optimization structure carried out gas liquid phase DFT technique B3LYP/6‐311++G (d, p) level. Then electronic spectrum calculated TD‐DFT transition determined be n → σ *. steadiness, charge dispersal properties were assessed band energy value 5.58 eV (gas) 5.64 (liquid), exhibiting stable confirmation structure. Topological characteristics exhibited intermolecular connections along features. From simulated results, (water) very minimal both phase. Further, docking studies, highest binding score −7.3 kcal/mol progesterone receptor, confirming better react hormone‐positive Ramachandran plot confirms stability interacted amino acids ligand molecule. Thus, considered as potent candidate for treatment after clinical studies.
Язык: Английский
Процитировано
3Biochemical and Biophysical Research Communications, Год журнала: 2025, Номер 751, С. 151356 - 151356
Опубликована: Фев. 1, 2025
Язык: Английский
Процитировано
0Current Pharmaceutical Analysis, Год журнала: 2025, Номер unknown
Опубликована: Апрель 1, 2025
Язык: Английский
Процитировано
0Structural Chemistry, Год журнала: 2025, Номер unknown
Опубликована: Май 7, 2025
Язык: Английский
Процитировано
0Structural Chemistry, Год журнала: 2025, Номер unknown
Опубликована: Июнь 3, 2025
Язык: Английский
Процитировано
0Journal of Fluorescence, Год журнала: 2025, Номер unknown
Опубликована: Июнь 4, 2025
Язык: Английский
Процитировано
0