Screening of synthesized perimidine compounds for the assessment of antimicrobial potential: in-vitro and in-silico molecular docking and molecular dynamics simulation studies

Discover Chemistry., Год журнала: 2024, Номер 1(1)

Опубликована: Окт. 9, 2024

Presently, antimicrobial resistance is a major and worldwide concern due to high rate of mutation in microorganisms, widespread use, lack efficacy drugs, low drug discovery rate. Considering the importance N-heterocycles as antibiotics, perimidine derivatives 3(a–v) have been synthesized via cyclocondensation reaction 1,8-diaminonaphthalene aryl aldehydes. Further, perimidines were screened potent agents in-vitro, in-silico, ADME MD simulation studies. All 22 studied against two-gram +ve (E. coli P. aeruginosa), −ve (S. aureus B. subtilis), two fungal (A. niger S. cerevisiae) strains using ciprofloxacin fluconazole reference drugs. The in-vitro study results showed that compounds 3e, 3h, 3l, 3m most 3(a–d), 3(g–i), 3s active subtilis compared standard. Furthermore, molecular docking studies performed Dihydrofolate reductase (PDB Id: 3SRW) from aureus, DNA gyrase 4DUH) E. coli, ERG11 gene 4LXJ). Compounds 3f, 3f/3m, 3o found bind efficiently with highest binding energy − 10.6, 9.6, 11.3kcal/mol depicting potential inhibitor 3SRW, 4DUH, 4LXJ receptor protein, respectively. drug-likeness properties SwissADME program. To further validate these findings, dynamics simulations conducted evaluate their stability. From studies, it was observed all shortlisted displayed stable within site selected proteins.

Язык: Английский

Aqueous-mediated DABCO and DABCO-ionic liquid catalysed synthesis of 3-acetylcoumarins: exploration by kinetic, electrochemical and spectroscopic studies

RSC Sustainability, Год журнала: 2024, Номер 2(12), С. 4008 - 4027

Опубликована: Янв. 1, 2024

Efficient and eco-friendly synthesis of 3-acetylcoumarins using DABCO DABCO-ionic liquid catalyst.

Язык: Английский

Coumarin-1,4-Dihydropyridine Hybrids: Synthesis, X-ray Structure, Cytotoxicity Assay, and Molecular Dynamic Simulation Studies

Journal of Molecular Structure, Год журнала: 2024, Номер unknown, С. 141155 - 141155

Опубликована: Дек. 1, 2024

Язык: Английский