Green synthesis of potent anticancer and antibacterial xanthene and chromene derivatives using agar as a catalyst: Molecular docking and in silico ADMET insights
1 Department of Chemistry, University of Zabol, Zabol, Iran.
2 Department of Chemistry, University of Mazandaran, Babolsar, Iran.
Review
World Journal of Biology Pharmacy and Health Sciences, 2024, 18(03), 135–165.
Article DOI: 10.30574/wjbphs.2024.18.3.0345
Publication history:
Received on 28 April 2024; revised on 07 June 2024; accepted on 10 June 2024
Abstract:
This study presents an innovative green synthesis method for xanthene, benzoxanthene, and chromene derivatives using agar as a natural catalyst. Our method achieves high yields (up to 95%) with short reaction times (less than 1 hour) under environmentally friendly conditions and simple work-up procedures.
The docking analysis conducted provides insights into the complex binding energies, molecular interactions, and hydrogen bond energies and distances. Molecular docking studies reveal strong chemical interactions with human serum albumin (HSA) and DNA gyrase, suggesting strong anticancer and antibacterial potential with binding energies ranging from -8.5 to -9.8 kcal/mol.
In silico ADMET analysis and drug-likeness analysis confirm favorable pharmacokinetic properties, including high oral bioavailability and low toxicity. This work offers a sustainable and effective approach to developing new therapeutic agents.
Keywords:
Agar catalyst; Green chemistry; Anticancer agents; Antibacterial agents; Molecular docking; In silico ADMET
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