Microwave-Assisted Synthesis of Oxaphospholene-2-Oxide Derivatives: Biological Evaluation, and In Silico Studies

A practical and efficient approach was developed for the synthesis of novel 1,2-oxaphospholene-2-oxide derivatives, a class of oxygen- and phosphorus-containing heterocycles. This one pot method, performed under microwave (MW) irradiation using provides a rapid and eco-compatible route to access these novel structures. The synthesized compounds were structurally confirmed through ¹H, ^{1 3}C, ³¹P NMR, IR, and MS analyses. Their biological potential was explored through antimicrobial and antioxidant evaluations. Several derivatives exhibited promising antibacterial and antifungal activities, particularly in inhibiting microbial growth and biofilm formation, while 2,2-diphenyl-1-pycrilhydrazyl (DPPH) assays revealed moderate to strong antioxidant activity. Complementary in silico studies, including molecular docking, provided insights into the binding affinities and possible interaction modes of the compounds with biological targets. Density functional theory (DFT) calculations further elucidated electronic structures and reactive sites, while ADMET (Absorption, Distribution, Metabolism, Toxicity) predictions using SwissADME highlighted favorable pharmacokinetic and drug-likeness properties.