Pharmacokinetics and computational profiling of Spinifex littoreus : Derived bioactive compounds against the Omicron XBB.1 variant

The COVID‑19 pandemic has presented a significant global public health crisis, putting forth a pressing need for natural remedies against the virus. The present study aimed to identify potential inhibitors of viral replication from Spinifex littoreus (Burm.f.) Merr. and to assess its ability to delay the binding of human angiotensin‑converting enzyme 2 receptors with viral proteins through molecular docking. The screening of phytoconstituents from Spinifex littoreus, a coastal grass, was conducted and validated by gas chromatography‑mass spectrometry (GC‑MS) to discover potential severe acute respiratory syndrome coronavirus 2 (SARS‑CoV‑2) antagonists. A total of six different solvents were used for plant extraction via a Soxhlet apparatus followed by the qualitative estimation of secondary metabolites and quantification of major metabolites. The lead compound was then docked against the spike (S) glycoprotein of SARS‑CoV‑2 using the Autodock tool. GC‑MS analysis revealed the presence of various secondary metabolites, with phenols being the most abundant. A compound named 1-methylene‑2b‑hydroxymethyl‑3,3‑dimethyl‑4b‑(3‑methylbut‑2-enyl)-cyclohexane (SL-MHDC), eluted by both methanol and chloroform was identified as particularly abundant. Subsequently, the molecular docking of this compound against the spike (S) glycoprotein of SARS‑CoV‑2 had a binding energy of ‑4.86 kcal/mol, suggesting its potential as a therapeutic agent. On the whole, the present study demonstrates that Spinifex littoreus extracts contain beneficial compounds, particularly phenols that are effective against SARS‑CoV‑2. Further research is warranted for the validation of these findings in an experimental setup and the possible translation of this therapeutic intervention from bench to bedside.