Chemistry and Biochemistry: Research Progress Vol. 10

The emergence of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has highlighted the urgent need for the discovery of novel antiviral agents capable of targeting multiple stages of the viral life cycle. Medicinal plants represent a valuable source of structurally diverse bioactive compounds with demonstrated antiviral potential. In the current chapter, selected phytoconstituents from Tridax procumbens were computationally screened against key SARS-CoV-2 targets, with a primary focus on the main protease (Mpro/3CLpro) and proteins involved in viral entry. A total of 22 selected phytochemicals, including flavonoids, glycosides, and other bioactive plant metabolites, were screened computationally to capture both the quantitative range and chemical diversity of T. procumbens constituents. Molecular docking analysis demonstrated that several phytoconstituents from T. procumbens exhibit favourable binding affinities and stable interactions with functionally important residues of viral proteins. Among the screened compounds, Luteolin, Bergenin, Puerarin, and Centaurin demonstrated some of the strongest binding interactions with key catalytic and functional residues of SARS-CoV-2 target proteins. Interaction analysis suggested that hydrogen bonding, hydrophobic interactions, and aromatic stacking play critical roles in stabilising ligand–protein complexes, indicating potential interference with viral replication and host cell entry. Furthermore, in silico pharmacokinetic and ADMET profiling of the lead compounds showed acceptable drug-likeness and preliminary safety profiles, supporting their potential for further development as an anti-SARS-CoV-2 therapeutic candidate.