Plant-derived therapeutic agents have been widely used due to their diverse secondary metabolites, which interact with biological receptors to treat various diseases. Among the medicinal plants of Valle del Cauca, Colombia, Pelargonium hortorum and Justicia secunda exhibit antimicrobial, antioxidant, anti-inflammatory, and antiviral properties. Pelargonium hortorum contains bioactive compounds such as coumarins, flavonoids, phenols, tannins, and essential oils, suggesting potential applications for respiratory infections. Justicia secunda is traditionally used for headaches, muscle pain, and respiratory ailments, with active compounds including flavonoids, saponins, and volatile terpenes. Given their pharmacological potential and the urgent need for effective SARS-CoV-2 therapies, this study employs in silico computer-aided drug design (CADD) to evaluate the interactions of bioactive compounds with viral target enzymes, including the spike glycoprotein and main protease.

Plant material was collected at the Universidad del Valle Yumbo campus. Samples were washed, treated with saline solution, dried at room temperature, and ground in an electric mill. Extracts were obtained using percolation with ethanol and cyclohexane phases, followed by fractionation via column chromatography. GC-MS analysis (Shimadzu QP2010) identified 10 compounds in the ethanol extract of Pelargonium hortorum and 21 in the cyclohexane extract. Justicia secunda extracts yielded 91 peaks, with 8 key compounds common to both extracts and plants.

ADME properties were assessed using SwissADME, and molecular docking was performed via SwissDock to analyze the interaction of plant compounds with SARS-CoV-2 target enzymes, including the British Alpha variant spike protein (B.1.1.7) and the main protease. GC-MS analysis revealed distinct terpene compounds, sterols, fatty acids, esters, and oxygenated nitrogenous compounds. In silico results suggest lycopene from Justicia secunda as a potential candidate for SARS-CoV-2 treatment.

Kellyn Jhoana Ramirez Adan

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