Biological Activities and Phytochemical Composition of Arum rupicola var. rupicola: An In Vitro and In Silico Study.

The phytochemical composition and biological activities of extracts obtained from the aerial parts (ARA), fruits (ARF), and rhizomes (ARR) of Arum rupicola var. rupicola (Araceae) were investigated using in vitro and in silico approaches. Phenolic and volatile profiles were characterized by HPLC and GC/MS. Antioxidant (DPPH), antimicrobial (MIC), and cytotoxic (MTT) activities were evaluated. Molecular docking, MM-GBSA, and ADME analyses were performed using Schrödinger Maestro. HPLC revealed that rutin (35,001 µg/mL) and coumaric acid (13,145 µg/mL) were the dominant phenolics in ARA, while quercetin (18,256 µg/mL) predominated in ARF. ARA showed the strongest cytotoxic activity against HL-60 cells with an IC50 value of 141 µg/mL and a selectivity index of 3.8. The strongest antimicrobial activity was observed in ARR against Bacillus cereus (MIC: 90 µg/mL). Molecular docking indicated that rutin exhibited high binding affinity toward cancer-related and antimicrobial targets, with docking scores of -9.24 and -9.32 kcal/mol against KRAS G12D and β-lactamase, respectively. ADME analysis showed that most compounds complied with Lipinski's Rule of Five. These findings highlight the potential of A. rupicola var. rupicola as a source of anticancer and antimicrobial agents.