Staphylococcus aureus infections present a significant threat to the global healthcare system. The increasing resistance to existing antibiotics and their limited efficacy underscores the urgent need to identify new antibacterial agents with low toxicity to effectively combat various S. aureus infections. Hence, in this study, we have screened T-muurolol for possible interactions with several S. aureus-specific bacterial proteins to establish its potential as an alternative antibacterial agent. Based on its binding affinity and interactions with amino acids, T-muurolol was identified as a potential inhibitor of S. aureus lipase, dihydrofolate reductase, penicillin-binding protein 2a, D-Ala:D-Ala ligase, and ribosome protection proteins tetracycline resistance determinant (RPP TetM), which indicates its potentiality against S. aureus and its multi-drug-resistant strains. Also, T-muurolol exhibited good antioxidant and anti-inflammatory activity by showing strong binding interactions with flavin adenine dinucleotide (FAD)-dependent nicotinamide adenine dinucleotide phosphate (NAD(P)H) oxidase, and cyclooxygenase-2. Consequently, molecular dynamics (MD) simulation and recalculating binding free energies elucidated its binding interaction stability with targeted proteins. Furthermore, quantum chemical structure analysis based on density functional theory (DFT) depicted a higher energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital (E_HOMO-LUMO) with a lower chemical potential index, and moderate electrophilicity suggests its chemical hardness and stability and less polarizability and reactivity. Additionally, pharmacological parameters based on ADMET, Lipinski’s rules, and bioactivity score validated it as a promising drug candidate with high activity toward ion channel modulators, nuclear receptor ligands, and enzyme inhibitors. In conclusion, the current findings suggest T-muurolol as a promising alternative antibacterial agent that might be a potential phytochemical-based drug against S. aureus. This study also suggests further clinical research before human application.

Medicinal and aromatic plants (MAPs) are well known for their valuable secondary metabolites and diverse phytochemicals responsible for a plethora of medicinal properties such as antimicrobial, antioxidant, anti-inflammatory, anticancerous, and analgesic activities, making them essential for various industries. Therefore, this significant market demand has led to the need to improve the quality and quantity of secondary metabolites and thus develop high-quality commercial products. In this context, polyploidization is considered a sound contemporary approach that produces new genotypes, leading to the overexpression of genes involved in biosynthesizing crucial metabolites. Enhanced natural metabolite production increases the biological activities of plant extracts along with enhanced tolerance against abiotic and biotic stresses to achieve homogeneity. This improvisation in the quality and quantity of plant secondary metabolites can maximize the medicinal value of the plants. Therefore, this mini-review aims to explore the importance of enhancing biological activity in medicinal plants, summarize the progress of synthetic polyploidization as a breeding tool in MAP species, and elucidate how this technique plays an important role in improving medicinal values. This breeding strategy could significantly advance future research and industrial applications by inducing superior genotypes with enhanced genomic complexity and improving traits like increased biomass, stress tolerance, and novel biochemical pathways. So, it can be concluded that in vitro synthetic polyploidization can be an effective tool for promoting the production of more distinctive genotypes with immense medicinal properties for a variety of commercial and pharmaceutical purposes.