Computational Profiling of Monoterpenoid Phytochemicals: Insights for Medicinal Chemistry and Drug Design Strategies

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In silico analysis identified structurally diverse monoterpenoids with favorable drug-like properties, suggesting potential in medicinal chemistry.

Seven top-performing monoterpenoids exhibited ideal physicochemical profiles, maximizing absorption and minimizing toxicity.
Computational tools assessed 1175 compounds, narrowing down based on 54 molecular parameters for drug design efficacy.
Filtering process ensured strict adherence to medicinal chemistry rules, paving the way for viable drug candidates.
Findings emphasize the role of multi-parameter analysis in uncovering promising natural products for therapeutic use.

Santos et al. (2025) studied this question.

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In silico analysis identified structurally diverse monoterpenoids with favorable drug-like properties, suggesting potential in medicinal chemistry.