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

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Seven promising monoterpenoids were identified, exhibiting ideal physicochemical profiles and compliance with medicinal chemistry rules.
Target prediction showed relevance to GPCRs and receptors linked to anti-inflammatory and neuromodulatory effects.
A comprehensive analysis utilized 54 molecular parameters to ensure rigorous drug-like characteristics in selected compounds.
The study emphasizes the importance of computational approaches for advancing natural product drug discovery.

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In silico evaluation identifies drug-like monoterpenoids with potential medicinal chemistry applications.

Santos et al. (2025) studied this question.

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