COMPUTATIONAL ADME AND TOXICITY ASSESSMENT OF BIOACTIVE COMPOUNDS FROM CALOTROPIS PROCERA FLOWERS
Abstract
This study applies computational ADME and toxicity tools to ten major bioactive compounds from the crude methanol extract of Calotropis procera flowers to assess their drug-likeness and pharmacokinetic suitability. All compounds satisfied key size and hydrogen-bonding criteria, but most showed very high lipophilicity and poor predicted aqueous solubility. The modeling further indicated heterogeneous gastrointestinal absorption, blood–brain barrier penetration in some molecules, and consistent inhibition of CYP1A2 with additional CYP2C9 inhibition by selected compounds, implying herb–drug interaction risks. Overall, 9-tetradecenal emerged as the most promising oral candidate, whereas highly lipophilic fatty acid derivatives may require structural optimization or advanced formulations to overcome solubility and safety liabilities.
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