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Abstract
Background: Our research determined in-silico physicochemical properties and pharmacokinetic behavior of curcumin and its derivatives by analysing the absorption, distribution, metabolism, excretion, and toxicity (ADMET) of each compound after an oral administration of 10 mg. These evaluations offer valuable insight into the potential behavior and suitability of these compounds for further development. We identified more acceptable pharmacokinetic compounds for future in vitro and in vivo studies of curcumin and its derivatives.
Methodology: The ADMET predictor® was used to predict the physicochemical properties of five compounds. The use of Lipinski’s rule analyzed the compounds that respected the threshold values of these principles: molecular weight of less than 500 g/mol, no more than 5 donor bonds, no more than 10 acceptor bonds, and a partition coefficient (LogP) of less than 5. If compliant, a compound will have adequate passive diffusion across cell membranes and effective absorption from the intestine to the blood. If more than 2 do not comply, poor absorption and permeability are expected. This rule is used to predict behavior of oral administration of drug. Software ADMET Predictor® version 10.4 (Simulations Plus Inc., Lancaster, CA, USA) was used as an in-silico simulation tool. All compounds were subjected to an ADMET analysis to gain insight into biopharmaceutical and pharmacokinetic properties including absorption, distribution, metabolism, excretion, and toxicity. Simulations of curcumin and its derivatives were performed with a human oral dose of 10 mg up to 36 hours. For each compound various ADMET properties were assessed: fraction absorbed (Fa%), bioavailability (F%), human volume of distribution (Vd), clearance (L/h) and others.
Results: Physicochemical results indicate that curcumin derivatives do not obey the Lipinski´s rules since more than two values did not comply, which could suggest these compounds have low absorption and permeability during passive diffusion and may require mediated active transport. ADMET properties indicate that curcumin mono-glucoside tetra acetate showed higher bioavailable fraction (Fb%). Data also suggested, some compounds could obstruct the efflux transporters that allow medications to be pumped out of cells and could be able to detect and transport them. According to the AMES test, curcumin mono-glucoside, curcumin mono-glucoside tetra acetate and curcumin di-glucoside tetra acetate were expected to not introduce AMES toxicity indicating that it is unlikely that they will result in cell mutations. Prediction profiles of curcumin derivatives presented lower volume of distribution than curcumin, inferring curcumin derivatives were absorbed less into tissues. Additionally, curcumin mono-glucoside and curcumin di-glucoside presented lower volume of distribution and a shorter half-life than other compounds. According to physicochemical and ADMET properties results, curcumin mono-glucoside showed better overall properties to continue in vitro and in vivo studies.
Conclusion: According to physicochemical and ADMET properties results, we recommend continuing in vitro and in vivo studies in the following order of priority: curcumin mono-glucoside, curcumin mono-glucoside tetra acetate, curcumin di-glucoside and curcumin. From a point of view biopharmaceutical analysis curcumin mono-glucoside, curcumin mono-glucoside tetra acetate and curcumin di-glucoside showed better biopharmaceutical properties than curcumin.
Recommended Citation
Quailes, Natasha N.; Szobody, Megan W.; Anand, Nikhilesh; and Gadad, Bharathi, "Simulations of physicochemical and ADMET properties of curcumin and its derivatives" (2025). Research Symposium. 116.
https://scholarworks.utrgv.edu/somrs/2025/posters/116
Included in
Simulations of physicochemical and ADMET properties of curcumin and its derivatives
Background: Our research determined in-silico physicochemical properties and pharmacokinetic behavior of curcumin and its derivatives by analysing the absorption, distribution, metabolism, excretion, and toxicity (ADMET) of each compound after an oral administration of 10 mg. These evaluations offer valuable insight into the potential behavior and suitability of these compounds for further development. We identified more acceptable pharmacokinetic compounds for future in vitro and in vivo studies of curcumin and its derivatives.
Methodology: The ADMET predictor® was used to predict the physicochemical properties of five compounds. The use of Lipinski’s rule analyzed the compounds that respected the threshold values of these principles: molecular weight of less than 500 g/mol, no more than 5 donor bonds, no more than 10 acceptor bonds, and a partition coefficient (LogP) of less than 5. If compliant, a compound will have adequate passive diffusion across cell membranes and effective absorption from the intestine to the blood. If more than 2 do not comply, poor absorption and permeability are expected. This rule is used to predict behavior of oral administration of drug. Software ADMET Predictor® version 10.4 (Simulations Plus Inc., Lancaster, CA, USA) was used as an in-silico simulation tool. All compounds were subjected to an ADMET analysis to gain insight into biopharmaceutical and pharmacokinetic properties including absorption, distribution, metabolism, excretion, and toxicity. Simulations of curcumin and its derivatives were performed with a human oral dose of 10 mg up to 36 hours. For each compound various ADMET properties were assessed: fraction absorbed (Fa%), bioavailability (F%), human volume of distribution (Vd), clearance (L/h) and others.
Results: Physicochemical results indicate that curcumin derivatives do not obey the Lipinski´s rules since more than two values did not comply, which could suggest these compounds have low absorption and permeability during passive diffusion and may require mediated active transport. ADMET properties indicate that curcumin mono-glucoside tetra acetate showed higher bioavailable fraction (Fb%). Data also suggested, some compounds could obstruct the efflux transporters that allow medications to be pumped out of cells and could be able to detect and transport them. According to the AMES test, curcumin mono-glucoside, curcumin mono-glucoside tetra acetate and curcumin di-glucoside tetra acetate were expected to not introduce AMES toxicity indicating that it is unlikely that they will result in cell mutations. Prediction profiles of curcumin derivatives presented lower volume of distribution than curcumin, inferring curcumin derivatives were absorbed less into tissues. Additionally, curcumin mono-glucoside and curcumin di-glucoside presented lower volume of distribution and a shorter half-life than other compounds. According to physicochemical and ADMET properties results, curcumin mono-glucoside showed better overall properties to continue in vitro and in vivo studies.
Conclusion: According to physicochemical and ADMET properties results, we recommend continuing in vitro and in vivo studies in the following order of priority: curcumin mono-glucoside, curcumin mono-glucoside tetra acetate, curcumin di-glucoside and curcumin. From a point of view biopharmaceutical analysis curcumin mono-glucoside, curcumin mono-glucoside tetra acetate and curcumin di-glucoside showed better biopharmaceutical properties than curcumin.
