Docking study of ferulic acid derivates on FGFR1, ADME prediction, and QSPR analysis
DOI:
https://doi.org/10.46542/pe.2024.243.178184Keywords:
ADME, Good health, Ferulic acid, FGFR1, QSPR, Well-beingAbstract
Background: FGFR-1 is an angiogenic receptor that plays a huge role in the cancer growth pathway. Angiogenesis inhibitory drugs released have significant side effects. Therefore, research into discovering anti-angiogenic agents to achieve good health and well-being is still necessary.
Objective: To design the novel anti-angiogenic candidates from ferulic acid (FA) by docking study on FGFR1, to predict the ADME profile, and to find out the structural relationship of their pharmacokinetic properties as QSPR analysis.
Method: Autodock Tools performed a docking study. ADME prediction was conducted using SwissADME. The MLR approach determined the QSPR model.
Result: The docking results showed that FA-8 and FA-18 had the lowest free energy binding, inhibition constant, and GI absorption. The QSPR analysis obtained the equation model: Log HIA = 0,018 Log P2 + 0,069 Log P + 0,020 CMR + 0,001 Etotal + 1,771 with n = 24, correlation coefficient (r)= 0.621, p-value= 0.046 and F-value= 2.975.
Conclusion: Modifying FA on the phenolic moiety replaced by an ester increased the activity and ADME profile. The predicted bioavailability was supported by high Log P, molar refractivity (CMR), and electronic factor (Etotal). It is recommended that lipophilicity be increased to achieve better pharmacokinetic properties.
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