In Silico studio of Allicin and Trigonelling: Bioactivity and Drug-Likeness through DFT and admet analysis

Abstract

This research has been undertaken to examine the structural, electronic, and vibrational features between two phytochemicals with significant medicinal and therapeutic potential, Allicin and Trigonelline, using a quantum mechanical approach alongside ADMET analysis to assess their drug-likeness and bioactivity. The compounds were optimized by using density functional theory (DFT), employing the B3LYP functional and 6-311++G (d,p) basis set, executing the calculations with Gaussian 16. The optimized structures and parameters of these com pounds were then examined, including their electronic characteristics: Frontier orbitals, global reactivity indicators, molecular electrostatic potential of molecules, Mulliken charge distributions, and absorption spectra (UV-Vis), which were yielded with the time-dependent (TD)-DFT method at the identical level of computation while the ADMET evaluation was carried out using Swiss ADME and ProTox-3.0. The findings revealed that Allicin exhibited higher stability and a larger HOMO-LUMO gap, suggesting lower reactivity compared to Trigonelline, which demonstrated a higher dipole moment and greater electron-donating capacity, making it a strong candidate for antioxidant activity. ADMET analysis indicated that both compounds had suitable lipophilicity, solubility, and gastrointestinal absorption, with Allicin emerging as a more promising drug candidate based on radar plot analysis. Both compounds abided by Lipinski’s Rule of Five and exhibited low toxicity, backing their potential as promising drug candidates.