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In Silico studio of Allicin and Trigonelling: Bioactivity and Drug-Likeness through DFT and admet analysis
(Trichandra Multiple Campus, 2024) Budha, Bishal; Arjun Acharya
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.
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Bachelor of Information Management (BIM) Program and Curriculum 2010
(Curriculum Development Centre, TU, 2010) Curriculum Development Centre, TU; Not
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Post - Graduate Diploma in Buddhist Studies Curriculum 1999
(Curriculum Development Centre, TU, 1999) Curriculum Development Centre,TU; Not