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- W4285329423 abstract "In cruciferous vegetables such as broccoli, sulfur-rich isothiocyanates, most notably sulforaphane (SFN), has shown anti-cancer properties, including cell cycle regulation, inducing apoptosis, and metastasis. Sulforaphane is a natural antioxidant that regulates several signal transduction pathways controlling oxidative stress, cellular defense, and cardiovascular disease. This paper attempts to elucidate the most drug-like SFN derivative through computational methods, including molecular docking, Quantitative Structure-Activity Relationship (QSAR), and absorption, distribution, metabolism, and excretion (ADME) analysis. From our studies, we can conclude that phenylethyl isothiocyanate (PEITC) has the most therapeutic potential out of a small set of 7 SFN derivatives. It is a confirmed lead-like compound by testing QSAR descriptors, notably the Dragon consensus drug-like score and lead-like score 2. PEITC also proves to be the most bioavailable derivative, as it is predicted to have high gastrointestinal absorption (GIA) and blood-brain barrier (BBB) permeability. In addition, it is in the optimal range for 5 out of 6 bioavailability properties proposed by the Abbot Bioavailability Score1. Lastly, from docking studies, PEITC had the highest average binding affinity overall, meaning that it holds a vital role in cancer prevention through molecular mechanisms." @default.
- W4285329423 created "2022-07-14" @default.
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- W4285329423 date "2021-11-30" @default.
- W4285329423 modified "2023-09-30" @default.
- W4285329423 title "Identifying promising anticancer Sulforaphane derivatives using QSAR, Docking, and ADME studies" @default.
- W4285329423 doi "https://doi.org/10.47611/jsrhs.v10i4.2247" @default.
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