Non-bonded interaction of phytochemicals satisfying ADMET properties.
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Non-bonded interactions, including hydrogen bond (conventional, hydrogen-carbon, pi-donor), hydrophobic bond (alkyl, pi-alkyl, pi-pi stacked, pi-sulfur, pi-cation, pi-sigma), and van der Waals interaction were analyzed. Moreover, the common interactive residue and interaction number with GM1 or with pentamer formation sites were reported. ctxB1 and ctxB7 exhibited similar interaction patterns, and ctxB3 showed slight distinct interaction profiles. (XLSX)
创建时间：
2026-02-02
