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. 2021 Feb 28;27(3):97. doi: 10.1007/s00894-021-04703-6

Table 7.

PASS prediction coefficient with non-tumor cell lines based on the best phytocompound derivatives with lowest IC50 obtained after QSAR analysis

Compounds Pa* Pi** Cell line Cell line name Tissue/organ
Withaferin-A mol 61 0.254 0.071 WI-38 VA13 Embryonic lung fibroblast Lung
0.163 0.041 HUVEC Umbilical vein endothelial cell Endothelium
0.092 0.032 MT2 Lymphocyte(HTLV-producing cell line) Blood
Withaferin-A mol 64 0.226 0.088 WI-38 VA13 Embryonic lung fibroblast Lung
0.208 0.097 HEK293 Embryonic kidney fibroblast Kidney
0.143 0.050 HUVEC Umbilical vein endothelial cell Endothelium
0.085 0.043 MT2 Lymphocyte (HTLV-1 producing cell line) Blood
0.135 0.117 NHDF Fibroblast Skin