Human epidermal growth factor receptor type 2 (HER2) overexpression, which has been reported to increase the
malignancy of human ovarian cancer cells and the metastatic potential of human breast cancer cells, is an important factor in
tumour formation and tumour growth. However, currently available HER2 inhibitors, such as Lapatinib, for cancer therapy
cause adverse side effects including diarrhoea, rash and possible liver toxicity. We hoped to ﬁnd novel agents that cause less
adverse side effects by performing virtual screening process on the world’s largest traditional Chinese medicine compound
database. The results thus obtained were then validated using 3D quantitative structure –activity relationship model. Top
three candidates were selected from the docking results. The top three candidates and the control both formed a hydrogen
bond with the key residue, Lys724. This showed that the candidates and the control have similar binding effects to HER2.
These candidates were investigated using comparative molecular ﬁeld analysis and comparative molecular similarity indices
analysis models. The results from these models showed high correlation coefﬁcients (r
) of 0.9547 and 0.9226, respectively.
All top three candidates had high docking scores, favourable pharmacophores and functional groups forming stable
hydrogen bonds with HER2. These properties suggested stable binding afﬁnities and favourab