Tyrphostin AG 528 is an inhibitor of EGFR and ErbB2 with IC₅₀s of 4.9 and 2.1 μM, respectively. Tyrphostin AG 528 (Tyrphostin B66) is a protein tyrosine kinase inhibitor, with IC₅₀s of 4.9 μM for epidermal growth factor receptors (EGFR) and 2.1 μM for ErbB2^[1]. Tyrphostin AG 528 is also an anticancer agent^[2]. IC50 & Target: IC50: 4.9 μM (EGFR), 2.1 μM (ErbB2)^[1] In Vitro: In the present study, the interaction between drug Tyrphostin AG528 and CNT(6,6-6) nanotube by Density Functional Theory (DFT) calculations in solvent water has been investigated for the first time. According to the calculations, intermolecular hydrogen bonds take place between an active position of the molecule Tyrphostin AG528 and hydrogen atoms of the nanotube which play an important role in the stability of complex CNT(6,6- 6)/Tyrphostin AG528. The non-bonded interaction effects of the molecule Tyrphostin AG528 with CNT(6,6-6) nanotube on the electronic properties, chemical shift tensors and natural charge have also been detected. The natural bond orbital (NBO) analysis suggested that the molecule Tyrphostin AG528 as an electron donor and the CNT(6,6-6) nanotube play the role of an electron acceptor at the complex CNT(6,6-6)/Tyrphostin AG528^[2].