A molecular docking study of anticancer drug paclitaxel and its analogues

Abstract

Present study was aimed at finding a better alternative to paclitaxel, an anticancer chemotherapeutic drug. Two targets, tubulin <img src='/image/spc_char/beta.gif' border=0>-1 chain and apoptosis regulator Bcl-2 protein (2O2F) were used in the study. Of these, structure of tubulin <img src='/image/spc_char/beta.gif' border=0>-1 chain is not known and that of Bcl-2 was taken from protein data bank with ID 2O2F. Tertiary structure model of tubulin <img src='/image/spc_char/beta.gif' border=0>-1 chain was predicted and validated. The validated 3D structure of tubulin <img src='/image/spc_char/beta.gif' border=0>-1 chain and Bcl-2 protein was taken to study their interaction with paclitaxel. Molecular docking of paclitaxel and its analogues was performed with these targets separately. Results showed that out of 84 analogues taken from PubChem, CID_44322802 had glide score of -9.62, as compared to -5.86 of paclitaxel with tubulin <img src='/image/spc_char/beta.gif' border=0>-1 chain. It was also observed that CID_ 9919057 had glide score of -9.0, as compared to -8.24 of paclitaxel with Bcl-2 protein. However, further experimental and clinical verification is needed to establish these analogues as drug.