Authors: Viral Vadwai, Shine Devaraj
Addresses: Department of Biotechnology, Dr. D.Y. Patil Institute for Biotechnology and Bioinformatics, Plot No. 50, Sector 15, C.B.D. Belapur, Mumbai 400614, India. ' Department of Bioinformatics, Dr. D.Y. Patil Institute for Biotechnology and Bioinformatics, Plot No. 50, Sector 15, C.B.D. Belapur, Mumbai 400614, India
Abstract: Cancer being a leading cause of death, the development of anti-cancer drugs like Camptothecin (CPT) has been promoted. CPT has lactone ring instability and lacks lipophilicity resulting in drug efflux. Owing to these limitations, homocamptothecin (hCPT), a CPT analogue was developed, which due to seven membered beta-hydroxylactone ring has better lipophilicity leading to reduced drug efflux. Analogues of hCPT were designed and docked into catalytic site of 1t8i (PDB id) protein (top-I). The docking energies and formation of hydrogen-bonds between the analogue and protein were compared with the original hCPT. Further, ADME properties, LogP and IC50 values were determined computationally.
Keywords: hCPT analogues; homocamptothecin; top I; topoisomerase I; logP; IC50; ADME; insilico analysis; anti-tumour activity; anti-cancer drugs; cancer; drug efflux; proteins.
International Journal of Bioinformatics Research and Applications, 2009 Vol.5 No.6, pp.603 - 615
Published online: 29 Oct 2009 *Full-text access for editors Access for subscribers Purchase this article Comment on this article