Insilico analysis of homocamptothecin (hCPT) analogues for anti-tumour activity Online publication date: Thu, 29-Oct-2009
by Viral Vadwai, Shine Devaraj
International Journal of Bioinformatics Research and Applications (IJBRA), Vol. 5, No. 6, 2009
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.
Online publication date: Thu, 29-Oct-2009
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