title: Insilico analysis of homocamptothecin (hCPT) analogues for anti-tumour activity.
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.
authors.affiliation: Department of Biotechnology, Dr. D.Y. Patil Institute for Biotechnology and Bioinformatics, Plot No. 50, Sector 15, C.B.D. Belapur, Mumbai 400614, India. viral.vadwai@gmail.com
authors.forename: Viral
authors.initials: V
authors.lastname: Vadwai
authors.forename: Shine
authors.initials: S
authors.lastname: Devaraj
mesh_terms: D000970:Antineoplastic Agents / Q000737:chemistry / Q000494:pharmacology*; D002166:Camptothecin / Q000031:analogs & derivatives* / Q000737:chemistry / Q000494:pharmacology; D015394:Molecular Structure; D009010:Monte Carlo Method
chemical_list: D000970:Antineoplastic Agents; C120029:homocamptothecin; D002166:Camptothecin