QSAR Modeling on Benzo[c]phenanthridine Analogues as Topoisomerase I Inhibitors and Anti-cancer Agents

Khac-Minh Thai, Quang-Huynh Bui, Thanh-Dao Tran, Thi-Ngoc-Phuong Huynh
2012 Molecules  
predictive results Model 1. 2D QSAR model on RPMI8402 cytotoxicity Model 2. 2D QSAR model on CPTK5 cytotoxicity Model 3. 2D QSAR model on P388 cytotoxicity Model 4. 2D QSAR model on CPT45 cytotoxicity Model 5. 2D QSAR model on KB3-1 cytotoxicity Model 6. 2D QSAR model on KBV-1 cytotoxicity Model 7. 2D QSAR model on KBH5.0 cytotoxicity Model 8. 2D QSAR model on topoisomerase-1 inhibitory activity Model 9. Hologram QSAR model on RPMI8402 cytotoxicity Model 10. Hologram QSAR model on CPTK5
more » ... el on CPTK5 cytotoxicity Model 11. Hologram QSAR model on P388 cytotoxicity Model 12. Hologram QSAR model on CPT45 cytotoxicity Model 13. Hologram QSAR model on KB3-1 cytotoxicity Molecules 2012, 17 S2 Model 14. QSAR model on KBV-1 cytotoxicity Model 15. Hologram QSAR model on KBH5.0 cytotoxicity Model 16. Hologram QSAR model on topoisomerase-1 inhibitory activity Model 17-18. 3D QSAR model on RPMI8402 cytotoxicity Model 19. 3D QSAR model on CPTK5 cytotoxicity Model 20. 3D QSAR model on P388 cytotoxicity Model 21. 3D QSAR model on CPT45 cytotoxicity Model 22-25. 3D QSAR model on KB3-1 cytotoxicity Model 26. 3D QSAR model on KBV-1 cytotoxicity Model 27. 3D QSAR model on KBH5.0 cytotoxicity Model 28-29. 3D QSAR model on topoisomerase-1 inhibitory activity BMC_04_5585_15B 3.30 1.76 2.32 2.44 2.15 44 BMC_04_5585_15D 3.00 2.58 2.82 2.61 1.88 e,h,a 0,495 0,494 0,489 0,481 0,477 BMC_04_5585_15B pIC 50 pred (exp): 1,709 (3,301) e,d,a 0,444 0,448 0,435 0,416 0,467 h,d,a 0,375 0,375 0,373 0,363 0,385 s,e,h,d 0,526 0,526 0,52 0,511 0,522 s,e,h,a 0,519 0,519 0,51 0,507 0,507 s,e,d,a 0,494 0,496 0,485 0,474 0,501 s,h,d,a 0,469 0,469 0,451 0,445 0,466 e,h,d,a 0,467 0,466 0,452 0,434 0,464 s,e,h,d,a 0,495 0,498 0,491 0,484 0,495 CoMFA 0,579 0,581 0,585 0,581 0,574 s,e,h 0,336 0,340 0,344 0,335 0,329 s,e,d 0,405 0,402 0,393 0,366 0,350 s,e,a 0,333 0,336 0,325 0,322 0,308 s,h,d 0,403 0,390 0,386 0,377 0,367 s,h,a 0,326 0,318 0,313 0,312 0,302 s,d,a 0,293 0,262 0,267 0,245 0,245 e,h,d 0,369 0,359 0,345 0,310 0,300 e,h,a 0,335 0,334 0,326 0,313 0,306 e,d,a 0,327 0,306 0,288 0,257 0,256 h,d,a 0,193 0,180 0,175 0,164 0,166 s,e,h,d 0,393 0,387 0,380 0,359 0,347 s,e,h,a 0,348 0,349 0,345 0,338 0,327 s,e,d,a 0,370 0,353 0,343 0,322 0,315 s,h,d,a 0,296 0,273 0,279 0,267 0,272 e,h,d,a 0,319 0,305 0,294 0,267 0,275 s,e,h,d,a 0,351 0,341 0,339 0,319 0,322 CoMFA 0,292 0,298 0,303 0,324 0,307 CoMFA(s) 0,366 0,366 0,360 0,348 0,343
doi:10.3390/molecules17055690 pmid:22580401 fatcat:tfc3zcbtefg3zochw7qdotmvza