Structure-activity relationship studies of new acronine analogues as suggested by molecular descriptors.
This work describes the results of an investigation on the structure-activity relationships of a series of acronine (CAS 7008-42-6) analogues which possess cytotoxic and antitumor activity. The results were obtained employing a commercially available software, which correlates structure and activity through calculations with different descriptors. The best results, obtained with electrostatic descriptors, led to propose new structures which present higher calculated activity than that of acronine.
Neto
Miguel Rascado F
MR
Departamento de Química, Instituto de Ciências Exatas, Universidade Federal Rural do Rio de Janeiro, Seropédica, Brasil.
DaCosta
João Batista N
JB
Sant'Anna
Carlos Mauricio R
CM
Carneiro
José Walkimar M
JW
D000175:Acronine / Q000031:analogs & derivatives* / Q000138:chemical synthesis / Q000494:pharmacology*; D000465:Algorithms; D000818:Animals; D000972:Antineoplastic Agents, Phytogenic / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D002470:Cell Survival / Q000187:drug effects; D004563:Electrochemistry; D016018:Least-Squares Analysis; D007939:Leukemia L1210 / Q000188:drug therapy / Q000473:pathology; D016014:Linear Models; D008958:Models, Molecular; D008968:Molecular Conformation; D025341:Principal Component Analysis; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D009626:Terminology as Topic
D000972:Antineoplastic Agents, Phytogenic; D000175:Acronine