Comparative QSAR modelling of 2-phenylindole-3-carbaldehyde derivatives as potential antimitotic agents.
QSAR modelling was done on some 2-phenylindole-3-carbaldehyde derivatives to find out structural requirements for more active antimitotic agents. Four statistical methods were used to develop models. The results show the importance of ETSA indices, RTSA indices, IC1, SIC4, Jhetv and MSD on the activity. Electrostatic potential charges of atoms, increased surface area, and presence of bulky group along Y-axis and chlorine substitution were also found to be important.
Halder
Amit Kumar
AK
Medicinal and Pharmaceutical Chemistry, Department of Pharmaceutical Technology, P.O. Box 17020, Jadavpur University, Kolkata, West Bengal 700 032, India.
Adhikari
Nilanjan
N
Jha
Tarun
T
D050256:Antimitotic Agents / Q000138:chemical synthesis* / Q000494:pharmacology; D002626:Chemistry, Pharmaceutical / Q000379:methods*; D015195:Drug Design; D006801:Humans; D007211:Indoles / Q000138:chemical synthesis* / Q000494:pharmacology; D020128:Inhibitory Concentration 50; D008870:Microtubules / Q000737:chemistry; D008938:Mitosis / Q000187:drug effects; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
C542961:2-phenylindole-3-carbaldehyde; D050256:Antimitotic Agents; D007211:Indoles