QSAR studies in substituted 1,2,3,4,6,7,12,12a-octa-hydropyrazino[2',1':6,1]pyrido[3,4-b]indoles--a potent class of neuroleptics.
A series of nineteen substituted 1,2,3,4,6,7,12,12a-octahydropyrazino[2',1':6,1]pyrido[3, 4-b]indoles analogues of neuroleptic drug, Centbutindole have been studied using quantitative structure-activity relationship analysis. The derived models display good fits to the experimental data (r>or=0.75) having good predictive power (r(cv)>or=0.688). The best model describes a high correlation between predicted and experimental activity data (r=0.967). Statistical analysis of the equation populations indicates that hydrophobicity (as measured by pi(R), logP(o/w) and SlogP_VSA8), dipole y and structural parameters in terms of indicator variable, (In(1)) and globularity are important variables in describing the variation in the neuroleptic activity in the series.
Saxena
Anil K
AK
Central Drug Research Institute, Medicinal Cemistry Division, Cattar Manzil Palace Medicinal Chemistry Division, Lucknow-226001, India. anilsak@hotmail.com
Ram
Siya
S
Saxena
Mridula
M
Singh
Nidhi
N
Prathipati
Philip
P
Jain
Padam C
PC
Singh
H K
HK
Anand
Nitya
N
D000818:Animals; D014150:Antipsychotic Agents / Q000737:chemistry* / Q000494:pharmacology; D001362:Avoidance Learning / Q000187:drug effects / Q000502:physiology; D007211:Indoles / Q000737:chemistry* / Q000494:pharmacology; D011719:Pyrazines / Q000737:chemistry* / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D051381:Rats
D014150:Antipsychotic Agents; D007211:Indoles; D011719:Pyrazines; C039923:centbutindole