An atom counting strategy towards analyzing the biological activity of sex hormones.
A simple and effective molecular descriptor, viz., the number of atoms in a molecule (N(A)) is made use of in the development of the quantitative structure-activity relationship (QSAR). A series of testosterone derivatives with various biological activities and estrogen derivatives with the activities in terms of relative binding affinity (RBA) are considered to find out the potential of N(A) in predicting the activities of those molecules. It is heartening to note that N(A) along with the electrophilicity index (omega) is capable of explaining the biological activities of the male and female hormones.
Roy
D R
DR
Department of Chemistry, Indian Institute of Technology, Kharagpur 721302, India.
Pal
N
N
Mitra
A
A
Bultinck
P
P
Parthasarathi
R
R
Subramanian
V
V
Chattaraj
P K
PK
D000728:Androgens / Q000378:metabolism; D004967:Estrogens / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D005260:Female; D006801:Humans; D016014:Linear Models; D008297:Male; D008954:Models, Biological; D021281:Quantitative Structure-Activity Relationship; D012738:Sex Hormone-Binding Globulin / Q000378:metabolism; D013739:Testosterone / Q000031:analogs & derivatives* / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*
D000728:Androgens; D004967:Estrogens; D012738:Sex Hormone-Binding Globulin; D013739:Testosterone