Predicting dopamine receptors binding affinity of N-[4-(4-Arylpiperazin-1-yl) butyl]aryl carboxamides: computational approach using topological descriptors.
Relationship between the topological indices and Dopamine D3 and D4 receptor binding affinities of N-[4-(4-Arylpiperazin-1-yl)butyl]aryl carboxamides has been investigated. Three topological indices, the Wiener's Index- a distance-based topological descriptor, molecular connectivity index- an adjacency based topological descriptor and eccentric connectivity index- an adjacency-cum-distance based topological descriptor were used for the present investigations. A data set comprising of 37 substituted N-[4-(4-Arylpiperazin-1-yl)butyl]aryl carboxamides was selected for the present studies. The values of the Wiener's index, eccentric connectivity index and molecular connectivity index for each of the 37 analogues comprising the data set were computed using in-house computer program. Resultant data was subsequently analyzed and suitable models were developed after identification of active ranges. Subsequently, a biological activity was assigned to each analogue using these models, which was then compared with the reported D3 and D4 receptor binding affinity. These models exhibited exceptionally high predictability.
Faculty of Pharmaceutical Sciences, M. D. University, Rohtak-124001, India.
Viney
V
Lather
A K
AK
Madan
D000577:Amides / Q000378:metabolism*; D015195:Drug Design; D008958:Models, Molecular; D015394:Molecular Structure; D010879:Piperazines / Q000378:metabolism*; D050637:Receptors, Dopamine D3 / Q000378:metabolism*; D050638:Receptors, Dopamine D4 / Q000378:metabolism*
D000577:Amides; D010879:Piperazines; D050637:Receptors, Dopamine D3; D050638:Receptors, Dopamine D4