Predicting Dopamine Receptors Binding Affinity of N-[4-(4-Arylpiperazin- 1-yl) butyl]Aryl Carboxamides: Computational Approach Using Topological Descriptors

Authors: Lather, Viney; Madan, A. K.

Source: Current Drug Discovery Technologies, Volume 2, Number 2, June 2005 , pp. 115-121(7)

Publisher: Bentham Science Publishers

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Abstract:

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 predictaibility.

Keywords: topological indices; wieners index; eccentric connectivity index; molecular connectivity index; parkinsons disease

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1570163054064729

Affiliations: 1: Faculty of Pharmaceutical Sciences, M. D. University, Rohtak-124001, India.

Publication date: 2005-06-01

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Due to the plethora of new approaches being used in modern drug discovery by the pharmaceutical industry, Current Drug Discovery Technologies has been established to provide comprehensive overviews of all the major modern techniques and technologies used in drug design and discovery. The journal is the forum for publishing both original research papers and reviews describing novel approaches and cutting edge technologies used in all stages of drug discovery. The journal addresses the multidimensional challenges of drug discovery science including integration issues of the drug discovery process.

Current Drug Discovery Technologies is an essential journal for all scientists and research managers involved in drug discovery who wish to keep abreast of all the modern techniques and technologies used in drug discovery.

Predicting Dopamine Receptors Binding Affinity of N-[4-(4-Arylpiperazin- 1-yl) butyl]Aryl Carboxamides: Computational Approach Using Topological Descriptors

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