Topochemical Models for Prediction of Anti-tumor Activity of 3-Aminopyrazoles
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- Bajaj Sanjay
- School of Chemical Technology, GGS Indraprastha University
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- Sambi Surinder Singh
- School of Chemical Technology, GGS Indraprastha University
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- Madan Anil Kumar
- Faculty of Pharmaceutical Sciences, MD University
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Abstract
Relationship between topochemical indices and inhibition of CDK2/cyclin A by 3-aminopyrazoles was investigated using a data set comprising of 42 3-aminopyrazoles. Three topochemical indices—the Wiener's topochemical index – a distance based topochemical index, atomic molecular connectivity index – an adjacency based topochemical index and superadjacency topochemical index – an adjacency-cum-distance based topochemical index were used for the present investigations. The values of Wiener's topochemical index, atomic molecular connectivity index and superadjacency topochemical index for each of the 42 compounds comprising the data set were computed using an in-house computer program. Resultant data was subsequently analyzed and suitable models were developed after identification of the active ranges. Subsequently, a biological activity was assigned to each of the compounds using these models, which was then compared with the reported CDK2/cyclin A inhibitory activity. High accuracy of prediction ranging from 86 to 89% was observed using these models.
Journal
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- Chemical and Pharmaceutical Bulletin
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Chemical and Pharmaceutical Bulletin 53 (6), 611-615, 2005
The Pharmaceutical Society of Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390282679145816064
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- NII Article ID
- 10016654022
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- NII Book ID
- AA00602100
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- ISSN
- 13475223
- 00092363
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- NDL BIB ID
- 7318328
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- PubMed
- 15930768
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- PubMed
- CiNii Articles
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- Abstract License Flag
- Disallowed