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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説明
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.
収録刊行物
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- CHEMICAL & PHARMACEUTICAL BULLETIN
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CHEMICAL & PHARMACEUTICAL BULLETIN 53 (6), 611-615, 2005
公益社団法人 日本薬学会
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詳細情報 詳細情報について
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- CRID
- 1390282679145816064
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- NII論文ID
- 10016654022
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- NII書誌ID
- AA00602100
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- ISSN
- 13475223
- 00092363
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- NDL書誌ID
- 7318328
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- PubMed
- 15930768
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
- Crossref
- PubMed
- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可