| A QSAR Study of Biphenyl Analogues of 2-Nitroimidazo-[2, 1-b] [1, 3] - oxazines as Antitubercular Agents using Genetic Function Approximation. | |
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MedLine Citation:
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PMID: 22530914 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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A QSAR study was performed on ninety eight substituted biphenyl analogues of 2-nitroimidazo-[2, 1-b] [1, 3]-oxazines as antitubercular agents to explore the importance of topological, thermodynamic, spatial and physicochemical properties of the molecules towards the antitubercular activity. Genetic function approximation (GFA) was used as the chemometric tool for the study. The study shows that ortho and meta linked attachments of the biphenyl analogs to 2-nitroimidazo-[2, 1-b] [1, 3]-oxazines are detrimental for the antitubercular activity. Hydrophobicity, branching and presence of electronegative atoms enhance the activity. Based on the rm2(overall) criterion, which considers both internal validation and external validation, a GFA model with spatial, thermodynamic and topological descriptors appears to be the best model (rm2(overall) =0.556). |
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Authors:
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Supratim Ray; Partha Pratim Roy |
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Publication Detail:
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Type: JOURNAL ARTICLE Date: 2012-4-24 |
Journal Detail:
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Title: Medicinal chemistry (Shariqah (United Arab Emirates)) Volume: - ISSN: 1875-6638 ISO Abbreviation: - Publication Date: 2012 Apr |
Date Detail:
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Created Date: 2012-4-25 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101240303 Medline TA: Med Chem Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Affiliation:
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Division of Pharmaceutical Chemistry, Dr. B C Roy College of Pharmacy & Allied Health Sciences, Bidhannagar, Durgapur, 713 206, India. supratimray_in@yahoo.co.in. |
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