| DFT-based QSAR Models to Predict the Antimycobacterial Activity of Chalcones. | |
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MedLine Citation:
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PMID: 22151277 Owner: NLM Status: Publisher |
Abstract/OtherAbstract:
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In the present study antimycobacterial activity of a set of synthesized chalcone derivatives against Mycobacterium tuberculosis H37Rv were investigated by quantitative structure-activity relationship (QSAR) analysis using density functional theory (DFT) and molecular mechanics (MM+) based descriptors in both gas and solvent phases. The best molecular descriptors identified were hardness, E(HOMO) , MR(A-4) and MR(B-4') that contributed to the antimycobacterial activity of the chalcones as independent factors. The correlation of these four descriptors with their antimycobacterial activity increases with the inclusion of solvent medium indicating their importance in studying biological activity. QSAR models revealed that in gas phase, lower values of E(HOMO) , MR(A-4) and MR(B-4') increase the antimycobacterial activity of the chalcone molecules. However, in solvent phase lower values of E(HOMO) and MR(B-4') and higher values of MR(A-4) increases their activity. |
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Authors:
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Nilakshi Barua; Pubalee Sarmah; Iftikar Hussain; Ramesh C Deka; Alak K Buragohain |
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Publication Detail:
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Type: LETTER Date: 2011-12-8 |
Journal Detail:
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Title: Chemical biology & drug design Volume: - ISSN: 1747-0285 ISO Abbreviation: - Publication Date: 2011 Dec |
Date Detail:
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Created Date: 2011-12-13 Completed Date: - Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 101262549 Medline TA: Chem Biol Drug Des Country: - |
Other Details:
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Languages: ENG Pagination: - Citation Subset: - |
Copyright Information:
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Copyright © 2012 John Wiley & Sons A/S. |
Affiliation:
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Department of Molecular Biology and Biotechnology, Tezpur University, Assam, 784028, India. Department of Chemical Sciences, Tezpur University, Tezpur, Assam 784028, India. |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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