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New chemical descriptors relevant for the design of biologically active peptides. A multivariate characterization of 87 amino acids.
Umeå University, Faculty of Social Sciences, Centre for Demographic and Ageing Research (CEDAR).ORCID iD: 0000-0001-9188-5518
1998 (English)In: Journal of Medicinal Chemistry, ISSN 0022-2623, E-ISSN 1520-4804, Vol. 41, no 14, p. 2481-2491, article id 9651153Article in journal (Refereed) Published
Abstract [en]

In this study 87 amino acids (AA.s) have been characterized by 26 physicochemical descriptor variables. These descriptor variables include experimentally determined retention values in seven thin-layer chromatography (TLC) systems, three nuclear magnetic resonance (NMR) shift variables, and 16 calculated variables, namely six semiempirical molecular orbital indices, total, polar, and nonpolar surface area, van der Waals volume of the side chain, log P, molecular weight, and four indicator variables describing hydrogen bond donor and acceptor properties, and side chain charge. In the present study, the data from a previous characterization of 55 AA.s from our laboratory have been extended with data for 32 additional AA.s and 14 new descriptor variables. The new 32 AA.s were selected to represent both intermediate and more extreme physicochemical properties, compared to the 20 coded AA.s. The new extended and updated principal property scales, the z-scales, were calculated and aligned to previously reported z(old)-scales. The appropriateness of the extended z-scales were validated by the use in quantitative sequence-activity modeling (QSAM) of 89 elastase substrate analogues and in a QSAM of 29 neurotensin analogues.

Place, publisher, year, edition, pages
Washington DC: American Chemical Society (ACS), 1998. Vol. 41, no 14, p. 2481-2491, article id 9651153
Keywords [en]
chemical descriptors, amino acids, sequence-activity modeling, characterization
National Category
Medical and Health Sciences
Research subject
Organic Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-142520DOI: 10.1021/jm9700575OAI: oai:DiVA.org:umu-142520DiVA, id: diva2:1161925
Conference
1998 Jul 2;41(14):2481-91.
Available from: 2017-12-01 Created: 2017-12-01 Last updated: 2018-06-09
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