A. Alcântara, D. Piló-Veloso, Antônio José do N. Fernandes, M. C. Dos-Santos
{"title":"从细爪蟾毒液中分离的两种Crotamines结构性质的理论研究","authors":"A. Alcântara, D. Piló-Veloso, Antônio José do N. Fernandes, M. C. Dos-Santos","doi":"10.2174/1874848101104010016","DOIUrl":null,"url":null,"abstract":"Crotamines 1 and 2 differ only at residue 19 (which is Leu in 1, and Ile in 2), but 1 presents a greater myone- crotic activity. PM3 geometry optimizations of fragments of 1 (I17-C18-L19-P20-P21) and 2 (I17-C18-I19-P20-P21) yielded the minimum energy conformations I-a and II-a, respectively. The HF and DFT calculation of chemical proper- ties (atomic charge, orbital population, and MO energy) of I-a and II-a did not reveal significant differences that would explain the differences in biological activities of the corresponding crotamines. PM3 optimized geometries of full peptides 1 and 2 presented different globular spatial arrangements when disulfide bonds between cysteine residues were consid- ered. This fact may be related to the difference in biological activities observed for the two crotamines.","PeriodicalId":22871,"journal":{"name":"The Open Natural Products Journal","volume":"8 1","pages":"16-20"},"PeriodicalIF":0.0000,"publicationDate":"2010-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Theoretical Investigation of the Structural Properties of Two Crotamines Isolated from the Venom of Crotalus durissus\",\"authors\":\"A. Alcântara, D. Piló-Veloso, Antônio José do N. Fernandes, M. C. Dos-Santos\",\"doi\":\"10.2174/1874848101104010016\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Crotamines 1 and 2 differ only at residue 19 (which is Leu in 1, and Ile in 2), but 1 presents a greater myone- crotic activity. PM3 geometry optimizations of fragments of 1 (I17-C18-L19-P20-P21) and 2 (I17-C18-I19-P20-P21) yielded the minimum energy conformations I-a and II-a, respectively. The HF and DFT calculation of chemical proper- ties (atomic charge, orbital population, and MO energy) of I-a and II-a did not reveal significant differences that would explain the differences in biological activities of the corresponding crotamines. PM3 optimized geometries of full peptides 1 and 2 presented different globular spatial arrangements when disulfide bonds between cysteine residues were consid- ered. This fact may be related to the difference in biological activities observed for the two crotamines.\",\"PeriodicalId\":22871,\"journal\":{\"name\":\"The Open Natural Products Journal\",\"volume\":\"8 1\",\"pages\":\"16-20\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-05-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Open Natural Products Journal\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2174/1874848101104010016\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Open Natural Products Journal","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2174/1874848101104010016","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Theoretical Investigation of the Structural Properties of Two Crotamines Isolated from the Venom of Crotalus durissus
Crotamines 1 and 2 differ only at residue 19 (which is Leu in 1, and Ile in 2), but 1 presents a greater myone- crotic activity. PM3 geometry optimizations of fragments of 1 (I17-C18-L19-P20-P21) and 2 (I17-C18-I19-P20-P21) yielded the minimum energy conformations I-a and II-a, respectively. The HF and DFT calculation of chemical proper- ties (atomic charge, orbital population, and MO energy) of I-a and II-a did not reveal significant differences that would explain the differences in biological activities of the corresponding crotamines. PM3 optimized geometries of full peptides 1 and 2 presented different globular spatial arrangements when disulfide bonds between cysteine residues were consid- ered. This fact may be related to the difference in biological activities observed for the two crotamines.
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