Computer Automated Structure Evaluation (CASE): A study of inhibitors of the thermolysin enzyme
The Computer Automated Structure Evaluation (CASE) program has been applied to the analysis of the inhibition of the thermolysin enzyme by derivatives of di- and poly-peptides. The inhibition constant k i , was used as a measure of the activity of the inhibitors. The program successfully identified...
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| Veröffentlicht in: | Journal of theoretical biology 1989-01, Vol.136 (1), p.67-77 |
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| container_title | Journal of theoretical biology |
| container_volume | 136 |
| creator | Klopman, Gilles Bendale, Rajiv D. |
| description | The Computer Automated Structure Evaluation (CASE) program has been applied to the analysis of the inhibition of the thermolysin enzyme by derivatives of di- and poly-peptides. The inhibition constant
k
i
, was used as a measure of the activity of the inhibitors. The program successfully identified molecular fragments relevant to the inhibitory activity of the peptides, without any assumption regarding the mechanism of inhibitory action. Utilizing these major fragments, Quantitative Structure Activity Relationship (QSAR) calculations were performed yielding a multiple linear regression equation for the prediction of inhibitory activity. A comparison of the conclusions reported in the literature regarding the structural features involved in the inhibition of thermolysin with the major fragments identified by the program is also made. |
| doi_str_mv | 10.1016/S0022-5193(89)80190-0 |
| format | Article |
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k
i
, was used as a measure of the activity of the inhibitors. The program successfully identified molecular fragments relevant to the inhibitory activity of the peptides, without any assumption regarding the mechanism of inhibitory action. Utilizing these major fragments, Quantitative Structure Activity Relationship (QSAR) calculations were performed yielding a multiple linear regression equation for the prediction of inhibitory activity. A comparison of the conclusions reported in the literature regarding the structural features involved in the inhibition of thermolysin with the major fragments identified by the program is also made.</description><identifier>ISSN: 0022-5193</identifier><identifier>EISSN: 1095-8541</identifier><identifier>DOI: 10.1016/S0022-5193(89)80190-0</identifier><identifier>PMID: 2779261</identifier><identifier>CODEN: JTBIAP</identifier><language>eng</language><publisher>Sidcup: Elsevier Ltd</publisher><subject>Analytical, structural and metabolic biochemistry ; Bacillus thermoproteolyticus ; Biological and medical sciences ; Computer Simulation ; Enzymes and enzyme inhibitors ; Fundamental and applied biological sciences. Psychology ; Hydrolases ; Models, Chemical ; Molecular Structure ; Peptides - metabolism ; Structure-Activity Relationship ; Thermolysin - antagonists & inhibitors</subject><ispartof>Journal of theoretical biology, 1989-01, Vol.136 (1), p.67-77</ispartof><rights>1989 Academic Press Limited All rights reserved</rights><rights>1989 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c420t-6317b963fbf3acedecd131640983565bea0b31bf4dfca755fff2d9476678c2b03</citedby><cites>FETCH-LOGICAL-c420t-6317b963fbf3acedecd131640983565bea0b31bf4dfca755fff2d9476678c2b03</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://www.sciencedirect.com/science/article/pii/S0022519389801900$$EHTML$$P50$$Gelsevier$$H</linktohtml><link.rule.ids>314,776,780,3537,27901,27902,65306</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=7344961$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/2779261$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Klopman, Gilles</creatorcontrib><creatorcontrib>Bendale, Rajiv D.</creatorcontrib><title>Computer Automated Structure Evaluation (CASE): A study of inhibitors of the thermolysin enzyme</title><title>Journal of theoretical biology</title><addtitle>J Theor Biol</addtitle><description>The Computer Automated Structure Evaluation (CASE) program has been applied to the analysis of the inhibition of the thermolysin enzyme by derivatives of di- and poly-peptides. The inhibition constant
k
i
, was used as a measure of the activity of the inhibitors. The program successfully identified molecular fragments relevant to the inhibitory activity of the peptides, without any assumption regarding the mechanism of inhibitory action. Utilizing these major fragments, Quantitative Structure Activity Relationship (QSAR) calculations were performed yielding a multiple linear regression equation for the prediction of inhibitory activity. A comparison of the conclusions reported in the literature regarding the structural features involved in the inhibition of thermolysin with the major fragments identified by the program is also made.</description><subject>Analytical, structural and metabolic biochemistry</subject><subject>Bacillus thermoproteolyticus</subject><subject>Biological and medical sciences</subject><subject>Computer Simulation</subject><subject>Enzymes and enzyme inhibitors</subject><subject>Fundamental and applied biological sciences. Psychology</subject><subject>Hydrolases</subject><subject>Models, Chemical</subject><subject>Molecular Structure</subject><subject>Peptides - metabolism</subject><subject>Structure-Activity Relationship</subject><subject>Thermolysin - antagonists & inhibitors</subject><issn>0022-5193</issn><issn>1095-8541</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1989</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkU1rGzEQhkVpSZ20PyGgQynJYRtptZJWvRRjnLQQyMHtWWi1I6Kyu3L1EXB_fby28TWHYRjmmQ_eF6FrSr5RQsXdhpC6rjhV7KZVty2hilTkHVpQonjV8oa-R4sz8hFdpvSXEKIaJi7QRS2lqgVdIL0K47ZkiHhZchhNhh5vciw2lwh4_WKGYrIPE75ZLTfr2-94iVMu_Q4Hh_307DufQ0xzlZ9hjjiGYZf8hGH6vxvhE_rgzJDg8ylfoT_369-rn9Xj08Ov1fKxsk1NciUYlZ0SzHWOGQs92J4yKhqiWsYF78CQjtHONb2zRnLunKt71UghZGvrjrAr9PW4dxvDvwIp69EnC8NgJgglaamoaokUb4KUU9FKyvYgP4I2hpQiOL2NfjRxpynRswP64ICe5dWt0gcH9PzJ9elA6Uboz1Mnyff9L6e-SdYMLprJ-nTGJGsadcB-HDHYq_biIepkPUx7bXwEm3Uf_BuPvAJj_qJ2</recordid><startdate>19890109</startdate><enddate>19890109</enddate><creator>Klopman, Gilles</creator><creator>Bendale, Rajiv D.</creator><general>Elsevier Ltd</general><general>Elsevier</general><scope>IQODW</scope><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QL</scope><scope>8FD</scope><scope>C1K</scope><scope>FR3</scope><scope>M81</scope><scope>P64</scope><scope>7X8</scope></search><sort><creationdate>19890109</creationdate><title>Computer Automated Structure Evaluation (CASE): A study of inhibitors of the thermolysin enzyme</title><author>Klopman, Gilles ; Bendale, Rajiv D.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c420t-6317b963fbf3acedecd131640983565bea0b31bf4dfca755fff2d9476678c2b03</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1989</creationdate><topic>Analytical, structural and metabolic biochemistry</topic><topic>Bacillus thermoproteolyticus</topic><topic>Biological and medical sciences</topic><topic>Computer Simulation</topic><topic>Enzymes and enzyme inhibitors</topic><topic>Fundamental and applied biological sciences. Psychology</topic><topic>Hydrolases</topic><topic>Models, Chemical</topic><topic>Molecular Structure</topic><topic>Peptides - metabolism</topic><topic>Structure-Activity Relationship</topic><topic>Thermolysin - antagonists & inhibitors</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Klopman, Gilles</creatorcontrib><creatorcontrib>Bendale, Rajiv D.</creatorcontrib><collection>Pascal-Francis</collection><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>Bacteriology Abstracts (Microbiology B)</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>Engineering Research Database</collection><collection>Biochemistry Abstracts 3</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of theoretical biology</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Klopman, Gilles</au><au>Bendale, Rajiv D.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Computer Automated Structure Evaluation (CASE): A study of inhibitors of the thermolysin enzyme</atitle><jtitle>Journal of theoretical biology</jtitle><addtitle>J Theor Biol</addtitle><date>1989-01-09</date><risdate>1989</risdate><volume>136</volume><issue>1</issue><spage>67</spage><epage>77</epage><pages>67-77</pages><issn>0022-5193</issn><eissn>1095-8541</eissn><coden>JTBIAP</coden><abstract>The Computer Automated Structure Evaluation (CASE) program has been applied to the analysis of the inhibition of the thermolysin enzyme by derivatives of di- and poly-peptides. The inhibition constant
k
i
, was used as a measure of the activity of the inhibitors. The program successfully identified molecular fragments relevant to the inhibitory activity of the peptides, without any assumption regarding the mechanism of inhibitory action. Utilizing these major fragments, Quantitative Structure Activity Relationship (QSAR) calculations were performed yielding a multiple linear regression equation for the prediction of inhibitory activity. A comparison of the conclusions reported in the literature regarding the structural features involved in the inhibition of thermolysin with the major fragments identified by the program is also made.</abstract><cop>Sidcup</cop><pub>Elsevier Ltd</pub><pmid>2779261</pmid><doi>10.1016/S0022-5193(89)80190-0</doi><tpages>11</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0022-5193 |
| ispartof | Journal of theoretical biology, 1989-01, Vol.136 (1), p.67-77 |
| issn | 0022-5193 1095-8541 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_79198076 |
| source | MEDLINE; Elsevier ScienceDirect Journals |
| subjects | Analytical, structural and metabolic biochemistry Bacillus thermoproteolyticus Biological and medical sciences Computer Simulation Enzymes and enzyme inhibitors Fundamental and applied biological sciences. Psychology Hydrolases Models, Chemical Molecular Structure Peptides - metabolism Structure-Activity Relationship Thermolysin - antagonists & inhibitors |
| title | Computer Automated Structure Evaluation (CASE): A study of inhibitors of the thermolysin enzyme |
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