| pubmed-article:18951793 | rdf:type | pubmed:Citation | lld:pubmed |
| pubmed-article:18951793 | lifeskim:mentions | umls-concept:C0019704 | lld:lifeskim |
| pubmed-article:18951793 | lifeskim:mentions | umls-concept:C1521991 | lld:lifeskim |
| pubmed-article:18951793 | lifeskim:mentions | umls-concept:C1522290 | lld:lifeskim |
| pubmed-article:18951793 | lifeskim:mentions | umls-concept:C0596957 | lld:lifeskim |
| pubmed-article:18951793 | lifeskim:mentions | umls-concept:C2603343 | lld:lifeskim |
| pubmed-article:18951793 | lifeskim:mentions | umls-concept:C0243077 | lld:lifeskim |
| pubmed-article:18951793 | lifeskim:mentions | umls-concept:C0887820 | lld:lifeskim |
| pubmed-article:18951793 | pubmed:issue | 23 | lld:pubmed |
| pubmed-article:18951793 | pubmed:dateCreated | 2008-11-13 | lld:pubmed |
| pubmed-article:18951793 | pubmed:abstractText | For the first time, a set of experimentally reported [60] fullerene derivatives were subjected to the 3D-QSAR/CoMFA and CoMSIA studies. The aim of this study is to propose a series of novel [60] fullerene-based inhibitors with optimal binding affinity for the HIV-1 PR enzyme. The position of the template molecule at the cavity of HIV-1 PR was optimized and 3D QSAR models were developed. Relative contributions of steric/electrostatic fields of the 3D-QSAR/CoMFA and CoMSIA models have shown that steric effects govern the bioactivity of the compounds, but electrostatic interactions play also an important role.The de novo drug design Leapfrog simulations provided a series of novel compounds with predicted improved inhibition effect. | lld:pubmed |
| pubmed-article:18951793 | pubmed:language | eng | lld:pubmed |
| pubmed-article:18951793 | pubmed:journal | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18951793 | pubmed:citationSubset | IM | lld:pubmed |
| pubmed-article:18951793 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18951793 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18951793 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18951793 | pubmed:chemical | http://linkedlifedata.com/r... | lld:pubmed |
| pubmed-article:18951793 | pubmed:status | MEDLINE | lld:pubmed |
| pubmed-article:18951793 | pubmed:month | Dec | lld:pubmed |
| pubmed-article:18951793 | pubmed:issn | 1464-3405 | lld:pubmed |
| pubmed-article:18951793 | pubmed:author | pubmed-author:Mavromoustako... | lld:pubmed |
| pubmed-article:18951793 | pubmed:author | pubmed-author:PapadopoulosM... | lld:pubmed |
| pubmed-article:18951793 | pubmed:author | pubmed-author:DurdagiSerdar... | lld:pubmed |
| pubmed-article:18951793 | pubmed:issnType | Electronic | lld:pubmed |
| pubmed-article:18951793 | pubmed:day | 1 | lld:pubmed |
| pubmed-article:18951793 | pubmed:volume | 18 | lld:pubmed |
| pubmed-article:18951793 | pubmed:owner | NLM | lld:pubmed |
| pubmed-article:18951793 | pubmed:authorsComplete | Y | lld:pubmed |
| pubmed-article:18951793 | pubmed:pagination | 6283-9 | lld:pubmed |
| pubmed-article:18951793 | pubmed:dateRevised | 2009-11-19 | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:meshHeading | pubmed-meshheading:18951793... | lld:pubmed |
| pubmed-article:18951793 | pubmed:year | 2008 | lld:pubmed |
| pubmed-article:18951793 | pubmed:articleTitle | 3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors. | lld:pubmed |
| pubmed-article:18951793 | pubmed:affiliation | Institute of Organic and Pharmaceutical Chemistry, The National Hellenic Research Foundation, Vas. Constantinou Ave. 48, 11635 Athens, Greece. durdagis@eie.gr | lld:pubmed |
| pubmed-article:18951793 | pubmed:publicationType | Journal Article | lld:pubmed |
| pubmed-article:18951793 | pubmed:publicationType | Research Support, Non-U.S. Gov't | lld:pubmed |
