THE DESIGN, MODELING AND EVALUATION OF POTENTIAL HIV PROTEASE INHIBITORS USING BLITZ, AN INTERACTIVE COMPUTER GRAPHICS WORKING TOOL
Several nonpeptide small molecules were designed as potential inhibitors of HIV protease and their structures were constructed by computer-aided molecular modeling and docked iwo the active site of HIV protease. Models of the complexes of inhibitors and the HIV protease were refined using nonbonded...
Saved in:
| Format: | Article |
|---|---|
| Language: | English |
| Published: |
University of Tehran
1996-03-01
|
| Series: | Journal of Sciences, Islamic Republic of Iran |
| Online Access: | https://jsciences.ut.ac.ir/article_31105_c764e45d1e1f9ea14cb5b6fccce7c699.pdf |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1850152945879875584 |
|---|---|
| collection | DOAJ |
| description | Several nonpeptide small molecules were designed as potential inhibitors of
HIV protease and their structures were constructed by computer-aided
molecular modeling and docked iwo the active site of HIV protease. Models of
the complexes of inhibitors and the HIV protease were refined using nonbonded
and H-bonding terms. The refined energy of selected complexes
showed that the designed inhibitors fitted tightly into the active site of receptor
cavity. The structure of the designed inhibitor (HI-082) was superimposed on
the molecule of haloperidol (which has been reported to have anti-HIV protease
activity) and it was found that they share a number of common structural
features. These results showed that these small nonpeptide molecules interact
strongly with the HIV protease and may therefore inhibit its action in which
case they would be potential anti-AIDS agents |
| format | Article |
| id | doaj-art-aa90c52cba684aaf8209fe6b1da4ec7f |
| institution | OA Journals |
| issn | 1016-1104 2345-6914 |
| language | English |
| publishDate | 1996-03-01 |
| publisher | University of Tehran |
| record_format | Article |
| series | Journal of Sciences, Islamic Republic of Iran |
| spelling | doaj-art-aa90c52cba684aaf8209fe6b1da4ec7f2025-08-20T02:25:51ZengUniversity of TehranJournal of Sciences, Islamic Republic of Iran1016-11042345-69141996-03-017131105THE DESIGN, MODELING AND EVALUATION OF POTENTIAL HIV PROTEASE INHIBITORS USING BLITZ, AN INTERACTIVE COMPUTER GRAPHICS WORKING TOOLSeveral nonpeptide small molecules were designed as potential inhibitors of HIV protease and their structures were constructed by computer-aided molecular modeling and docked iwo the active site of HIV protease. Models of the complexes of inhibitors and the HIV protease were refined using nonbonded and H-bonding terms. The refined energy of selected complexes showed that the designed inhibitors fitted tightly into the active site of receptor cavity. The structure of the designed inhibitor (HI-082) was superimposed on the molecule of haloperidol (which has been reported to have anti-HIV protease activity) and it was found that they share a number of common structural features. These results showed that these small nonpeptide molecules interact strongly with the HIV protease and may therefore inhibit its action in which case they would be potential anti-AIDS agentshttps://jsciences.ut.ac.ir/article_31105_c764e45d1e1f9ea14cb5b6fccce7c699.pdf |
| spellingShingle | THE DESIGN, MODELING AND EVALUATION
OF POTENTIAL HIV PROTEASE INHIBITORS
USING BLITZ, AN INTERACTIVE COMPUTER
GRAPHICS WORKING TOOL Journal of Sciences, Islamic Republic of Iran |
| title | THE DESIGN, MODELING AND EVALUATION
OF POTENTIAL HIV PROTEASE INHIBITORS
USING BLITZ, AN INTERACTIVE COMPUTER
GRAPHICS WORKING TOOL |
| title_full | THE DESIGN, MODELING AND EVALUATION
OF POTENTIAL HIV PROTEASE INHIBITORS
USING BLITZ, AN INTERACTIVE COMPUTER
GRAPHICS WORKING TOOL |
| title_fullStr | THE DESIGN, MODELING AND EVALUATION
OF POTENTIAL HIV PROTEASE INHIBITORS
USING BLITZ, AN INTERACTIVE COMPUTER
GRAPHICS WORKING TOOL |
| title_full_unstemmed | THE DESIGN, MODELING AND EVALUATION
OF POTENTIAL HIV PROTEASE INHIBITORS
USING BLITZ, AN INTERACTIVE COMPUTER
GRAPHICS WORKING TOOL |
| title_short | THE DESIGN, MODELING AND EVALUATION
OF POTENTIAL HIV PROTEASE INHIBITORS
USING BLITZ, AN INTERACTIVE COMPUTER
GRAPHICS WORKING TOOL |
| title_sort | design modeling and evaluation of potential hiv protease inhibitors using blitz an interactive computer graphics working tool |
| url | https://jsciences.ut.ac.ir/article_31105_c764e45d1e1f9ea14cb5b6fccce7c699.pdf |