Computer-Aided Design, Synthesis, and Biological Activity Evaluation of Potent Fusion Inhibitors Targeting HIV-1 gp41

2011 ◽  
Vol 7 (4) ◽  
pp. 309-316 ◽  
Author(s):  
Jian Jun Tan ◽  
Bin Zhang ◽  
Xiao Jing Cong ◽  
Lei Fu Yang ◽  
Bin Liu ◽  
...  
Keyword(s):  
Biological Activity ◽  
Computer Aided Design ◽  
Design Synthesis ◽  
Activity Evaluation ◽  
Fusion Inhibitors ◽  
Computer Aided ◽  
Aided Design ◽  
Hiv 1

scholarly journals Click chemistry and molecular modeling methods in computer-aided design and identification of potential HIV-1 inhibitors

2021 ◽  
Vol 65 (6) ◽  
pp. 680-691
Author(s):  
A. M. Andrianov ◽  
A. M. Yushkevich ◽  
I. P. Bosko ◽  
A. D. Karpenko ◽  
Yu. V. Kornoushenko ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Click Chemistry ◽  
Computer Aided Design ◽  
Integrated Approach ◽  
Viral Envelope ◽  
Fusion Inhibitors ◽  
Computer Aided ◽  
Host Cell Membranes ◽  
Aided Design ◽  
Hiv 1

An integrated approach including the click chemistry methodology, molecular docking, quantum mechanics, and molecular dynamics was used to perform the computer-aided design of potential HIV-1 inhibitors able to block the membrane- proximal external region (MPER) of HIV-1 gp41 that plays an important role in the fusion of the viral and host cell membranes. Evaluation of the binding efficiency of the designed compounds to the HIV-1 MPER peptide was performed using the methods of molecular modeling, resulting in nine chemical compounds that exhibit the high-affinity binding to this functionally important site of the trimeric “spike” of the viral envelope. The data obtained indicate that the identified compounds are promising for the development of novel antiviral drugs, HIV fusion inhibitors blocking the early stages of HIV infection.

Computer-Aided Design, Synthesis and Validation of 2-Phenylquinazolinone Fragments as CDK9 Inhibitors with Anti-HIV-1 Tat-Mediated Transcription Activity

ChemMedChem ◽  
2013 ◽  
Vol 8 (12) ◽  
pp. 1941-1953 ◽  
Author(s):  
Luca Sancineto ◽  
Nunzio Iraci ◽  
Serena Massari ◽  
Vanessa Attanasio ◽  
Gianmarco Corazza ◽  
...  
Keyword(s):  
Computer Aided Design ◽  
Design Synthesis ◽  
Transcription Activity ◽  
Computer Aided ◽  
Aided Design ◽  
Anti Hiv ◽  
Hiv 1

Computer-Aided Design Synthesis Using Syntactic Solid Modeling

1994 ◽  
Author(s):  
Vassilios E. Theodoracatos ◽  
Xiaogang Guan
Keyword(s):  
Computer Aided Design ◽  
Solid Modeling ◽  
Large Set ◽  
Complex Structures ◽  
Design Synthesis ◽  
Computer Aided ◽  
Grammar Rules ◽  
Small Set ◽  
Definition Of ◽  
Aided Design

Abstract This paper presents a new Computer-Aided Design (CAD) synthesis model which uses Plex Grammar as structural relationship descriptors and NURBS surface representation for constructing standard and non-standard solid entities. Here, the designer uses a syntactic design methodology for early topological and geometrical definition of the structure of concept alternatives resulting from the design process. This syntactic scheme provides the capability of describing a large set of complex structures by using a small set of simple entities. The recursive nature of the grammar and the hierarchical representation of the structure makes the description of complex structures simple and under the direct control of the designer. An object structure constructive tree is generated and subsequently translated into Plex Grammar production rules in order to form an Interconnection Matrix (ICM) expressing. The resulting Plex structure defined in the ICM expresses the topological information among entities which form the specific types of objects. By modifying the Plex grammar rules, various objects with different geometry and topology can easily be reconstructed. Compared to conventional solid modeling techniques, this approach provides more systematic object generation, easy manipulation and modification, control over congruity and the ability to represent sculptured shapes. Several examples of syntactic solid modeling applied in design synthesis will be presented for further usage in downstream applications.

scholarly journals 193 Computer-aided design of novel HIV-1 entry inhibitors based on glycosphingolipids

2013 ◽  
Vol 31 (sup1) ◽  
pp. 126-126
Author(s):  
Alexander M. Andrianov ◽  
Yuri V. Kornoushenko ◽  
Ivan A. Kashyn ◽  
Alexander V. Tuzikov
Keyword(s):  
Computer Aided Design ◽  
Entry Inhibitors ◽  
Computer Aided ◽  
Aided Design ◽  
Hiv 1

scholarly journals Design and Identification of Potential HIV-1 Entry Inhibitors Using In Silico Click Chemistry and Molecular Modeling Methods

2021 ◽  
Vol 16 (2) ◽  
pp. 317-334
Author(s):  
A.M. Andrianov ◽  
A.M. Yushkevich ◽  
I.P. Bosko ◽  
A.D. Karpenko ◽  
Yu.V. Kornoushenko ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Click Chemistry ◽  
Computer Aided Design ◽  
Integrated Approach ◽  
Viral Envelope ◽  
Entry Inhibitors ◽  
Fusion Inhibitors ◽  
Host Cell Membranes ◽  
Aided Design ◽  
Hiv 1

An integrated approach including the click chemistry methodology, molecular docking, quantum mechanics, and molecular dynamics was used to computer-aided design of potential HIV-1 inhibitors able to block the membrane-proximal external region (MPER) of HIV-1 gp41, which plays an important role in the fusion of the viral and host cell membranes. Evaluation of the binding efficiency of the designed compounds to the HIV-1 MPER peptide was performed using the methods of molecular modeling, resulting in nine chemical compounds exhibiting high-affinity binding to this functionally important site of the trimeric “spike” of the viral envelope. The data obtained indicate that the identified compounds are promising for the development of novel antiviral drugs, HIV fusion inhibitors blocking the early stages of HIV infection.

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