CoMFA and CoMSIA Studies on Inhibitors of HIV-1 Integrase - Bicyclic Pyrimidinones
نویسندگان
چکیده
منابع مشابه
3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors.
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. Relativ...
متن کاملTitle: Synthesis and Computational Studies on Hiv-1 Integrase Inhibitors
HIV-1 integrase (IN) is essential for viral replication and offers a promising target for the development of anti-retroviral drugs. Two decades of extensive research has lead to the recent approval of raltegravir as the first IN inhibitor. Advancement of drug candidate elvitegravir, which is currently in Phase III clinical trial, has furthermore accelerated efforts against this potential target...
متن کاملIn Silico Studies on HIV-1 Integrase Inhibitors: A Review
Acquired immunodeficiency syndrome (AIDS) is a formidable pandemic that is still creating havoc world-wide. The curative agent of this disease has been found to be a virus called human immunodeficiency virus of type-1 (HIV-1). In the replicative cycle of HIV-1, the integration of the viral DNA into host chromosomes is an essential step that is catalyzed by the enzyme integrase (IN). Inhibition ...
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In order to develop highly potent antitumor agents, three-dimensional quantitative structure-activity relationship (3-D QSAR) studies were conducted using a series of thienyl-based hydroxamic acids. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods were applied to provide the structural information for further chemical modificati...
متن کاملDesign of Nonclassical DHFR Inhibitors by CoMFA and CoMSIA 3D QSAR Studies
Dihydrofolate reductase is known for important role in cancer and microbial diseases and hence is considered as validated target for aforementioned diseases. Three dimensional quantitative structure activity relationship studies (3D-QSAR) involving comparative molecular field analysis (CoMFA) and comparative similarity indices analysis (CoMSIA) were performed using twenty two Pneumocystis carin...
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ژورنال
عنوان ژورنال: E-Journal of Chemistry
سال: 2010
ISSN: 0973-4945,2090-9810
DOI: 10.1155/2010/717865