Identification of substituted [3, 2-a] pyrimidines as selective antiviral agents: molecular modeling study
| Autor: | Valasani Koteswara Rao, Yellapu Nanda Kumar, Kadiam C. Venkata Subbaiah, M. Bhaskar, Kilaru Ravendra Babu, Chamarthi Naga Raju, Valluru Lokanatha, Kishore Polireddy |
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| Rok vydání: | 2012 |
| Předmět: |
Pharmacology
Quantitative structure–activity relationship Pyrimidine Molecular model Stereochemistry Newcastle Disease Newcastle disease virus Quantitative Structure-Activity Relationship Biology Molecular Dynamics Simulation Antiviral Agents Survival Analysis Virus chemistry.chemical_compound Pyrimidines chemistry Biochemistry In vivo Docking (molecular) Virology Molecular descriptor Bioassay Animals Chickens Poultry Diseases |
| Zdroj: | Antiviral research. 95(2) |
| ISSN: | 1872-9096 |
| Popis: | A series of novel substituted dihydropyrimidine and 5H-thiazolo [3, 2-a] pyrimidine derivatives were designed and synthesized as a potential target to discover drugs fighting against the viral diseases. The main objective of the present work is to carry out the QSAR studies for all the series of the compounds starting from 4a to 6j to find out their molecular descriptors and predict the biological properties. All of them are showing the best QSAR descriptors, hence chosen for the prediction of anti-viral activity against Newcastle disease virus (NDV). Initially their inhibitory activity was predicted by molecular docking of these compounds against haemaglutinin-neuraminidase (HN) protein using molecular operating environment (MOE) software. Based on the best affinity and highest docking scores 4b, 5b and 6b were assayed in vivo on NDV infected chicks and it was found that there is significant improvement in the survival of the chicks with the treatment (P |
| Databáze: | OpenAIRE |
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