Molecular docking and pharmacokinetic evaluation of natural compounds as targeted inhibitors against Crz1 protein in Rhizoctonia solani
| Autor: | Waleed N. Hassan, Ajit Malik, Basiouny El Gamal, Mohammed Tarique, Sarah Afaq, Mohamed Abd Ellatif, Ayed A. Dera, Rana Noor |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Cryptococcus neoformans
0303 health sciences Quantitative structure–activity relationship biology QSAR 030306 microbiology Chemistry food and beverages Biological activity General Medicine biology.organism_classification Aspergillus fumigatus Calcineurin Rhizoctonia solani QSTR 03 medical and health sciences Biochemistry chickpea Root rot pharmacokinetic Candida albicans Crz1 Research Article 030304 developmental biology |
| Zdroj: | Bioinformation |
| ISSN: | 0973-2063 0973-8894 |
| DOI: | 10.6026/97320630015277 |
| Popis: | Crz1p regulates Calcineurin, a serine-threonine-specific protein phosphatase, in Rhizoctonia solani. It has attracted consideration as a novel target of antifungal therapy based on studies in numerous pathogenic fungi, including, Cryptococcus neoformans, Candida albicans and Aspergillus fumigatus. To investigate whether Calcineurin can be a useful target for the treatment of Crz1 protein in R. solani causing wet root rot in Chickpea. The work presented here reports the in-silico studies of Crz1 protein against natural compounds. This study Comprises of quantitative structure-toxicity relationship (QSTR) and quantitative structure-activity relationship (QSAR). All compounds showed high binding energy for Crz1 protein through molecular docking. Further, a pharmacokinetic study revealed that these compounds had minimal side effects. Biological activity spectrum prediction of these compounds showed potential antifungal properties by showing significant interaction with Crz1. Hence, these compounds can be used for the prevention and treatment of wet root rot in Chickpea. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|