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Bioinformation. 2019 Apr 15;15(4):277-286. doi: 10.6026/97320630015277. eCollection 2019.

Molecular docking and pharmacokinetic evaluation of natural compounds as targeted inhibitors against Crz1 protein in Rhizoctonia solani.

Author information

1
Department of Clinical Biochemistry, College of Medicine, King Khalid University, Abha, Saudi Arabia.
2
Department of Medical Biochemistry,Faculty of Medicine, Mansoura University, Mansoura, Egypt.
3
Departments of Clinical Laboratory Science, College of Applied MedicalScience, King Khalid University, Abha, Saudi Arabia.
4
5Department of Biochemistry, Faculty of Dentistry, Jamia Millia Islamia, New Delhi-110025, India.
5
Center for InterdisciplinaryResearch in Basic Sciences, Jamia Millia Islamia, Jamia Nagar, New Delhi-110025, India.

Abstract

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.

KEYWORDS:

Crz1; QSAR; QSTR; chickpea; pharmacokinetic

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