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



Arshi Malik1*, Sarah Afaq1, Basiouny El-Gamal1, Mohamed Abd Ellatif1,3, Waleed N. Hassan1, Ayed Dera4, Rana Noor5 & Mohammed Tarique2



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



Arshi Malik - Email: arshimalik@gmail.com; Cell: +966546396980; *Corresponding Author


Article Type

Research Article



Received March 20, 2019; Accepted March 27, 2019; Published April 15, 2019



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.



QSAR, QSTR, Crz1, pharmacokinetic, chickpea.



Malik et al. Bioinformation 15(4): 277-286 (2019)


Edited by

P Kangueane






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.