Malik Ajit, Afaq Sarah, Gamal Basiouny El, Ellatif Mohamed Abd, Hassan Waleed N, Dera Ayed, Noor Rana, Tarique Mohammed
Department of Clinical Biochemistry, College of Medicine, King Khalid University, Abha, Saudi Arabia.
Department of Medical Biochemistry,Faculty of Medicine, Mansoura University, Mansoura, Egypt.
Bioinformation. 2019 Apr 15;15(4):277-286. doi: 10.6026/97320630015277. eCollection 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.
Crz1p在茄丝核菌中调节钙调神经磷酸酶（一种丝氨酸 - 苏氨酸特异性蛋白磷酸酶）。基于对包括新型隐球菌、白色念珠菌和烟曲霉在内的众多致病真菌的研究，它已被视为抗真菌治疗的新靶点。为了研究钙调神经磷酸酶是否可以作为治疗导致鹰嘴豆湿根腐病的茄丝核菌中Crz1蛋白的有效靶点。本文介绍了针对天然化合物的Crz1蛋白的计算机模拟研究。该研究包括定量结构 - 毒性关系（QSTR）和定量构效关系（QSAR）。通过分子对接，所有化合物对Crz1蛋白均显示出高结合能。此外，药代动力学研究表明这些化合物的副作用极小。这些化合物的生物活性谱预测显示它们与Crz1有显著相互作用，具有潜在的抗真菌特性。因此，这些化合物可用于预防和治疗鹰嘴豆的湿根腐病。
