Coronavirus is a large family of viruses, which was first isolated from chickens by scientists (Cowen & Wideman, 1987). Some breeds can cause respiratory disease to human beings, including the new coronavirus (2019-nCoV) in Wuhan, severe acute respiratory syndrome (SARS) virus in 2003, and Middle East respiratory syndrome virus (De Groot & Baker, 2013) (MERS) derived in the Middle East in 2012. COVID-19, which is also named "SARS-CoV-2" (SARS coronavirus 2) by the International Classification Committee of viruses, identified as a sister virus of SARS coronavirus (Zhou & Yang, 2020). Globally, as of 20 October 2020, there have been over 31,000,000 confirmed cases of COVID-19, nearly 115,000 deaths cases in more than 200 countries and districts, which was reported by WHO (https://www.who. int/). The mental morbidity rate associated with the impact of the COVID-19 was also up to 44% (Krishnamoorthy & Nagarajan, 2020).
Background:
Cystic fibrosis (CF) is a genetic disease, which has no effective treatment.
Objective:
The aim of this study is to predict the EC50 value of 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole core as a novel chemotype of potentiators to establish a highly predicting quantitative structure-activity relationship model.
Methods:
41 products were optimized, and a linear model was built by a heuristic method in CODESSA program. In this study, 3 descriptors were selected and utilized to build a nonlinear model in gene expression programming.
Results:
The square of the correlation coefficient of the heuristic method is 0.57, and the s2 is 0.30. In gene expression programming, the square of correlation coefficient and the mean square error for the training set are 0.74 and 0.13, respectively. The square of correlation coefficient and the mean square error for the test set are 0.70 and 0.27, respectively.
Conclusion:
The GEP model has stronger predictive ability to help develop the novel structure of 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole of cystic-brosis-transmembrane conductance-regulator gene potentiators.
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