QSAR Modelling of Peptidomimetic Derivatives towards HKU4-CoV 3CLpro Inhibitors against MERS-CoV

Imad Hammoudan,Soumaya Matchi,Salah Belaidi,Samir Chtita,Mohamed Bakhouch

doi:10.3390/chemistry3010029

Abstract

In this paper, we report the relationship between the anti-MERS-CoV activities of the HKU4 derived peptides for some peptidomimetic compounds and various descriptors using the quantitative structure activity relationships (QSAR) methods. The used descriptors were computed using ChemSketch, Marvin Sketch and ChemOffice software. The principal components analysis (PCA) and the multiple linear regression (MLR) methods were used to propose a model with reliable predictive capacity. The original data set of 41 peptidomimetic derivatives was randomly divided into training and test sets of 34 and 7 compounds, respectively. The predictive ability of the best MLR model was assessed by determination coefficient R2 = 0.691, cross-validation parameter Q2cv = 0.528 and the external validation parameter R2test = 0.794.

Highlights

Middle East Respiratory Syndrome (MERS) is a respiratory infection disease that emerged in Saudi Arabia in 2012 [1,2]
41 peptidomimetic derivatives was studied for their anti-HKU4 activity activity and the structure of 41 peptidomimetic based on physicochemical dedescriptors using statistical methods
Set characterization of the compounds based on dataset the selected descriptors by studies, it is recommended that the dataset is is divided into several training it is recommended studies, it is recommended that the dataset that the divided into is divided several training into several In quantitative structure activity relationships (QSAR)

Summary

Introduction

Middle East Respiratory Syndrome (MERS) is a respiratory infection disease that emerged in Saudi Arabia in 2012 [1,2]. In addition to Saudi Arabia, Egypt, Oman and Qatar were affected by this outbreak, with a high percentage of cases (>85%) [3,4,5]. The outbreak continued its spread until 2015 to affect 27 countries in Asia. Korea was the most affected with 186 confirmed cases including 38 deaths. MERS-CoV is a zoonotic virus, which was transmitted from animals to human reservoirs [7,8]. In 2019, 203 new cases of MERS-CoV were reported. Neither vaccine nor effective treatment is available for this disease. Several efforts have been made by researchers throughout the world to develop an effective therapy against

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