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Structure Features of Peptide-Type SARS-CoV Main Protease Inhibitors: Quantitative Structure Activity Relationship Study

preprint
submitted on 25.04.2020 and posted on 27.04.2020 by Vijay Masand, Ajaykumar Gandhi, Vesna Rastija, Meghshyam K. Patil
In the present work, an extensive QSAR (Quantitative Structure Activity Relationships) analysis of a series of peptide-type SARS-CoV main protease (MPro) inhibitors following the OECD guidelines has been accomplished. The analysis was aimed to identify salient and concealed structural features that govern the MPro inhibitory activity of peptide-type compounds. The QSAR analysis is based on a dataset of sixty-two peptide-type compounds which resulted in the generation of statistically robust and highly predictive multiple models. All the developed models were validated extensively and satisfy the threshold values for many statistical parameters (for e.g. R2 = 0.80–0.82, Q2loo = 0.74–0.77). The developed models identified interrelations of atom pairs as important molecular descriptors. Therefore, the present QSAR models have a good balance of Qualitative and Quantitative approaches, thereby, useful for future modifications of peptide-type compounds for anti- SARS-CoV activity.

History

Email Address of Submitting Author

vijaymasand@gmail.com

Institution

Department of Chemistry, Vidya Bharati Mahavidyalaya, Amravati, Maharashtra

Country

India

ORCID For Submitting Author

0000-0001-9300-4147

Declaration of Conflict of Interest

None

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