Structure features of peptide-type SARS-CoV main protease inhibitors: Quantitative structure activity relationship study.

ABSTRACT: 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, Q² _loo ​= ​0.74-0.77, Q ² _LMO  ​= ​0.66-0.67

SUBMITTER: Masand VH 

PROVIDER: S-EPMC7833253 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature