Prediction of potential inhibitors of SARS-CoV-2 using 3D-QSAR, molecular docking modeling and ADMET properties.

ABSTRACT: Coronavirus (COVID-19), an enveloped RNA virus, primarily affects human beings. It has been deemed by the World Health Organization (WHO) as a pandemic. For this reason, COVID-19 has become one of the most lethal viruses which the modern world has ever witnessed although some established pharmaceutical companies allege that they have come up with a remedy for COVID-19. To that end, a set of carboxamides sulfonamide derivatives has been under study using 3D-QSAR approach. CoMFA and CoMSIA are one of the most cardinal techniques used in molecular modeling to mold a worthwhile 3D-QSAR model. The expected predictability has been achieved using the CoMFA model (Q² = 0.579; R² = 0.989; R²test = 0.791) and the CoMSIA model (Q² = 0.542; R² = 0

SUBMITTER: Khaldan A 

PROVIDER: S-EPMC7997311 | biostudies-literature | 2021 Mar

REPOSITORIES: biostudies-literature