In Silico Molecular Docking and Ab initio DFT Studies as a Tool for a Quick Screening on Drug Inhibitors for SARS-Cov-2 RNA-Dependent Polymerase

التفاصيل البيبلوغرافية
العنوان: In Silico Molecular Docking and Ab initio DFT Studies as a Tool for a Quick Screening on Drug Inhibitors for SARS-Cov-2 RNA-Dependent Polymerase
المؤلفون: Manos C. Vlasiou, Kyriaki S. Pafiti, Kyriakos I. Ioannou
بيانات النشر: Research Square Platform LLC, 2020.
سنة النشر: 2020
مصطلحات موضوعية: Drug, biology, Chemistry, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), In silico, media_common.quotation_subject, biology.protein, Ab initio, RNA, Computational biology, Polymerase, media_common
الوصف: In silico molecular docking took place in order to evaluate already FDA approved drugs for several diseases, as inhibitors for SARSCov-2 RNA- dependent polymerase. The best candidates with the highest binding affinities, evaluated for their energy determined by their electron density. Remdesivir and Saquinavir seemed to be good candidates for clinical trials but their predicted toxicity based on their calculated structures revealed that these two substances should evaluated more for their side effects
DOI: 10.21203/rs.3.rs-50360/v1
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::23472f3873d706b0397162adaf5d38fa
https://doi.org/10.21203/rs.3.rs-50360/v1
Rights: OPEN
رقم الانضمام: edsair.doi...........23472f3873d706b0397162adaf5d38fa
قاعدة البيانات: OpenAIRE
الوصف
DOI:10.21203/rs.3.rs-50360/v1