Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling

Autor: Glake Hill, Wojciech Kolodziejczyk, Jasmine T. Collins, Supratik Kar, Jerzy Leszczynski, Karina Kapusta, Latasha M. Franklin

Publikováno v: Journal of Biomolecular Structure and Dynamics
Journal of Biomolecular Structure & Dynamics
article-version (VoR) Version of Record

Due to an outbreak of COVID-19, the number of research papers devoted to in-silico drug discovery of potential antiviral drugs is increasing every day exponentially. Still, there is no specific drug to prevent or treat this novel coronavirus (SARS-Co

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1cb7f3816b2ae650fc2b3e1dfa3a9dd2

A DFT study of isolated histidine interactions with metal ions (Ni

Autor: Latasha M, Franklin, Sharnek M, Walker, Glake, Hill

Publikováno v: Journal of molecular modeling. 26(6)

Understanding the role that metal ions play in biological and material processes is critical to addressing a number of diseases and problems facing society today. There have been a number of studies that have begun to approach this concern from a myr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::bca157a6adcdd7a902650917bd585f1e
https://pubmed.ncbi.nlm.nih.gov/32377871