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

Due to an outbreak of COVID-19, the number of research papers devoted to 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-CoV-2) disease. Thus, the screening for a potential remedy presents a global challenge for scientists.

A DFT study of isolated histidine interactions with metal ions (Ni, Cu, Zn) in a six-coordinated octahedral complex.

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 myriad of different perspectives. However, there is still a considerable lack of understanding concerning the mechanisms and structures of metal-related problems, specifically biological and medical-related issues.