In Silico Study of Alkaloids: Neferine and Berbamine Potentially Inhibit the SARS-CoV-2 RNA-Dependent RNA Polymerase

The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the virus that causes COVID-19, has been a global concern. While there have some vaccines and drugs, rapid emergence of variants due to mutations threatened public health. As de novo drug development process is expensive time-consuming, repurposing existing antiviral drugs against SARS-CoV-2 an alternative promising approach mitigate current situation. Several studies indicated natural products exhibit inhibitory activities SARS-CoV-2. This study aimed at analyzing potential alkaloids, using various computational tools, as candidates molecular docking analysis predicted naturally occurring alkaloids can bind with RNA-dependent RNA-polymerase (RdRP). QSAR was conducted by way2drug/PASS online web resource, pharmacokinetics toxicity properties these were pkCSM, SwissADME, ProTox-II webserver. Among different studied, neferine berbamine repurposed based on their binding affinity interactions RdRP. Further, dynamics simulation 90 ns revealed conformational stability neferine-RdRP complex.