Computational evidence on repurposing the anti-influenza drugs baloxavir acid and baloxavir marboxil against COVID-19
The main reasons for the ongoing COVID-19 (coronavirus disease 2019) pandemic are the unavailability of recommended efficacious drugs or vaccines along with the human to human transmission nature of SARS-CoV-2 virus. So, there is urgent need to search appropriate therapeutic approach by repurposing approved drugs. In this communication, molecular docking analyses of two influenza antiviral drugs baloxavir acid (BXA) and baloxavir marboxil (BXM) were performed with the three therapeutic target proteins of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), i.e., main protease (Mpro), papain-like protease (PLpro) and RNA-dependent RNA polymerase (RdRp). The molecular docking results of both the drugs BXA and BXM were analysed and compared. The investigational drug BXA binds at the active site of Mpro and RdRp, whereas the approved drug BXM binds only at the active site of RdRp. Also, comparison of dock score revealed that BXA is binding more effectively at the active site of RdRp than BXM. The computational molecular docking revealed that the drug BXA may be more effective against COVID-19 as compared to BXM.
Code (0)
등록된 구현이 없습니다.
Tasks
Molecular DockingSimilar Papers 제목 키워드 기반
Modeling Path Importance for Effective Alzheimer's Disease Drug Repurposing
Recently, drug repurposing has emerged as an effective and resource-efficient paradigm for AD drug discovery. Among various methods for drug repurposing, network-based methods have shown promising results as they are cap…
Drug DiscoveryNeuroCADR: Drug Repurposing to Reveal Novel Anti-Epileptic Drug Candidates Through an Integrated Computational Approach
Drug repurposing is an emerging approach for drug discovery involving the reassignment of existing drugs for novel purposes. An alternative to the traditional de novo process of drug development, repurposed drugs are fas…
Drug DiscoveryDrugst.One -- A plug-and-play solution for online systems medicine and network-based drug repurposing
In recent decades, the development of new drugs has become increasingly expensive and inefficient, and the molecular mechanisms of most pharmaceuticals remain poorly understood. In response, computational systems and net…
Drug DiscoveryDr-COVID: Graph Neural Networks for SARS-CoV-2 Drug Repurposing
The 2019 novel coronavirus (SARS-CoV-2) pandemic has resulted in more than a million deaths, high morbidities, and economic distress worldwide. There is an urgent need to identify medications that would treat and prevent…
Drug DesignGraph Neural NetworkLink PredictionWhen deep learning meets causal inference: a computational framework for drug repurposing from real-world data
Drug repurposing is an effective strategy to identify new uses for existing drugs, providing the quickest possible transition from bench to bedside. Existing methods for drug repurposing that mainly focus on pre-clinical…
Causal Inference