[HTML][HTML] Virtual screening, molecular docking studies and DFT calculations of FDA approved compounds similar to the non-nucleoside reverse transcriptase inhibitor …

MA Jordaan, O Ebenezer, N Damoyi, M Shapi - Heliyon, 2020 - cell.com
… proposed to treat COVID-19 infection. We, therefore, performed virtual screening on FDA …
Subsequently, the compounds were subjected to screening by analyzing their drug-likeness…

Fast identification of possible drug treatment of coronavirus disease-19 (COVID-19) through computational drug repurposing study

J Wang - Journal of chemical information and modeling, 2020 - ACS Publications
… In this work, I have performed two-step hierarchical virtual screenings to identify drugs for
repurposing to target SARS-CoV-2 main protease from a set of 2201 approved drugs …

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs

Z Li, X Li, YY Huang, Y Wu, R Liu… - Proceedings of the …, 2020 - National Acad Sciences
… treatment specific for COVID-19. It is highly … of COVID-19. In general, a drug repurposing
effort for treatment of a new disease, such as COVID-19, usually starts from a virtual screening of …

Deep learning model for virtual screening of novel 3C-like protease enzyme inhibitors against SARS coronavirus diseases

M Kumari, N Subbarao - Computers in Biology and Medicine, 2021 - Elsevier
… This study aimed to predict novel drug candidates for COVID-19. We used Python 3.6 for
modelling and evaluation. In addition, TensorFlow (https://www.tensorflow.org/ ), a deep …

Elucidating the role of N440K mutation in SARS-CoV-2 spike–ACE-2 binding affinity and COVID-19 severity by virtual screening, molecular docking and dynamics …

M Kullappan, U Mary, JM Ambrose… - Journal of …, 2023 - Taylor & Francis
… huge challenge in the treatment and control of COVID-19. It is believed that the variants
that … Hence, this study aimed at carrying out a virtual screening process for N440K SARS-CoV-2 …

Key factors promoting rapid implementation of virtual screening modalities for the COVID-19 pandemic response

BA Careyva, G Greenberg, R Kruklitis… - The Journal of the …, 2021 - Am Board Family Med
… This study demonstrated capacity to stand up a model of timely population health
management for C-19 screening that could be deployed for future pandemics. These virtual care …

[HTML][HTML] In silico screening of potential anti–COVID-19 bioactive natural constituents from food sources by molecular docking

J Xu, L Gao, H Liang, S Chen - Nutrition, 2021 - Elsevier
… natural compounds that can resist COVID-19 using computer virtual screening
technology through molecular docking of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) …

Virtual screening of approved clinic drugs with main protease (3CLpro) reveals potential inhibitory effects on SARS-CoV-2

Q Wang, Y Zhao, X Chen, A Hong - Journal of Biomolecular …, 2022 - Taylor & Francis
… Currently, both Ritonavir and Lopinavir are used as a frontline treatment of COVID-19 and
were found in the result of virtual screening ( Figure 2 ). They also had relatively consistent …

Free energy perturbation–based large-scale virtual screening for effective drug discovery against COVID-19

Z Li, C Wu, Y Li, R Liu, K Lu, R Wang… - … Journal of High …, 2023 - journals.sagepub.com
… The goal of this work is to develop an accurate and fast FEP-ABFE-based virtual
screening approach for emergency drug discovery in the outbreak of a pandemic like COVID-19

A multi-stage virtual screening of FDA-approved drugs reveals potential inhibitors of SARS-CoV-2 main protease

YM Mandour, DP Zlotos… - Journal of Biomolecular …, 2022 - Taylor & Francis
… The applied virtual screening protocol led to identification of five FDA-approved drugs with
… using other virtual screening protocols and may be repurposed for COVID-19 treatment. …