Virtual screening of plant-derived compounds against SARS-CoV-2 viral proteins using computational tools

MA Zígolo, MR Goytia, HR Poma, VB Rajal… - Science of the Total …, 2021 - Elsevier
The new SARS-CoV-2, responsible for the COVID-19 pandemic, has been threatening public
health worldwide for more than a year. The aim of this work was to evaluate compounds of …

A novel virtual screening procedure identifies Pralatrexate as inhibitor of SARS-CoV-2 RdRp and it reduces viral replication in vitro

H Zhang, Y Yang, J Li, M Wang… - PLoS computational …, 2020 - journals.plos.org
… Our screening have successfully … 2019-nCoV in vitro with EC50 values of 0.008μM. This
work demonstrated the feasibility of accurate virtual drug screening for inhibitors of SARS-CoV-2 …

In search of SARS CoV-2 replication inhibitors: virtual screening, molecular dynamics simulations and ADMET analysis

PR Nagar, ND Gajjar, TM Dhameliya - Journal of Molecular Structure, 2021 - Elsevier
… dynamics (MD) simulations in search of effective SARS CoV-2 inhibitors [29]. Motivated by
… of potent inhibitors of SARS CoV-2, herein we have performed the virtual screening of total …

Virtual screening of natural products against type II transmembrane serine protease (TMPRSS2), the priming agent of coronavirus 2 (SARS-CoV-2)

N Rahman, Z Basharat, M Yousuf, G Castaldo… - Molecules, 2020 - mdpi.com
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused about … coronavirus
disease 2019 (COVID-19). In the current study, we used an in silico approach to screen

Virtual screening and dynamics of potential inhibitors targeting RNA binding domain of nucleocapsid phosphoprotein from SARS-CoV-2

R Yadav, M Imran, P Dhamija, K Suchal… - Journal of Biomolecular …, 2021 - Taylor & Francis
SARS-CoV-2 is seventh and latest in coronavirus … to SARS-CoV-2. They play a vital role in
RNA transcription, viral replication and new virion formation. This study used virtual screening, …

Identification of RdRp inhibitors against SARS-CoV-2 through E-pharmacophore-based virtual screening, molecular docking and MD simulations approaches

HM Rehman, M Sajjad, MA Ali, R Gul, M Naveed… - International Journal of …, 2023 - Elsevier
virtual screening strategy to discover anti-SARS-CoV-2 compounds from REAL Database –
Enamine. The potent inhibitors of SARS-CoV… The high throughput virtual screening based on …

[HTML][HTML] Drug repurposing approach against novel coronavirus disease (COVID-19) through virtual screening targeting SARS-CoV-2 main protease

KH Chowdhury, MR Chowdhury, S Mahmud, AM Tareq… - Biology, 2021 - mdpi.com
… Our investigation aimed to screen potential inhibitors against coronavirusSARS-CoV,
SARS-CoV-2, and MERS-CoV to determine the identity matrix using discovery studio. SARS-CoV-…

Virtual screening and molecular dynamics simulations provide insight into repurposing drugs against SARS-CoV-2 variants Spike protein/ACE2 interface

D Pirolli, B Righino, C Camponeschi, F Ria… - Scientific Reports, 2023 - nature.com
… to an era of endemicity with SARS-CoV-2 research, in this work … virtual screening campaign
of the University of Tennessee identified nitrofurantoin and isoniazid as potential SARS-CoV-…

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
… Molecular dynamics were performed on 5 of the six most promising hits from our virtual
screening in complex with the SARS-CoV-2 M pro ; namely: boceprevir, epirubicin, nelfinavir, …

Structure-based virtual screening and biochemical validation to discover a potential inhibitor of the SARS-CoV-2 main protease

A Gupta, C Rani, P Pant, V Vijayan, N Vikram… - ACS …, 2020 - ACS Publications
The recent pandemic caused by SARS-CoV-2 has led the world to a standstill, causing a
medical and economic crisis worldwide. This crisis has triggered an urgent need to discover a …