Anti-fungal drug anidulafungin inhibits SARS-CoV-2 spike-induced syncytia formation by targeting ACE2-spike protein interaction

S Ahamad, H Ali, I Secco, M Giacca, D Gupta - Frontiers in Genetics, 2022 - frontiersin.org
Drug repositioning continues to be the most effective, practicable possibility to treat COVID-
19 patients. The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) virus …

An insight into the inhibitory mechanism of phytochemicals and FDA-approved drugs on the ACE2–Spike complex of SARS-CoV-2 using computational methods

V Jani, S Koulgi, VNM Uppuladinne, U Sonavane… - Chemical Papers, 2021 - Springer
The S-glycoprotein (Spike) of the SARS-CoV-2 forms a complex with the human
transmembrane protein angiotensin-converting enzyme 2 (ACE2) during infection. It forms …

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
After over two years of living with Covid-19 and hundreds of million cases worldwide there is
still an unmet need to find proper treatments for the novel coronavirus, due also to the rapid …

Tinocordiside from Tinospora cordifolia (Giloy) may curb SARS-CoV-2 contagion by disrupting the electrostatic interactions between host ACE2 and viral S-protein …

A Balkrishna, S Pokhrel… - … Chemistry & High …, 2021 - ingentaconnect.com
Background: SARS-CoV-2 has been shown to bind the host cell ACE2 receptor through its
spike protein receptor binding domain (RBD), required for its entry into the host cells …

Molecular screening of glycyrrhizin-based inhibitors against ACE2 host receptor of SARS-CoV-2

S Ahmad, Y Waheed, A Abro, SW Abbasi… - Journal of molecular …, 2021 - Springer
The interaction between SARS-CoV-2 Spike protein and angiotensin-converting enzyme 2
(ACE2) is essential to viral attachment and the subsequent fusion process. Interfering with …

Complementary Pocket and Network-Based Approach to Search for Spike Protein Allosteric Pocket Sites

RL Cheng, JC Quirante, LEZ Vargas, AF Gatchalian… - ACS …, 2023 - ACS Publications
COVID-19 is a persistent public health concern due to the emergence of more virulent and
contagious variants resulting from mutations in the spike protein. The spike protein in newer …

[HTML][HTML] Quercetin: A promising drug candidate against the potential SARS-CoV-2-Spike mutants with high viral infectivity

B Pan, S Fang, L Wang, Z Pan, M Li, L Liu - Computational and Structural …, 2023 - Elsevier
The emergence of SARS-CoV-2-Spike mutants not only enhances viral infectivity but also
lead to treatment failure. Gaining a comprehensive understanding of the molecular binding …

Molecular insights and optimization strategies for the competitive binding of engineered ACE2 proteins: A multiple replica molecular dynamics study

J Sun, X Liu, S Zhang, M Li, Q Zhang… - Physical Chemistry …, 2023 - pubs.rsc.org
The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus-2
(SARS-CoV-2) continues to spread globally, and rapid viral evolution and the emergence of …

[HTML][HTML] Drug repurposing for identification of potential spike inhibitors for SARS-CoV-2 using molecular docking and molecular dynamics simulations

M Lazniewski, D Dermawan, S Hidayat, M Muchtaridi… - Methods, 2022 - Elsevier
For the last two years, the COVID-19 pandemic has continued to bring consternation on
most of the world. According to recent WHO estimates, there have been more than 5.6 …

[HTML][HTML] Potential SARS-CoV-2 spike protein-ACE2 interface inhibitors: Repurposing FDA-approved drugs

VL Kouznetsova, A Zhang, MA Miller… - Journal of …, 2022 - xiahepublishing.com
Methods Using the crystal structure of SARS-CoV-2 Spike complexed with ACE2 (PDB ID:
6VW1) as a template, we developed a pharmacophore model of functional centers of the …