Perspective on the current state-of-the-art of quantum computing for drug discovery applications

NS Blunt, J Camps, O Crawford, R Izsák… - Journal of Chemical …, 2022 - ACS Publications
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum
computing is a fast evolving technology that promises to completely shift the computational …

[HTML][HTML] Peptide and peptide-based inhibitors of SARS-CoV-2 entry

D Schütz, YB Ruiz-Blanco, J Münch, F Kirchhoff… - Advanced drug delivery …, 2020 - Elsevier
To date, no effective vaccines or therapies are available against the severe acute respiratory
syndrome coronavirus 2 (SARS-CoV-2), the causative pandemic agent of the coronavirus …

Mutations on RBD of SARS-CoV-2 Omicron variant result in stronger binding to human ACE2 receptor

CS Lupala, Y Ye, H Chen, XD Su, H Liu - Biochemical and biophysical …, 2022 - Elsevier
The COVID-19 pandemic caused by the SARS-CoV-2 virus has led to more than 270 million
infections and 5.3 million of deaths worldwide. Several major variants of SARS-CoV-2 have …

Remdesivir is a direct-acting antiviral that inhibits RNA-dependent RNA polymerase from severe acute respiratory syndrome coronavirus 2 with high potency

CJ Gordon, EP Tchesnokov, E Woolner… - Journal of Biological …, 2020 - ASBMB
Effective treatments for coronavirus disease 2019 (COVID-19) are urgently needed to control
this current pandemic, caused by severe acute respiratory syndrome coronavirus 2 (SARS …

Identification of 5-HT2A receptor signaling pathways associated with psychedelic potential

J Wallach, AB Cao, MM Calkins, AJ Heim… - Nature …, 2023 - nature.com
Serotonergic psychedelics possess considerable therapeutic potential. Although 5-HT2A
receptor activation mediates psychedelic effects, prototypical psychedelics activate both 5 …

ProMod3—A versatile homology modelling toolbox

G Studer, G Tauriello, S Bienert, M Biasini… - PLoS computational …, 2021 - journals.plos.org
Computational methods for protein structure modelling are routinely used to complement
experimental structure determination, thus they help to address a broad spectrum of …

Inhibition of SARS-CoV 3CL protease by flavonoids

S Jo, S Kim, DH Shin, MS Kim - Journal of enzyme inhibition and …, 2020 - Taylor & Francis
There were severe panics caused by Severe Acute Respiratory Syndrome (SARS) and
Middle-East Respiratory Syndrome-Coronavirus. Therefore, researches targeting these …

Cardiac late sodium channel current is a molecular target for the sodium/glucose cotransporter 2 inhibitor empagliflozin

K Philippaert, S Kalyaanamoorthy, M Fatehi, W Long… - Circulation, 2021 - Am Heart Assoc
Background: SGLT2 (sodium/glucose cotransporter 2) inhibitors exert robust
cardioprotective effects against heart failure in patients with diabetes, and there is intense …

Dynamics of the ACE2–SARS-CoV-2/SARS-CoV spike protein interface reveal unique mechanisms

A Ali, R Vijayan - Scientific reports, 2020 - nature.com
Abstract The coronavirus disease 2019 (COVID-19) pandemic, caused by the severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), is a major public health concern. A …

Widespread exposure to SARS-CoV-2 in wildlife communities

AR Goldberg, KE Langwig, KL Brown… - nature …, 2024 - nature.com
Pervasive SARS-CoV-2 infections in humans have led to multiple transmission events to
animals. While SARS-CoV-2 has a potential broad wildlife host range, most documented …