Computational protein design for COVID-19 research and emerging therapeutics

P Kalita, T Tripathi, AK Padhi - ACS Central Science, 2023 - ACS Publications
As the world struggles with the ongoing COVID-19 pandemic, unprecedented obstacles
have continuously been traversed as new SARS-CoV-2 variants continually emerge …

From De Novo Design to Redesign: Harnessing Computational Protein Design for Understanding SARS-CoV-2 Molecular Mechanisms and Developing Therapeutics

AK Padhi, P Kalita, S Maurya, KM Poluri… - The Journal of …, 2023 - ACS Publications
The continuous emergence of novel SARS-CoV-2 variants and subvariants serves as
compelling evidence that COVID-19 is an ongoing concern. The swift, well-coordinated …

[HTML][HTML] Resources and computational strategies to advance small molecule SARS-CoV-2 discovery: Lessons from the pandemic and preparing for future health …

N Singh, BO Villoutreix - Computational and Structural Biotechnology …, 2021 - Elsevier
There is an urgent need to identify new therapies that prevent SARS-CoV-2 infection and
improve the outcome of COVID-19 patients. This pandemic has thus spurred intensive …

[HTML][HTML] Peptide-Based Strategies Against SARS-CoV-2 Attack: An Updated In Silico Perspective

G Moroy, P Tuffery - Frontiers in Drug Discovery, 2022 - frontiersin.org
Because of its scale and suddenness, the SARS-CoV-2 pandemic has created an
unprecedented challenge in terms of drug development. Apart from being natural …

[HTML][HTML] Protein structure-based in-silico approaches to drug discovery: Guide to COVID-19 therapeutics

Y Gupta, OV Savytskyi, M Coban, A Venugopal… - Molecular Aspects of …, 2023 - Elsevier
With more than 5 million fatalities and close to 300 million reported cases, COVID-19 is the
first documented pandemic due to a coronavirus that continues to be a major health …

Multivalent designed proteins neutralize SARS-CoV-2 variants of concern and confer protection against infection in mice

AC Hunt, JB Case, YJ Park, L Cao, K Wu… - Science translational …, 2022 - science.org
New variants of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) continue to
arise and prolong the coronavirus disease 2019 (COVID-19) pandemic. Here, we used a …

AI-enhanced protein design makes proteins that have never existed

M Eisenstein - nature biotechnology, 2023 - nature.com
On 26 January, Profluent came out of stealth mode with $9 million in seed funding to support
the company's efforts to apply machine learning (ML) to engineer novel functional proteins …

Computational design of potent D-peptide inhibitors of SARS-CoV-2

PA Valiente, H Wen, S Nim, JA Lee… - Journal of medicinal …, 2021 - ACS Publications
Blocking the association between the severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) spike protein receptor-binding domain (RBD) and the human angiotensin …

Computational design and experimental validation of ACE2-derived peptides as SARS-CoV-2 receptor binding domain inhibitors

S Sarma, SM Herrera, X Xiao… - The Journal of …, 2022 - ACS Publications
The COVID-19 pandemic has caused significant social and economic disruption across the
globe. Cellular entry of SARS-CoV-2 into the human body is mediated via binding of the …

Computational design of peptides to block binding of the SARS-CoV-2 spike protein to human ACE2

X Huang, R Pearce, Y Zhang - Biorxiv, 2020 - biorxiv.org
The outbreak of COVID-19 has now become a global pandemic and it continues to spread
rapidly worldwide, severely threatening lives and economic stability. Making the problem …