Assessing the potential contribution of in silico studies in discovering drug candidates that interact with various SARS-CoV-2 receptors

AGA Mushebenge, SC Ugbaja, NA Mbatha… - International Journal of …, 2023 - mdpi.com
The COVID-19 pandemic has spurred intense research efforts to identify effective treatments
for SARS-CoV-2. In silico studies have emerged as a powerful tool in the drug discovery …

[HTML][HTML] Mechanistic Insights into Targeting SARS-CoV-2 Papain-like Protease in the Evolution and Management of COVID-19

NN Magwaza, AGA Mushebenge, SC Ugbaja… - BioChem, 2024 - mdpi.com
The COVID-19 pandemic, instigated by the emergence of the novel coronavirus, SARS-CoV-
2, created an incomparable global health crisis. Due to its highly virulent nature, identifying …

Drug repurposing: a nexus of innovation, science, and potential

MC De Rosa, R Purohit, AT García-Sosa - Scientific Reports, 2023 - nature.com
The urgency of finding therapeutic solutions for emerging and existing health challenges
has never been more pronounced. In the pursuit of this goal, the value of a strategy that …

A community effort in SARS‐CoV‐2 drug discovery

J Schimunek, P Seidl, K Elez, T Hempel… - Molecular …, 2024 - Wiley Online Library
The COVID‐19 pandemic continues to pose a substantial threat to human lives and is likely
to do so for years to come. Despite the availability of vaccines, searching for efficient small …

Computational analysis of the interactions between Ebselen and derivatives with the active site of the main protease from SARS-CoV-2

GS Rieder, PA Nogara, FB Omage, T Duarte… - … Biology and Chemistry, 2023 - Elsevier
The main protease (M pro) of the novel coronavirus SARS-CoV-2 is a key target for
developing antiviral drugs. Ebselen (EbSe) is a selenium-containing compound that has …

Antineoplastics for treating Alzheimer's disease and dementia: Evidence from preclinical and observational studies

V Das, JH Miller, CG Alladi, N Annadurai… - Medicinal Research …, 2024 - Wiley Online Library
As the world population ages, there will be an increasing need for effective therapies for
aging‐associated neurodegenerative disorders, which remain untreatable. Dementia due to …

3-Chymotrypsin-like Protease (3CLpro) of SARS-CoV-2: Validation as a Molecular Target, Proposal of a Novel Catalytic Mechanism, and Inhibitors in Preclinical and …

VMF Amorim, EP Soares, ASA Ferrari, DGS Merighi… - Viruses, 2024 - mdpi.com
Proteases represent common targets in combating infectious diseases, including COVID-19.
The 3-chymotrypsin-like protease (3CLpro) is a validated molecular target for COVID-19 …

Evaluation of molecular mechanisms of riboflavin anti-COVID-19 action reveals anti-inflammatory efficacy rather than antiviral activity

RA Akasov, OE Chepikova, TN Pallaeva… - … et Biophysica Acta (BBA …, 2024 - Elsevier
Background Riboflavin (vitamin B2) is one of the most important water-soluble vitamins and
a coenzyme involved in many biochemical processes. It has previously been shown that …

Simnotrelvir as a potential treatment for COVID-19

MW McCarthy - Expert Opinion on Pharmacotherapy, 2024 - Taylor & Francis
Introduction Simnotrelvir is a selective 3-chymotrypsin-like oral protease inhibitor with
activity against severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Areas …

Competitive SPR chaser assay to study biomolecular interactions with very slow binding dissociation rate constant

AMM Thinn, W Wang, Q Chen - Analytical Biochemistry, 2025 - Elsevier
Binding kinetics of drug and its target protein is crucial for the efficacy and safety of the drug.
Using surface plasmon resonance (SPR) technology, we performed a competitive SPR …