Development of orally bioavailable peptides targeting an intracellular protein: From a hit to a clinical KRAs inhibitor

M Tanada, M Tamiya, A Matsuo… - Journal of the …, 2023 - ACS Publications
Cyclic peptides as a therapeutic modality are attracting a lot of attention due to their potential
for oral absorption and accessibility to intracellular tough targets. Here, starting with a drug …

Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach

SA Khan, K Zia, S Ashraf, R Uddin… - Journal of Biomolecular …, 2021 - Taylor & Francis
Recently, the world has witnessed outbreak of a novel Coronavirus (SARS-CoV-2), the virus
which initially emerged in Wuhan, China has now made its way to a large part of the world …

Structure of hepcidin-bound ferroportin reveals iron homeostatic mechanisms

CB Billesbølle, CM Azumaya, RC Kretsch, AS Powers… - Nature, 2020 - nature.com
The serum level of iron in humans is tightly controlled by the action of the hormone hepcidin
on the iron efflux transporter ferroportin. Hepcidin regulates iron absorption and recycling by …

Smoothened stimulation by membrane sterols drives Hedgehog pathway activity

I Deshpande, J Liang, D Hedeen, KJ Roberts, Y Zhang… - Nature, 2019 - nature.com
Hedgehog signalling is fundamental to embryonic development and postnatal tissue
regeneration. Aberrant postnatal Hedgehog signalling leads to several malignancies …

Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CLpro

MA Alamri, M Tahir ul Qamar, MU Mirza… - Journal of …, 2021 - Taylor & Francis
The SARS-CoV-2 was confirmed to cause the global pandemic of coronavirus disease 2019
(COVID-19). The 3-chymotrypsin-like protease (3CLpro), an essential enzyme for viral …

Characterization of SARS2 Nsp15 nuclease activity reveals it's mad about U

MN Frazier, LB Dillard, JM Krahn, L Perera… - Nucleic acids …, 2021 - academic.oup.com
Nsp15 is a uridine specific endoribonuclease that coronaviruses employ to cleave viral RNA
and evade host immune defense systems. Previous structures of Nsp15 from across …

[HTML][HTML] Recent insights from molecular dynamics simulations for g protein-coupled receptor drug discovery

Y Zou, J Ewalt, HL Ng - International journal of molecular sciences, 2019 - mdpi.com
G protein-coupled receptors (GPCRs) are critical drug targets. GPCRs convey signals from
the extracellular to the intracellular environment through G proteins. Some ligands that bind …

Assessing lysine and cysteine reactivities for designing targeted covalent kinase inhibitors

R Liu, Z Yue, CC Tsai, J Shen - Journal of the American Chemical …, 2019 - ACS Publications
Targeted covalent inhibitor design is gaining increasing interest and acceptance. A typical
covalent kinase inhibitor design targets a reactive cysteine; however, this strategy is limited …

Unlocking precision in aptamer engineering: a case study of the thrombin binding aptamer illustrates why modification size, quantity, and position matter

MT Murray, SD Wetmore - Nucleic Acids Research, 2024 - academic.oup.com
The thrombin binding aptamer (TBA) is a prototypical platform used to understand the impact
of chemically-modified nucleotides on aptamer stability and target affinity. To provide …

Proton-coupled conformational activation of SARS coronavirus main proteases and opportunity for designing small-molecule broad-spectrum targeted covalent …

N Verma, JA Henderson, J Shen - Journal of the American …, 2020 - ACS Publications
The SARS coronavirus 2 (SARS-CoV-2) main protease (Mpro) is an attractive broad-
spectrum antiviral drug target. Despite the enormous progress in structure elucidation, the …