Identification of chymotrypsin-like protease inhibitors of SARS-CoV-2 via integrated computational approach
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 …
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
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 …
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 …
regeneration. Aberrant postnatal Hedgehog signalling leads to several malignancies …
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 …
for oral absorption and accessibility to intracellular tough targets. Here, starting with a drug …
Characterization of SARS2 Nsp15 nuclease activity reveals it's mad about U
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 …
and evade host immune defense systems. Previous structures of Nsp15 from across …
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 …
spectrum antiviral drug target. Despite the enormous progress in structure elucidation, the …
Assessing lysine and cysteine reactivities for designing targeted covalent kinase inhibitors
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 …
covalent kinase inhibitor design targets a reactive cysteine; however, this strategy is limited …
[HTML][HTML] Protein control of photochemistry and transient intermediates in phytochromes
Phytochromes are ubiquitous photoreceptors responsible for sensing light in plants, fungi
and bacteria. Their photoactivation is initiated by the photoisomerization of the embedded …
and bacteria. Their photoactivation is initiated by the photoisomerization of the embedded …
Identification of cryptic binding sites using MixMD with standard and accelerated molecular dynamics
RD Smith, HA Carlson - Journal of chemical information and …, 2021 - ACS Publications
Protein dynamics play an important role in small molecule binding and can pose a
significant challenge in the identification of potential binding sites. Cryptic binding sites have …
significant challenge in the identification of potential binding sites. Cryptic binding sites have …
Recognition of single-stranded nucleic acids by small-molecule splicing modulators
Risdiplam is the first approved small-molecule splicing modulator for the treatment of spinal
muscular atrophy (SMA). Previous studies demonstrated that risdiplam analogues have two …
muscular atrophy (SMA). Previous studies demonstrated that risdiplam analogues have two …