Results 51 to 60 of about 41,275 (293)

Beyond Nature's Blueprint: Macrocyclic Peptides Containing Unnatural Amino Acids in Therapeutic Development

Angewandte Chemie, EarlyView.
Strategic incorporation of unnatural amino acids transforms macrocyclic peptides into drug‐like molecules capable of engaging challenging targets. These building blocks enhance stability, permeability, and bioavailability, accelerating the development of next‐generation peptide therapeutics.
Krishna K. Sharma, Komal Sharma, Anku Sharma, Kamya Rao, Rahul Jain, Brett VanVeller   +5 more
wiley   +2 more sources

Knowledge-guided diffusion model for 3D ligand-pharmacophore mapping

Nature Communications
Pharmacophores are abstractions of essential chemical interaction patterns, holding an irreplaceable position in drug discovery. Despite the availability of many pharmacophore tools, the adoption of deep learning for pharmacophore-guided drug discovery ...
Jun-Lin Yu, Cong Zhou, Xiang-Li Ning, Jun Mou, Fan-Bo Meng, Jing-Wei Wu, Yi-Ting Chen, Biao-Dan Tang, Xiang-Gen Liu, Guo-Bo Li   +9 more
doaj   +1 more source

GPCRs Revisited: New Insights Lead to Novel Drugs

Pharmaceuticals, 2011
GPCRs play a critical role in human physiology and are a prime target for drug discovery globally. Novel insights into the functions of GPCRs are providing unique approaches to modulate these proteins to generate unique drug candidates.
Terry Reisine, Richard M. Eglen
doaj   +1 more source

Discovery of inhibitors against SARS-CoV-2 associated fungal coinfections via virtual screening, ADMET evaluation, PASS, molecular docking, dynamics and pharmacophore studies

Arab Journal of Basic and Applied Sciences, 2022
The black fungus is a SARS-CoV-2-associated fungal co-infection. Mechanisms by which antifungal drugs act against Mucormycosis are by inhibition of enzymes implicated in ergosterol biosynthesis or cell wall formation or the drug interaction directly with
Talia Serseg, Khedidja Benarous, Menaouar Serseg, Hafiz Muzzammel Rehman, Youness El Bakri, Souraya Goumri-Said   +5 more
doaj   +1 more source

A New Recruitable E3 Ligase UHRF1 Supporting Targeted Protein Degradation: A Minimal Azide as a Recruitment Ligand

Advanced Science, EarlyView.
Targeted protein degradation is often limited by the scarcity of usable E3 ligases. Herein, we report the first small‐molecule GPX4 degraders that incorporate either electrophilic warheads or a minimal azide group as an E3 recruitment ligand. The azide‐based degrader DK‐5070 effectively drives potent GPX4 degradation; mechanistic studies reveal that ...
Zehong Lin, Kang Duan, Rui Wan, Tao Jiang, Jinzhe Wei, Miao Sun, Mariia A. Skryl'nikova, Maxim A. Gureev, Zhi‐Min Zhang, Zhang Zhang, Ke Ding, Nan Ma, Tongzheng Liu, Yi Tan, Zhengqiu Li   +14 more
wiley   +1 more source

Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping [PDF]

, 2006
The goal of this thesis was the development, evaluation and application of novel virtual screening approaches for the rational compilation of high quality pharmacological screening libraries. The criteria for a high quality were a high probability of the
Renner, Steffen
core  

Pharmacophore-based virtual screening, molecular docking and molecular dynamics simulation for identification of potential ERK inhibitors

, 2023
As the downstream component of the mitogen-activated protein kinases (MAPK) pathway, the extracellular signal-regulated kinase (ERK) is responsible for phosphorylating a broad range of substrates in cell proliferation, differentiation, and survival ...
Mi Zhang (42795), Yafeng Tian (8613102), Hua Hou (1751110), Panpan Heng (5899574), Baoshan Wang (1667401)   +4 more
core   +1 more source

A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design

Advanced Science, EarlyView.
MolDBG is a site‐aware, sequence‐only framework that unifies drug‐target affinity prediction, binding‐site identification, and affinity‐conditioned molecular generation for structured proteins. Guided by multi‐task binding‐site supervision, it aligns interaction‐critical residues before learning drug‐target representations and simultaneously infers ...
Gang Luo, Qianqian Zhang, Chenhao Wang, Zhiheng Yi, Alex Jinpeng Wang, Jing Tang, Min Li   +6 more
wiley   +1 more source

A de‐novo Approach Towards Divergent [3+2π/σ] Photocycloadditions of Nitrones via Assembly‐Controlled Kinetic Electron Transfer Gating

Angewandte Chemie, EarlyView.
A metal‐free photocatalytic platform converts nitrones into 4‐isoxazolines and oxa–aza–bicycloheptanes through divergent [3+2π/σ] cycloadditions. Assembly‐controlled kinetic electron transfer gating dictates substrate activation, enabling selective reactivity beyond thermodynamic expectations.
Nayan Saha, Rajesh Kancherla, Jorge Escorihuela, Shana Chandran, Mrinal K. Bera, Magnus Rueping, Burkhard König   +6 more
wiley   +2 more sources

How to Identify a Pharmacophore

Chemistry & Biology, 2008
The inhibition of chitinases by argifin and progressively dissected analogs had been studied by a combination of kinetic and crystallographic methods (Andersen et al., 2008). This work also leads to a general understanding of structure-activity relationships for inhibitors with one distinct pharmacophor.
openaire   +3 more sources