Results 41 to 50 of about 25,555 (231)

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

Leveraging Artificial Intelligence and Large Language Models for Cancer Immunotherapy

Advanced Science, EarlyView.
Cancer immunotherapy faces challenges in predicting treatment responses and understanding resistance mechanisms. Artificial intelligence (AI) and machine learning (ML) offer powerful solutions for cancer immunotherapy in patient stratification, biomarker discovery, treatment strategy optimization, and foundation model development.
Xinchao Wu, Mengtao Sun, Lusheng Li, Jieqiong Wang, Shibiao Wan   +4 more
wiley   +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

Dual Covalent Targeting of STING Cysteines 292/309 Disrupts Functional Oligomerization and Enables Potent Antagonist Development

Advanced Science, EarlyView.
We report a rational design strategy for STING antagonists by dual covalent targeting of Cys292/309 in its C‐terminal domain, directly preventing functional oligomerization. Through covalent warhead repurposing, we identified P005091 and revealed its unique dual‐cysteine mechanism.
Yuxuan Zhao, Ling Huang, Wenjing Qin, Bin Zhang, Yang Yang, Xue Chen, Xiaoquan Wang, Weilin Zhou, Feiyang Chen, Zhenyu Li, Liyuan Le, Yiqiu Zhang, Zhen Xiang, Lu Zhang, Fei Wang, Dan Lei, Zi‐zhe Cai, Ying Gao, Yong Chen, Xuecen Wang, Junmin Quan, Shuixing Zhang, Xianzhang Bu, Xin Yue   +23 more
wiley   +1 more source

Pharmacophore Discovery - Lessons Learned [PDF]

Frontiers in Medicinal Chemistry - Online, 2003
Pharmacophore discovery is one of the major elements of molecular modeling in the absence of X-ray structural data. While pharmacophores initially made their debut as a means for lead discovery, more recent refinements have brought them into the domain of lead optimization, e.g. as a means to define the molecular alignment in 3D-QSAR.
openaire   +2 more sources

PhAST: pharmacophore alignment search tool [PDF]

Chemistry Central Journal, 2009
We developed the Pharmacophore Alignment Search Tool (PhAST), a text-based technique for rapid hit and lead structure searching in large compound databases. For each molecule, a two-dimensional graph of potential pharmacophoric points (PPPs) is created, which has an identical topology as the original molecule with implicit hydrogen atoms.
Hähnke, Volker Dirk, Hofmann, Bettina, Proschak, Ewgenij, Steinhilber, Dieter, Schneider, Gisbert (Prof. Dr.)   +4 more
openaire   +4 more sources

ESCRT‐Mimetic Nanodegrader Targets STING for Anti‐Inflammatory Therapy

Advanced Science, EarlyView.
A nanoplatform‐enabled targeted protein degradation strategy is presented to regulate aberrant STING signaling. STING‐ATTEC induces selective autophagic degradation of STING via formation of a STING–ATTEC–LC3 ternary complex, while the cationic FA‐LNP+ system enhances LC3 generation and targeted delivery. Together, this synergistic approach efficiently
Fuyuan Zhou, Qiming Zhai, Zhihao Yao, Qing Li, Yan Yang, Si Wang, Chao Huang, Liangjing Xin, Tao Chen, Jinlin Song   +9 more
wiley   +1 more source

Sugar‐Armored Pesticides: Self‐Assembled System for Enhanced Foliar Adhesion and Sustained Delivery of Hydrophobic Antimicrobials Against Bacterial Diseases

Advanced Science, EarlyView.
This study develops a sugar‐armored, self‐assembled pesticide delivery system that enhances foliar adhesion, provides sustained release, effectively disrupts biofilms, and demonstrates superior bactericidal activity for improved disease control.
Jinghan Yang, Juan Liu, Xiaohui Wang, Peiyi Wang   +3 more
wiley   +1 more source

Prediction of Premature Termination Codon Suppressing Compounds for Treatment of Duchenne Muscular Dystrophy Using Machine Learning

Molecules, 2020
A significant percentage of Duchenne muscular dystrophy (DMD) cases are caused by premature termination codon (PTC) mutations in the dystrophin gene, leading to the production of a truncated, non-functional dystrophin polypeptide.
Kate Wang, Eden L. Romm, Valentina L. Kouznetsova, Igor F. Tsigelny   +3 more
doaj   +1 more source

Towards a Pharmacophore for Amyloid [PDF]

PLoS Biology, 2011
Diagnosing and treating Alzheimer's and other diseases associated with amyloid fibers remains a great challenge despite intensive research. To aid in this effort, we present atomic structures of fiber-forming segments of proteins involved in Alzheimer's disease in complex with small molecule binders, determined by X-ray microcrystallography.
Landau, Meytal, Sawaya, Michael R, Faull, Kym F, Laganowsky, Arthur, Jiang, Lin, Sievers, Stuart A, Liu, Jie, Barrio, Jorge R, Eisenberg, David   +8 more
openaire   +5 more sources