Results 31 to 40 of about 17,208,238 (361)

Drug Discovery for Mycobacterium tuberculosis Using Structure-Based Computer-Aided Drug Design Approach

International Journal of Molecular Sciences, 2021
Developing new, more effective antibiotics against resistant Mycobacterium tuberculosis that inhibit its essential proteins is an appealing strategy for combating the global tuberculosis (TB) epidemic.
Murtala A. Ejalonibu, S. Ogundare, Ahmed A. Elrashedy, Morufat A Ejalonibu, Monsurat M. Lawal, N. Mhlongo, Hezekiel M. Kumalo   +6 more
semanticscholar   +1 more source

Macrocyclization of linear molecules by deep learning to facilitate macrocyclic drug candidates discovery

Nature Communications, 2023
Interest in macrocycles as potential therapeutic agents has increased rapidly. Macrocyclization of bioactive acyclic molecules provides a potential avenue to yield novel chemical scaffolds, which can contribute to the improvement of the biological ...
Yanyan Diao, Dandan Liu, Huan Ge, Rongrong Zhang, Kexin Jiang, Runhui Bao, Xiaoqian Zhu, Hongjie Bi, Wenjie Liao, Ziqi Chen, Kai Zhang, Rui Wang, Lili Zhu, Zhenjiang Zhao, Qiaoyu Hu, Honglin Li   +15 more
doaj   +1 more source

Rational Drug Design Paradigms: The Odyssey for Designing Better Drugs

Combinatorial Chemistry & High Throughput Screening, 2015
Due to the time and effort requirements for the development of a new drug, and the high attrition rates associated with this developmental process, there is an intense effort by academic and industrial researchers to find novel ways for more effective drug development schemes.
Kellici T, Ntountaniotis D, Vrontaki E, Liapakis G, MoutevelisMinakakis P, Kokotos G, Hadjikakou S, Tzakos AG, Afantitis A, Melagraki G, Bryant S, Langer T, Di Marzo V, Mavromoustakos T   +13 more
openaire   +4 more sources

Sex-dependent neuronal effects of α-synuclein reveal that GABAergic transmission is neuroprotective of sleep-controlling neurons

Cell & Bioscience, 2023
Background Sleep disorders (SDs) are a symptom of the prodromal phase of neurodegenerative disorders that are mechanistically linked to the protein α-synuclein (α-syn) including Parkinson’s disease (PD).
Altair Brito Dos Santos, Siganya Thaneshwaran, Lara Kamal Ali, César Ramón Romero Leguizamón, Yang Wang, Morten Pilgaard Kristensen, Annette E. Langkilde, Kristi A. Kohlmeier   +7 more
doaj   +1 more source

AI-based disease risk score for community-acquired pneumonia hospitalization

iScience, 2023
Summary: Community-acquired pneumonia (CAP) is an acute infection involving the parenchyma of the lungs, which is acquired outside of the hospital. Population-wide real-world data and artificial intelligence (AI) were used to develop a disease risk score
Saeed Shakibfar, Morten Andersen, Maurizio Sessa   +2 more
doaj   +1 more source

Modular assembly of indole alkaloids enabled by multicomponent reaction

Nature Communications, 2023
Indole alkaloids are one of the largest alkaloid classes, proving valuable structural moiety in pharmaceuticals. Although methods for the synthesis of indole alkaloids are constantly explored, the direct single-step synthesis of these chemical entities ...
Jiaming Li, Zhencheng Lai, Weiwei Zhang, Linwei Zeng, Sunliang Cui   +4 more
doaj   +1 more source

REINVENT 2.0: An AI Tool for De Novo Drug Design

Journal of Chemical Information and Modeling, 2020
In the past few years, we have witnessed a renaissance of the field of molecular de novo drug design. The advancements in deep learning and artificial intelligence (AI) have triggered an avalanche of ideas on how to translate such techniques to a variety
Thomas Blaschke, Josep Arús‐Pous, Hongming Chen, Christian Margreitter, C. Tyrchan, O. Engkvist, K. Papadopoulos, Atanas Patronov   +7 more
semanticscholar   +2 more sources

Discovery of N-benzyl hydroxypyridone carboxamides as a novel and potent antiviral chemotype against human cytomegalovirus (HCMV)

Acta Pharmaceutica Sinica B, 2022
Current drugs for treating human cytomegalovirus (HCMV) infections are limited by resistance and treatment-associated toxicities. In developing mechanistically novel HCMV antivirals, we discovered an N-benzyl hydroxypyridone carboxamide antiviral hit (8a)
Sameera Senaweera, Tiffany C. Edwards, Jayakanth Kankanala, Yan Wang, Rajkumar Lalji Sahani, Jiashu Xie, Robert J. Geraghty, Zhengqiang Wang   +7 more
doaj   +1 more source

Akt1 inhibition promotes breast cancer metastasis through EGFR-mediated β-catenin nuclear accumulation

Cell Communication and Signaling, 2018
Background Knockdown of Akt1 promotes Epithelial-to-Mesenchymal Transition in breast cancer cells. However, the mechanisms are not completely understood.
Wei Li, Jiu-Zhou Hou, Jie Niu, Zhuo-Qing Xi, Chang Ma, Hua Sun, Chao-Jie Wang, Dong Fang, Qin Li, Song-Qiang Xie   +9 more
doaj   +1 more source

Pazopanib Combined With Vincristine and Irinotecan in Relapsed Wilms Tumor: Encouraging Outcomes in a Heavily Pretreated Pediatric Cohort

Pediatric Blood &Cancer, EarlyView.
ABSTRACT Background While Wilms tumor (WT) typically has a favorable prognosis, relapsed cases—especially those with high‐risk histology—remain therapeutically challenging after intensive frontline therapy. The combination of vincristine and irinotecan has demonstrated activity in pediatric solid tumors, and pazopanib, a multi‐targeted tyrosine kinase ...
Maria Debora De Pasquale, Alessandro Crocoli, Giuseppe Maria Milano, Pierluigi Di Paolo, Francesca Diomedi Camassei, Ida Russo, Annalisa Serra   +6 more
wiley   +1 more source