Results 31 to 40 of about 1,790,908 (315)

Synthesis and Antiviral Evaluation of New N-acylhydrazones Containing Glycine Residue [PDF]

, 2011
N-acylhydrazones containing glycine residue 3a-j and 8a-h were synthesized as HIV-1 capsid protein assembly inhibitors. The structures of the novel N-acylhydrazone derivatives were characterized using different spectroscopic methods.
He, Meizi, Tang, Shixing, Tian, Baohe, Ming Yang, Shixing Tang, Shuguang Chen, Chen, Shuguang, Zhiwu Tan, Indira Hewlett, Jin, Yinxue, Yinxue Jin, Meizi He, Yang, Ming, Tan, Zhiwu, Hewlett, Indira, Baohe Tian   +15 more
core   +1 more source

DrugEx v3: Scaffold-Constrained Drug Design with Graph Transformer-based Reinforcement Learning [PDF]

, 2021
Due to the large drug-like chemical space available to search for feasible drug-like molecules, rational drug design often starts from specific scaffolds to which side chains/substituents are added or modified. With the rapid growth of the application of
Adriaan P. , IJzerman, Xuhan, Liu, Kai, Ye, Gerard J. P. , van Westen, Herman W. T. , van Vlijmen   +4 more
core   +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

Structure-Activity Relationships (SAR) Research of Thiourea Derivatives as Dual Inhibitors Targeting both HIV-1 Capsid and Human Cyclophilin A [PDF]

, 2010
HIV-1 capsid (CA) and human cyclophilin A (CypA) play important roles in HIV-1 assembly and disassembly processes, which are critical in HIV-1 replication.
He, Meizi, Tang, Shixing, Jin, Yinxue, Yu, Fei, Yang, Ming, Tan, Zhiwu, Hewlett, Indira, Chen, Kan, Li, Jiebo   +8 more
core   +1 more source

Posterior Segment Ophthalmic Drug Delivery: Role of Muco-Adhesion with a Special Focus on Chitosan [PDF]

, 2021
Posterior segment eye diseases (PSEDs) including age macular degeneration (AMD) and diabetic retinopathy (DR) are amongst the major causes of irreversible blindness worldwide.
Chauhan, Anuj, Butsabarat Klahan, Klahan, Butsabarat, O\u27Reilly, Niall J, Byrne, Mark, Anuj Chauhan, Fitzhenry, Laurence, Burhan, Ayah Mohammad, Andrés-Guerrero, Vanessa, Cummins, Wayne, Hughes, Helen, Helen Hughes, Ayah Mohammad Burhan, Mark E. Byrne, Vanessa Andrés-Guerrero, Wayne Cummins, Laurence Fitzhenry, Niall J. O’Reilly   +17 more
core   +2 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

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

Rational Drug Design Rational Drug Design

, 2017
For the past three decades rationale drug design (RDD) has been developing as an innovative, rapid and successful way to discover new drug candidates. Many strategies have been followed and several targets with diverse structures and different biological roles have been investigated. Despite the variety of computational tools available, one can broadly
Khaled H. Barakat, Michael Houghton, D. Lorne Tyrrel, Jack A. Tuszynski   +3 more
openaire   +1 more source

Explainability and white box in drug discovery [PDF]

, 2023
Recently, artificial intelligence (AI) techniques have been increasingly used to overcome the challenges in drug discovery. Although traditional AI techniques generally have high accuracy rates, there may be difficulties in explaining the decision ...
Kevser Kübra Kırboğa, Ecir Uğur Küçüksille, Abbasi, Sumra, Sumra Abbasi, Kirboga, Kevser Kubra, Kucuksille, Ecir Ugur   +5 more
core   +1 more source

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