Multitarget compounds bearing tacrine-and donepezil-like structural and functional motifs for the potential treatment of Alzheimer's disease
L Ismaili, B Refouvelet, M Benchekroun, S Brogi… - Progress in …, 2017 - Elsevier
Alzheimer's disease is a multifactorial and fatal neurodegenerative disorder characterized
by decline of cholinergic function, deregulation of other neurotransmitter systems, β-amyloid …
by decline of cholinergic function, deregulation of other neurotransmitter systems, β-amyloid …
Drug design for CNS diseases: polypharmacological profiling of compounds using cheminformatic, 3D-QSAR and virtual screening methodologies
HIGHLIGHTS Many CNS targets are being explored for multi-target drug design New
databases and cheminformatic methods enable prediction of primary pharmaceutical target …
databases and cheminformatic methods enable prediction of primary pharmaceutical target …
Deciphering the interactions of bioactive compounds in selected traditional medicinal plants against Alzheimer's diseases via pharmacophore modeling, auto-QSAR …
Neurodegenerative diseases, for example Alzheimer's, are perceived as driven by
hereditary, cellular, and multifaceted biochemical actions. Numerous plant products, for …
hereditary, cellular, and multifaceted biochemical actions. Numerous plant products, for …
Molecular docking and QSAR analyses of aromatic heterocycle thiosemicarbazone analogues for finding novel tyrosinase inhibitors
H Dong, J Liu, X Liu, Y Yu, S Cao - Bioorganic chemistry, 2017 - Elsevier
A collection of 36 thiosemicarbazone analogues possessed a broad span of tyrosinase
inhibitory activities was designed and obtained. Robust and reliable CoMFA and CoMSIA …
inhibitory activities was designed and obtained. Robust and reliable CoMFA and CoMSIA …
Receptor-guided 3D-QSAR studies, molecular dynamics simulation and free energy calculations of Btk kinase inhibitors
PK Balasubramanian, A Balupuri, HY Kang… - BMC systems biology, 2017 - Springer
Abstract Background Bruton tyrosine kinase (Btk) plays an important role in B-cell
development, differentiation, and signaling. It is also found be in involved in male …
development, differentiation, and signaling. It is also found be in involved in male …
Development of Activity Rules and Chemical Fragment Design for In Silico Discovery of AChE and BACE1 Dual Inhibitors against Alzheimer's Disease
LQ Bao, D Baecker, DT Mai Dung, N Phuong Nhung… - Molecules, 2023 - mdpi.com
Multi-target drug development has become an attractive strategy in the discovery of drugs to
treat of Alzheimer's disease (AzD). In this study, for the first time, a rule-based machine …
treat of Alzheimer's disease (AzD). In this study, for the first time, a rule-based machine …
Computational design of novel flavonoid analogues as potential AChE inhibitors: analysis using group-based QSAR, molecular docking and molecular dynamics …
C Vats, JK Dhanjal, S Goyal, N Bharadvaja… - Structural Chemistry, 2015 - Springer
Acetyl cholinesterase (AChE) is an enzyme associated with the loss of cholinergic neurones
in Alzheimer's disease. Acetylcholine is an important neurotransmitter found in the brain and …
in Alzheimer's disease. Acetylcholine is an important neurotransmitter found in the brain and …
Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular …
Y Wang, S Feng, H Gao, J Wang - Journal of Biomolecular …, 2020 - Taylor & Francis
Phosphopantetheine adenylyltransferase (PPAT) has been recognized as a promising
target to develop novel antimicrobial agents, which is a hexameric enzyme that catalyzes the …
target to develop novel antimicrobial agents, which is a hexameric enzyme that catalyzes the …
2D, 3D-QSAR and molecular docking of 4 (1H)-quinolones analogues with antimalarial activities
TPJ Villalobos, RG Ibarra, JJM Acosta - Journal of Molecular Graphics and …, 2013 - Elsevier
Cytochrome bc 1 has become a major focus as a molecular target in malaria parasites,
which are the most important vector-borne infectious disease in the world. The inhibition of …
which are the most important vector-borne infectious disease in the world. The inhibition of …
Advances in quantitative structure–activity relationship models of anti-Alzheimer's agents
Introduction: Alzheimer's disease (AD) is one of the lethal diseases, mainly affecting older
people. The unclear root cause and involvement of various enzymes in the pathological …
people. The unclear root cause and involvement of various enzymes in the pathological …