[HTML][HTML] Molecular docking and dynamics simulation studies predict potential anti-ADAR2 inhibitors: Implications for the treatment of cancer, neurological …

E Broni, A Striegel, C Ashley, PO Sakyi… - International Journal of …, 2023 - mdpi.com
Altered RNA editing has been linked to several neurodevelopmental disorders, including
autism spectrum disorder (ASD) and intellectual disability, in addition to depression …

[HTML][HTML] In Silico Discovery of Potential Inhibitors Targeting the RNA Binding Loop of ADAR2 and 5-HT2CR from Traditional Chinese Natural Compounds

E Broni, C Ashley, M Velazquez, S Khan… - International Journal of …, 2023 - mdpi.com
Adenosine deaminase acting on RNA 2 (ADAR2) is an important enzyme involved in RNA
editing processes, particularly in the conversion of adenosine to inosine in RNA molecules …

[HTML][HTML] High-throughput screening to identify potential inhibitors of the Zα domain of the adenosine deaminase 1 (ADAR1)

H Choudhry - Saudi Journal of Biological Sciences, 2021 - Elsevier
Adenosine deaminases acting on RNA 1 (ADAR1) are enzymes involved in editing
adenosine to inosine in the dsRNAs of cells associated with cancer development. The p150 …

[HTML][HTML] QSAR, simulation techniques, and ADMET/pharmacokinetics assessment of a set of compounds that target MAO-B as anti-Alzheimer agent

A Ajala, A Uzairu, GA Shallangwa… - Future Journal of …, 2023 - Springer
Background Alzheimer's disease (AD), the most common cause of dementia in the elderly, is
a progressive neurodegenerative disorder that gradually affects cognitive function and …

QSAR, Molecular Docking, Dynamic Simulation and Kinetic Study of Monoamine Oxidase B Inhibitors as Anti-Alzheimer Agent

A Ajala, A Uzairu, GA Shallangwa, AE Stephen - Chemistry Africa, 2023 - Springer
Alzheimer's disease (AD) is a neurological ailment that affects the elderly, causes dementia
and cognitive impairment. The disease's specific mechanism has yet to be uncovered. New …

Multiple QSAR and molecular modelling for identification of potent human adenovirus inhibitors

SN Mali, A Pandey - Journal of the Indian Chemical Society, 2021 - Elsevier
This study has investigated docking-based 2D-and 3D-quantitative structure-activity
relationships (QSARs) for a range of 53 hydroxybenzamide analogues as anti-Human …

In silico structure prediction and inhibition mechanism studies of AtHDA14 as revealed by homology modeling, docking, molecular dynamics simulation

ML Zhao, W Wang, H Nie, SS Cao, LF Du - Computational Biology and …, 2018 - Elsevier
Histone deacetylases (HDACs) play a significant role in the epigenetic mechanism by
catalyzing deacetylation of lysine on histone in both animals and plants. HDACs involved in …

[HTML][HTML] In silico molecular docking analysis of karanjin against alzheimer's and parkinson's diseases as a potential natural lead molecule for new drug design …

C Gnanaraj, M Sekar, S Fuloria, SS Swain, SH Gan… - Molecules, 2022 - mdpi.com
Parkinson's disease (PD) and Alzheimer's disease (AD) are neurodegenerative disorders
that have emerged as among the serious health problems of the 21st century. The …

Molecular docking, QSAR and ADMET based mining of natural compounds against prime targets of HIV

J Vora, S Patel, S Sinha, S Sharma… - Journal of …, 2019 - Taylor & Francis
AIDS is one of the multifaceted diseases and this underlying complexity hampers its
complete cure. The toxicity of existing drugs and emergence of multidrug-resistant virus …

In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profile

C Remya, KV Dileep, I Tintu, EJ Variyar… - Journal of molecular …, 2013 - Springer
Acetylcholinesterase (AChE) inhibitors are currently in focus for the pharmacotherapy of
Alzheimer's disease (AD). These inhibitors increase the level of acetylcholine in the brain …