Deciphering the Interactions of Bioactive Compounds in Selected Traditional Medicinal Plants against Alzheimer’s Diseases via Pharmacophore Modeling, Auto-QSAR, and Molecular Docking Approaches

Quantitative structure-activity relationship (QSAR) and design of novel ligands that demonstrate high potency and target selectivity as protein tyrosine phosphatase 1B (PTP 1B) inhibitors as an effective strategy used to model anti-diabetic agents

(2020) David Ebuka Arthur et al.   JOURNAL OF RECEPTORS AND SIGNAL TRANSDUCTION

In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme

(2020) Nayim Sepay et al.   STRUCTURAL CHEMISTRY

Deciphering the interaction of puerarin with cancer macromolecules: An in silico investigation

(2020) Oluwafemi Adeleke Ojo et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Spondias mombim L. (Anacardiaceae): Chemical fingerprints, inhibitory activities, and molecular docking on key enzymes relevant to erectile dysfunction and Alzheimer's diseases

(2019) Oluwafemi Adeleke Ojo et al.   JOURNAL OF FOOD BIOCHEMISTRY

Molecular Modeling Studies of Anti-Alzheimer Agents by QSAR, Molecular Docking and Molecular Dynamic Simulations Techniques

(2019) Rahman Abdizadeh et al.   Medicinal Chemistry

Exploring 2D-QSAR for prediction of beta-secretase 1 (BACE1) inhibitory activity against Alzheimer’s disease

(2019) V. Kumar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

3D-QSAR and in-silico Studies of Natural Products and Related Derivatives as Monoamine Oxidase Inhibitors

(2018) Priyanka Dhiman et al.   Current Neuropharmacology

On the virtues of automated quantitative structure–activity relationship: the new kid on the block

(2018) Marcelo T de Oliveira et al.   Future Medicinal Chemistry

In silico studies on novel inhibitors of MERS-CoV: Structure-based pharmacophore modeling, database screening and molecular docking

(2018) Awwad A. Radwan et al.   TROPICAL JOURNAL OF PHARMACEUTICAL RESEARCH

Monoaminergic Neuromodulation of Sensory Processing

(2018) Simon N. Jacob et al.   Frontiers in Neural Circuits

Multi-functional activities of citrus flavonoid narirutin in Alzheimer’s disease therapeutics: An integrated screening approach and in vitro validation

(2017) Sandipan Chakraborty et al.   INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES

PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database

(2017) Xia Wang et al.   NUCLEIC ACIDS RESEARCH

Prediction of Anti-Alzheimer's Activity of Flavonoids Targeting Acetylcholinesterase in silico

(2017) Subrata Das et al.   PHYTOCHEMICAL ANALYSIS

Synthesis, antimicrobial evaluation and QSAR studies of p- coumaric acid derivatives

(2017) Anurag Khatkar et al.   Arabian Journal of Chemistry

Predicting human intestinal absorption of diverse chemicals using ensemble learning based QSAR modeling approaches

(2016) Nikita Basant et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Synthesis and inhibitory properties of some carbamates on carbonic anhydrase and acetylcholine esterase

(2016) Süleyman Yılmaz et al.   JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY

QSAR, docking, and Molecular dynamic studies on the polyphenolic as inhibitors of β-amyloid aggregation

(2016) Najmeh Mahmoodabadi et al.   MEDICINAL CHEMISTRY RESEARCH

Prediction of human intestinal absorption of drug compounds

(2016) E. V. Radchenko et al.   RUSSIAN CHEMICAL BULLETIN

Understanding the structural requirements of cyclic sulfone hydroxyethylamines as hBACE1 inhibitors against Aβ plaques in Alzheimer's disease: a predictive QSAR approach

(2016) Pravin Ambure et al.   RSC Advances

What is the future of PEGylated therapies?

(2015) Magdalena Swierczewska et al.   EXPERT OPINION ON EMERGING DRUGS

DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis

(2015) Thomas Sander et al.   Journal of Chemical Information and Modeling

2014 Alzheimer's disease facts and figures

(2014)   Alzheimers & Dementia

Inhibitors of Acetylcholinesterase and Butyrylcholinesterase Meet Immunity

(2014) Miroslav Pohanka   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Identification and distribution of projections from monoaminergic and cholinergic nuclei to functionally differentiated subregions of prefrontal cortex

(2013) Daniel J. Chandler et al.   BRAIN RESEARCH

Acetylcholinesterase Inhibitors: Pharmacology and Toxicology

(2013) Mirjana B. Colovic et al.   Current Neuropharmacology

Genome-based approaches to develop epitope-driven subunit vaccines against pathogens of infective endocarditis

(2013) Vani Priyadarshini et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Some case studies on application of “rm2” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

(2013) Kunal Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

3D-QSAR studies of azaoxoisoaporphine, oxoaporphine, and oxoisoaporphine derivatives as anti-AChE and anti-AD agents by the CoMFA method

(2013) Yan-Ping Li et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Alkaloids as a source of potential anticholinesterase inhibitors for the treatment of Alzheimer's disease

(2013) Eduardo Luis Konrath et al.   JOURNAL OF PHARMACY AND PHARMACOLOGY

Exploring structural requirement and binding interactions of β-amyloid cleavage enzyme inhibitors using molecular modeling techniques

(2013) Tabassum Hossain et al.   MEDICINAL CHEMISTRY RESEARCH

Multiple e-Pharmacophore Modeling Combined with High-Throughput Virtual Screening and Docking to Identify Potential Inhibitors of β-Secretase(BACE1)

(2013) Ravichand Palakurti et al.   Molecular Informatics

Molecular dynamics simulation study and molecular docking descriptors in structure-based QSAR on acetylcholinesterase (AChE) inhibitors

(2013) S. Gharaghani et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Quantitative structure activity relationship analysis of aminoimidazoles as BACE-I inhibitors

(2012) Priti Jain et al.   MEDICINAL CHEMISTRY RESEARCH

Resveratrol Modulates Drug- and Carcinogen-Metabolizing Enzymes in a Healthy Volunteer Study

(2010) H.-H. S. Chow et al.   Cancer Prevention Research

Development of an Efficient Therapeutic Agent for Alzheimer's Disease: Design and Synthesis of Dual Inhibitors of Acetylcholinesterase and Serotonin Transporter

(2010) Narihiro Toda et al.   CHEMICAL & PHARMACEUTICAL BULLETIN

Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

(2010) Jianxin Duan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation

(2009) Kathryn Loving et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Alzheimer's disease

(2009) Lennart Mucke   NATURE

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

(2009) Peter Ertl et al.   Journal of Cheminformatics

The Operational Multiple Dosing Half-life: A Key to Defining Drug Accumulation in Patients and to Designing Extended Release Dosage Forms

(2008) Selma Sahin et al.   PHARMACEUTICAL RESEARCH