Molecular docking, 3D-QSAR, and molecular dynamics simulations of thieno[3,2-b]pyrrole derivatives against anticancer targets of KDM1A/LSD1

In Silico Exploration of the Molecular Mechanism of Cassane Diterpenoids on Anti-inflammatory and Immunomodulatory Activity

(2019) Ying Wang et al.   Journal of Chemical Information and Modeling

Computational investigations of gram-negative bacteria phosphopantetheine adenylyltransferase inhibitors using 3D-QSAR, molecular docking and molecular dynamic simulations

(2019) Ying Wang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

ZY0511, a novel, potent and selective LSD1 inhibitor, exhibits anticancer activity against solid tumors via the DDIT4/mTOR pathway

(2019) Yan Li et al.   CANCER LETTERS

Design, synthesis and biological evaluation of curcumin analogues as novel LSD1 inhibitors

(2019) Jiming Wang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

In silico studies on p21-activated kinase 4 inhibitors: comprehensive application of 3D-QSAR analysis, molecular docking, molecular dynamics simulations and MM-GBSA calculation

(2019) Yinli Gao et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Precise design of highly isoform-selective p21-activated kinase 4 inhibitors: computational insights into the selectivity mechanism through molecular dynamics simulation and binding free energy calculation

(2019) Yuan Su et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational investigation of TGF-β receptor inhibitors for treatment of idiopathic pulmonary fibrosis: Field-based QSAR model and molecular dynamics simulation

(2018) Wei Li et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Probing the Binding Mechanism of Substituted Pyridine Derivatives as Effective and Selective Lysine Specific Demethylase 1 Inhibitors using 3D-QSAR, Molecular Docking and Molecular Dynamics Simulations

(2018) Zhi-Zheng Wang et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

In silico exploration of aryl sulfonamide analogs as voltage-gated sodium channel 1.7 inhibitors by using 3D-QSAR, molecular docking study, and molecular dynamics simulations

(2018) Mingxing Wang et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Investigating the binding mechanism of (4-Cyanophenyl)glycine derivatives as reversible LSD1 by 3D-QSAR, molecular docking and molecular dynamics simulations

(2018) Zhi-Zheng Wang et al.   JOURNAL OF MOLECULAR STRUCTURE

Histone demethylase LSD1 is required for germinal center formation and BCL6-driven lymphomagenesis

(2018) Katerina Hatzi et al.   NATURE IMMUNOLOGY

In silico modelling and molecular dynamics simulation studies of thiazolidine based PTP1B inhibitors

(2017) Manoj Kumar Mahapatra et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Molecular dynamics simulation integrating the inhibition kinetics of hydroxysafflor yellow A on α-glucosidase

(2017) Yingying Xu et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Computational Investigation of Ligand Binding to the Peripheral Site in CYP3A4: Conformational Dynamics and Inhibitor Discovery

(2017) Hanwen Du et al.   Journal of Chemical Information and Modeling

Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 1: High-Throughput Screening and Preliminary Exploration

(2017) Luca Sartori et al.   JOURNAL OF MEDICINAL CHEMISTRY

Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure–Activity Relationship

(2017) Paola Vianello et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of potential tubulin polymerization inhibitors by 3D-QSAR, molecular docking and molecular dynamics

(2017) Tian Chi Wang et al.   RSC Advances

Synthesis and biological evaluation of novel ( E )- N ′-(2,3-dihydro-1 H -inden-1-ylidene) benzohydrazides as potent LSD1 inhibitors

(2016) Yang Zhou et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

(2016) Paola Gramatica et al.   Journal of Chemical Information and Modeling

Discovery of a Novel Inhibitor of Histone Lysine-Specific Demethylase 1A (KDM1A/LSD1) as Orally Active Antitumor Agent

(2016) Paola Vianello et al.   JOURNAL OF MEDICINAL CHEMISTRY

In Silico Design of Human IMPDH Inhibitors Using Pharmacophore Mapping and Molecular Docking Approaches

(2015) Rui-Juan Li et al.   Computational and Mathematical Methods in Medicine

3-(Piperidin-4-ylmethoxy)pyridine Containing Compounds Are Potent Inhibitors of Lysine Specific Demethylase 1

(2015) Fangrui Wu et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Systematic Review of Histone Lysine-Specific Demethylase 1 and Its Inhibitors

(2015) Yi-Chao Zheng et al.   MEDICINAL RESEARCH REVIEWS

Structure-based virtual screening and ADME/T-based profiling for low molecular weight chemical starting points as p21-activated kinase 4 inhibitors

(2015) Ruijuan Li et al.   RSC Advances

Computational Insight into p21-Activated Kinase 4 Inhibition: A Combined Ligand- and Structure-Based Approach

(2014) Rui-Juan Li et al.   ChemMedChem

Triazole–Dithiocarbamate Based Selective Lysine Specific Demethylase 1 (LSD1) Inactivators Inhibit Gastric Cancer Cell Growth, Invasion, and Migration

(2013) Yi-Chao Zheng et al.   JOURNAL OF MEDICINAL CHEMISTRY

High-Throughput Virtual Screening Identifies Novel N′-(1-Phenylethylidene)-benzohydrazides as Potent, Specific, and Reversible LSD1 Inhibitors

(2013) Venkataswamy Sorna et al.   JOURNAL OF MEDICINAL CHEMISTRY