Discovery of Potential Chemical Probe as Inhibitors of CXCL12 Using Ligand-Based Virtual Screening and Molecular Dynamic Simulation

Pharmacophore model-based virtual screening, docking, biological evaluation and molecular dynamics simulations for inhibitors discovery against α-tryptophan synthase from Mycobacterium tuberculosis

(2020) Sadia Naz et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

New thiobarbituric acid scaffold-based small molecules: Synthesis, cytotoxicity, 2D-QSAR, pharmacophore modelling and in-silico ADME screening

(2019) Heba S.A. El-Zahabi et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

The Interplay Between Lymphatic Vessels and Chemokines

(2019) Rae H. Farnsworth et al.   Frontiers in Immunology

Pharmacophore studies of 1, 3, 4-oxadiazole nucleus: Lead compounds as α-glucosidase inhibitors

(2019) Haroon Khan et al.   FOOD AND CHEMICAL TOXICOLOGY

The Role of the CXCL12/CXCR4/ACKR3 Axis in Autoimmune Diseases

(2019) Eva M. García-Cuesta et al.   Frontiers in Endocrinology

Expression and function of the stromal cell-derived factor-1 (SDF-1) and CXC chemokine receptor 4 (CXCR4) in the swine ovarian follicle

(2019) G. Basini et al.   DOMESTIC ANIMAL ENDOCRINOLOGY

Identifying hQC Inhibitors of Alzheimer’s Disease by Effective Customized Pharmacophore-Based Virtual Screening, Molecular Dynamic Simulation, and Binding Free Energy Analysis

(2018) Weicong Lin et al.   APPLIED BIOCHEMISTRY AND BIOTECHNOLOGY

ChEMBL: towards direct deposition of bioassay data

(2018) David Mendez et al.   NUCLEIC ACIDS RESEARCH

CCR7 Sulfotyrosine Enhances CCL21 Binding

(2017) Andrew Phillips et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Mechanisms of Regulation of the Chemokine-Receptor Network

(2017) Martin Stone et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Structure-based screening and molecular dynamics simulations offer novel natural compounds as potential inhibitors of Mycobacterium tuberculosis isocitrate lyase

(2017) Rohit Shukla et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Cytokines Elevated in HIV Elite Controllers Reduce HIV Replication In Vitro and Modulate HIV Restriction Factor Expression

(2017) Evan S. Jacobs et al.   JOURNAL OF VIROLOGY

Sulfonanilide Derivatives in Identifying Novel Aromatase Inhibitors by Applying Docking, Virtual Screening, and MD Simulations Studies

(2017) Shailima Rampogu et al.   Biomed Research International

SDF-1/CXCL12 induces directional cell migration and spontaneous metastasis via a CXCR4/Gαi/mTORC1 axis

(2015) Patricia Dillenburg-Pilla et al.   FASEB JOURNAL

CXC chemokine ligand 12 (CXCL12) and its receptor CXCR4

(2014) Takashi Nagasawa   JOURNAL OF MOLECULAR MEDICINE-JMM

Molecular docking and molecular dynamics studies on β-lactamases and penicillin binding proteins

(2014) K. M. Kumar et al.   Molecular BioSystems

Fragment-Based Optimization of Small Molecule CXCL12 Inhibitors for Antagonizing the CXCL12/CXCR4 Interaction

(2013) Joshua J. Ziarek et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

State-of-the-art in ligand-based virtual screening

(2011) Peter Ripphausen et al.   DRUG DISCOVERY TODAY

Small Neutralizing Molecules to Inhibit Actions of the Chemokine CXCL12

(2008) Muriel Hachet-Haas et al.   JOURNAL OF BIOLOGICAL CHEMISTRY