Discovery of HIV entry inhibitors via a hybrid CXCR4 and CCR5 receptor pharmacophore‐based virtual screening approach

Structural elucidation of SARS-CoV-2 vital proteins: Computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase

(2020) Muhammad Usman Mirza et al.   Journal of Pharmaceutical Analysis

CCR5/CXCR4 Dual Antagonism for the Improvement of HIV Infection Therapy

(2019) Fedora Grande et al.   MOLECULES

Structure-Based in Silico Screening Identifies a Potent Ebolavirus Inhibitor from a Traditional Chinese Medicine Library

(2019) Faraz Shaikh et al.   JOURNAL OF MEDICINAL CHEMISTRY

OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules

(2019) Katarina Roos et al.   Journal of Chemical Theory and Computation

A Structure-Based Drug Discovery Paradigm

(2019) Maria Batool et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Molecular Mechanism of HIV-1 Entry

(2019) Bing Chen   TRENDS IN MICROBIOLOGY

In silico structural elucidation of RNA-dependent RNA polymerase towards the identification of potential Crimean-Congo Hemorrhagic Fever Virus inhibitors

(2019) Muhammad Usman Mirza et al.   Scientific Reports

Small molecule and peptide-based CXCR4 modulators as therapeutic agents. A patent review for the period from 2010 to 2018

(2019) Yesim A Tahirovic et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Identification of Zika Virus NS2B-NS3 Protease Inhibitors by Structure-Based Virtual Screening and Drug Repurposing Approaches

(2019) Felipe R. S. Santos et al.   Journal of Chemical Information and Modeling

5-HT 2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology

(2018) Yao Peng et al.   CELL

Mapping Interaction Sites on Human Chemokine Receptors by Deep Mutational Scanning

(2018) Jeremiah D. Heredia et al.   JOURNAL OF IMMUNOLOGY

Importance of PLC-Dependent PI3K/AKT and AMPK Signaling in RANTES/CCR5 Mediated Macrophage Chemotaxis

(2018) Hung-Che Chien   CHINESE JOURNAL OF PHYSIOLOGY

Perspectives towards antiviral drug discovery against Ebola virus

(2018) Muhammad Usman Mirza et al.   JOURNAL OF MEDICAL VIROLOGY

Expanding the Antiviral Spectrum of 3-Fluoro-2-(phosphonomethoxy)propyl Acyclic Nucleoside Phosphonates: Diamyl Aspartate Amidate Prodrugs

(2017) Min Luo et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and computational support for the binding stability of a new CCR5/CXCR4 dual tropic inhibitor

(2017) Cooper A. Taylor et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Predicting a Drug’s Membrane Permeability: A Computational Model Validated With in Vitro Permeability Assay Data

(2017) Brian J. Bennion et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Penicillixanthone A, a marine-derived dual-coreceptor antagonist as anti-HIV-1 agent

(2017) Suiyi Tan et al.   NATURAL PRODUCT RESEARCH

Comparison of cell-based assays for the identification and evaluation of competitive CXCR4 inhibitors

(2017) Anneleen Van Hout et al.   PLoS One

Natural amines inhibit activation of human plasmacytoid dendritic cells through CXCR4 engagement

(2017) Nikaïa Smith et al.   Nature Communications

N-Desmethylclozapine, Fluoxetine, and Salmeterol Inhibit Postentry Stages of the Dengue Virus Life Cycle

(2016) Guruprasad R. Medigeshi et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

ff14SB: Improving the Accuracy of Protein Side Chain and Backbone Parameters from ff99SB

(2015) James A. Maier et al.   Journal of Chemical Theory and Computation

P2X1 Receptor Antagonists Inhibit HIV-1 Fusion by Blocking Virus-Coreceptor Interactions

(2015) Charline Giroud et al.   JOURNAL OF VIROLOGY

Pyrazolo-Piperidines Exhibit Dual Inhibition of CCR5/CXCR4 HIV Entry and Reverse Transcriptase

(2015) Bryan D. Cox et al.   ACS Medicinal Chemistry Letters

Assessing the impact of HAART on the incidence of defining and non-defining AIDS cancers among patients with HIV/AIDS: A systematic review

(2015) Ricardo Ney Oliveira Cobucci et al.   Journal of Infection and Public Health

Dual Role of Novel Ingenol Derivatives from Euphorbia tirucalli in HIV Replication: Inhibition of De Novo Infection and Activation of Viral LTR

(2014) Celina M. Abreu et al.   PLoS One

PTRAJ and CPPTRAJ: Software for Processing and Analysis of Molecular Dynamics Trajectory Data

(2013) Daniel R. Roe et al.   Journal of Chemical Theory and Computation

Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments

(2013) G. Madhavi Sastry et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Chemokine Co-Receptor CCR5/CXCR4-Dependent Modulation of Kv2.1 Channel Confers Acute Neuroprotection to HIV-1 Glycoprotein gp120 Exposure

(2013) Andrew J. Shepherd et al.   PLoS One

Putative cholesterol-binding sites in human immunodeficiency virus (HIV) coreceptors CXCR4 and CCR5

(2013) Mikhail A. Zhukovsky et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Structure of the CCR5 Chemokine Receptor-HIV Entry Inhibitor Maraviroc Complex

(2013) Q. Tan et al.   SCIENCE

Small Molecule Inhibitors of CXCR4

(2013) Bikash Debnath et al.   Theranostics

Inhibition of HIV-1 replication by a tricyclic coumarin GUT-70 in acutely and chronically infected cells

(2012) Eriko Kudo et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Recent Progress in Small Molecule CCR5 Antagonists as Potential HIV-1 Entry Inhibitors

(2012) Wenwen Chen et al.   CURRENT PHARMACEUTICAL DESIGN

CCR5 inhibitors: emergence, success, and challenges

(2012) Kenji Maeda et al.   EXPERT OPINION ON EMERGING DRUGS

Molecular Dynamics Investigation on a Series of HIV Protease Inhibitors: Assessing the Performance of MM-PBSA and MM-GBSA Approaches

(2012) Hemant Kumar Srivastava et al.   Journal of Chemical Information and Modeling

Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation

(2011) Thi Thanh Hanh Nguyen et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Pharmacological modulation of chemokine receptor function

(2011) DJ Scholten et al.   BRITISH JOURNAL OF PHARMACOLOGY

Small molecule HIV entry inhibitors: Part II. Attachment and fusion inhibitors: 2004 – 2010

(2011) Inder Pal Singh et al.   EXPERT OPINION ON THERAPEUTIC PATENTS

Allosteric Model of Maraviroc Binding to CC Chemokine Receptor 5 (CCR5)

(2011) Javier Garcia-Perez et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

The VSGB 2.0 model: A next generation energy model for high resolution protein structure modeling

(2011) Jianing Li et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations

(2010) Tingjun Hou et al.   Journal of Chemical Information and Modeling

Ligand-guided optimization of CXCR4 homology models for virtual screening using a multiple chemotype approach

(2010) Marco A. C. Neves et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structures of the CXCR4 Chemokine GPCR with Small-Molecule and Cyclic Peptide Antagonists

(2010) B. Wu et al.   SCIENCE

The AMD3100 story: The path to the discovery of a stem cell mobilizer (Mozobil)

(2009) Erik De Clercq   BIOCHEMICAL PHARMACOLOGY

Promiscuous drugs as therapeutics for chemokine receptors

(2009) Richard Horuk   EXPERT REVIEWS IN MOLECULAR MEDICINE

Antiviral Compounds Discovered by Virtual Screening of Small−Molecule Libraries against Dengue Virus E Protein

(2008) Zhigang Zhou et al.   ACS Chemical Biology

Small Molecules Anti-HIV Therapeutics Targeting CXCR4

(2008) Nouri Neamati et al.   CURRENT PHARMACEUTICAL DESIGN

Ensemble-Based Virtual Screening Reveals Potential Novel Antiviral Compounds for Avian Influenza Neuraminidase

(2008) Lily S. Cheng et al.   JOURNAL OF MEDICINAL CHEMISTRY