Dual targeting inhibitors for HIV-1 capsid and cyclophilin A: molecular docking, molecular dynamics, and quantum mechanics

In silico virtual screening of potent inhibitor to hamper the interaction between HIV-1 integrase and LEDGF/p75 interaction using E-pharmacophore modeling, molecular docking, and dynamics simulations

(2021) Umesh Panwar et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Response to a Large HIV Outbreak, Cabell County, West Virginia, 2018–2019

(2021) R. Paul McClung et al.   AMERICAN JOURNAL OF PREVENTIVE MEDICINE

Lenacapavir: a first-in-class HIV-1 capsid inhibitor

(2021) Hadas Dvory-Sobol et al.   Current Opinion in HIV and AIDS

Cyclophilin A Prevents HIV-1 Restriction in Lymphocytes by Blocking Human TRIM5α Binding to the Viral Core

(2020) Anastasia Selyutina et al.   Cell Reports

Notes from the Field: Outbreak of Human Immunodeficiency Virus Infection Among Persons Who Inject Drugs — Cabell County, West Virginia, 2018–2019

(2020) Amy Atkins et al.   MMWR-MORBIDITY AND MORTALITY WEEKLY REPORT

Absence of Lenacapavir (GS-6207) Phenotypic Resistance in HIV Gag Cleavage Site Mutants and in Isolates with Resistance to Existing Drug Classes

(2020) Nicolas Margot et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Dual inhibitor design for HIV-1 reverse transcriptase and integrase enzymes: a molecular docking study

(2019) Selami Ercan et al.   JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

(2017) Zoe Cournia et al.   Journal of Chemical Information and Modeling

Inhibitors of HIV-1 maturation: Development of structure–activity relationship for C-28 amides based on C-3 benzoic acid-modified triterpenoids

(2016) Jacob J. Swidorski et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Role of computer-aided drug design in modern drug discovery

(2015) Stephani Joy Y. Macalino et al.   ARCHIVES OF PHARMACAL RESEARCH

Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors

(2015) Rengarajan Kavitha et al.   BIOSYSTEMS

HIV-1 uncoating: connection to nuclear entry and regulation by host proteins

(2014) Zandrea Ambrose et al.   VIROLOGY

Jaguar: A high-performance quantum chemistry software program with strengths in life and materials sciences

(2013) Art D. Bochevarov et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

HIV-1 evades innate immune recognition through specific cofactor recruitment

(2013) Jane Rasaiyaah et al.   NATURE

Pathogenic Mechanisms of HIV Disease

(2011) Susan Moir et al.   Annual Review of Pathology-Mechanisms of Disease

The Requirement for Nucleoporin NUP153 during Human Immunodeficiency Virus Type 1 Infection Is Determined by the Viral Capsid

(2011) K. A. Matreyek et al.   JOURNAL OF VIROLOGY

Triterpene derivatives that inhibit human immunodeficiency virus type 1 replication

(2010) Casey R. Dorr et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Flexible Use of Nuclear Import Pathways by HIV-1

(2010) KyeongEun Lee et al.   Cell Host & Microbe

Structure-Activity Relationships (SAR) Research of Thiourea Derivatives as Dual Inhibitors Targeting both HIV-1 Capsid and Human Cyclophilin A

(2010) Kan Chen et al.   Chemical Biology & Drug Design

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

(2010) Jeremy R. Greenwood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Antiretroviral Therapy With Heart

(2009) Paul Randell et al.   AMERICAN JOURNAL OF THERAPEUTICS

Discovery of dual inhibitors targeting both HIV-1 capsid and human cyclophilin A to inhibit the assembly and uncoating of the viral capsid

(2009) Jiebo Li et al.   BIOORGANIC & MEDICINAL CHEMISTRY

X-Ray Structures of the Hexameric Building Block of the HIV Capsid

(2009) Owen Pornillos et al.   CELL

Inhibition of Human Immunodeficiency Virus Type 1 Replication in Human Cells by Debio-025, a Novel Cyclophilin Binding Agent

(2008) R. G. Ptak et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY