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Virtual Screening, Biological Evaluation, and 3D-QSAR Studies of New HIV-1 Entry Inhibitors That Function via the CD4 Primary Receptor.
- Source :
-
Molecules (Basel, Switzerland) [Molecules] 2018 Nov 20; Vol. 23 (11). Date of Electronic Publication: 2018 Nov 20. - Publication Year :
- 2018
-
Abstract
- Human immunodeficiency virus type 1 (HIV-1) is responsible for the majority of HIV infections worldwide, and we still lack a cure for this infection. Blocking the interaction of HIV-1 and its primary receptor CD4 is one strategy for identifying new anti-HIV-1 entry inhibitors. Here we report the discovery of a novel ligand that can inhibit HIV-1 entry and infection via CD4. Biological and computational analyses of this inhibitor and its analogs, using bioactivity evaluation, Rule of Five (RO5), comparative molecular field analysis (CoMFA)/comparative molecular similarity index analysis (CoMSIA) models, and three-dimensional quantitative structure-activity relationship (3D-QSAR), singled out compound 3 as a promising lead molecule for the further development of therapeutics targeting HIV-1 entry. Our study demonstrates an effective approach for employing structure-based, rational drug design techniques to identify novel antiviral compounds with interesting biological activities.<br />Competing Interests: The authors declare no conflict of interest.
- Subjects :
- Anti-HIV Agents chemistry
Binding Sites drug effects
CD4 Antigens chemistry
Cell Line
Computational Biology
Computer Simulation
Drug Design
Drug Evaluation, Preclinical
HIV-1 drug effects
Humans
Models, Molecular
Molecular Docking Simulation
Molecular Structure
Protein Binding drug effects
Quantitative Structure-Activity Relationship
Anti-HIV Agents chemical synthesis
Anti-HIV Agents pharmacology
CD4 Antigens metabolism
HIV-1 physiology
Virus Internalization drug effects
Subjects
Details
- Language :
- English
- ISSN :
- 1420-3049
- Volume :
- 23
- Issue :
- 11
- Database :
- MEDLINE
- Journal :
- Molecules (Basel, Switzerland)
- Publication Type :
- Academic Journal
- Accession number :
- 30463393
- Full Text :
- https://doi.org/10.3390/molecules23113036