- Title
- Drug Resistance in the HIV-1 Subtype C Protease Enzyme: A High Throughput Virtual Screening Approach in Search of New Ligands with Activity
- Creator
- Sarron, Arthur F D
- Creator
- Lobb, Kevin A
- Subject
- To be catalogued
- Date Issued
- 2022
- Date
- 2022
- Type
- text
- Type
- article
- Identifier
- http://hdl.handle.net/10962/452699
- Identifier
- vital:75163
- Identifier
- xlink:href="10.2174/1871520622666220202161543"
- Description
- Background: HIV-1 subtype C protease is a strategic target for antiretroviral treatment. However, resistance to protease inhibi-tors appears after months of treatment. Chromones and 2- bis-coumarin derivatives show potential for inhibition of the HIV- subtype C protease. Objective: Different heterocyclic structures from the ZINC database were docked against Human Immuno-deficiency Virus-1 (HIV) subtype C protease crystal structure 2R5Q and 2R5P. The 5 best molecules were selected to be docked against 62 homology models based on HIV-protease se-quences from infants failing antiretroviral protease treatment. This experimentation was performed with two molecular docking programs: Autodock and Autodock Vina. These molecules were modified by substituting protons with different moieties, and the derivatives were docked against the same targets. Ligand-protein interactions, physical/chemical proprieties of the mole-cules, and dynamics simulations were analyzed.
- Format
- computer
- Format
- online resource
- Format
- application/pdf
- Format
- 1 online resource (9 pages)
- Format
- Publisher
- Bentham Science
- Language
- English
- Relation
- Medicinal Chemistry
- Relation
- Sarron, A. and Lobb, K.A., 2022. Drug Resistance in the HIV-1 Subtype C Protease Enzyme: A High Throughput Virtual Screening Approach in Search of New Ligands with Activity. Medicinal Chemistry, 18(9), pp.970-979
- Relation
- Medicinal Chemistry volume 18 number 9 p. 970 2022 1875-6638
- Rights
- Publisher
- Rights
- Use of this resource is governed by the terms and conditions of the Bentham Science Self-Archiving Policy Statement (https://benthamscience.com/self-archiving-policies-main.php)
- Rights
- Closed Access
- Hits: 23
- Visitors: 20
- Downloads: 1
Collections
Lobb, Kevin Allan (Assoc Prof)
RU Department of Chemistry
SDG 03. Good Health and Well-Being
| Thumbnail | File | Description | Size | Format | |||
|---|---|---|---|---|---|---|---|
| View Details Download | SOURCE1 | Drug Resistance in the HIV-1 Subtype C Protease Enzyme.pdf | 724 KB | Adobe Acrobat PDF | View Details Download |