Work

Caffeoylquinic acids as inhibitors for HIV-I protease and HIV-I Integrase. A Molecular docking study

Year: 2017

Type: article

Abstract: Caffeoylquinic acids are ubiquitous phenolic compounds with several health benefits to humans and they have been shown to be promisinganti-HIV compounds.In this work, molecular docking was used to study the inhibition of HIV-I integrase and protease using caffeoylquinic acids.It was possible to establish that the naturally occurring caffeoylquinic acids are not suitable as inhibitors for protease but are very good inhibitors for integrase.A new binding site was found for 3, 4-O-di-Caffeoylquinic acid between the chains of HIV-I integrase that could possibly lead to a disruption of the catalytic process of HIV-I integrase.

Source: SDRP Journal of Computational Chemistry & Molecular Modelling

DOI: 10.25177/jccmm.1.2.1

Authors: José João Caires Serina, Paula C Castilho, Miguel X Fernandes, Sift Desk

Institutions: Centro de Química da Madeira, Universidade da Madeira

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

SDG: Good health and well-being

Open Access status: diamond

Funder: Fundação para a Ciência e a Tecnologia