Diterpenes isolated from Canistrocarpus cervicornis with virucidal activity against HIV-1: an in silico evaluation

Abstract

HIV is a public health problem, which makes necessary the development of new drugs. Natural products are known for their anti-HIV potential and a good strategy to suggest its mechanism of action is using in silico tools. Herein, diterpenes 1-3 had the binding mode evaluated in the HIV-1 glycoprotein; and properties ADMET in silico performed. In molecular docking important interactions between the hydrophobic cavity, and 1 and 2 were observed. In the molecular dynamics, 1 remained stable covering the entire hydrophobic cavity and performed hydrogen bond during all simulation. ADMET evaluation showed good properties for the diterpenes. Based on these findings, it was possible to suggest the potential from natural products as entry inhibitor and HIV-1 treatment.

Graphical Abstract

Keywords:

• Antagonist
• glycoprotein
• marine natural products
• pharmacokinetic and toxicological in silico

Disclosure statement

The authors declare that they have no competing interests.

Additional information

Funding

This work was supported by the Fundação de Amparo à Pesquisa do Estado do Rio de Janeiro (FAPERJ) under Grant number E-26/202.981/2017; Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) under Grant number 435118/2018-8; and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) under Grant number 001.