IN SILICO STUDIES OF DITERPENES EXTRACTED FROM Paubrasilia echinata Lam. AND DERIVATIVES AGAINST HIV-1 INTEGRASE AND REVERSE TRANSCRIPTASE

Abstract

Introduction: HIV, whose viral multiplication is associated with three enzymes. Reverse transcriptase is responsible for synthesizing vital DNA based on its RNA; integrase is responsible for integrating viral DNA into human DNA; and protease is responsible for cleaving the genetic code into smaller, functional units. Many research groups around the world are motivated by the proposal of a new bioactive against HIV. Objectives: To propose natural diterpenes or synthetic products from the Pau-Brasil plant species against HIV through in silico techniques. Methods: Diterpenes found in the ethanolic extract of Pau-Brasil (Paubrasilia echinata Lam.) were used, as well as some of their products that were known by computational means. The work was developed through a hybrid screening (ligand-based and structure-based) for a possible biological activity of these phytoconstituents against the main enzymes of HIV-1 multiplication. Results: Computational assays showed that the compounds ALX04 and ALX07 showed possible activity against HIV-integrase and reverse transcriptase proteins, respectively. No compound was simultaneously active against the two enzymes (HIV-integrase and reverse transcriptase), and all other compounds proved inactive. Discussion: Diterpenes found in the ethanolic extract of Pau-Brasil (Paubrasilia echinata Lam.) were used, and some results were obtained through computational methods. The work was developed to achieve a viable observable activity to the tested prediction models. Conclusions: Computational assays showed that the diterpenes ALX04 and ALX07 had promising assays of retroviral activity.