Drug Design for Chagas'Disease: Advances and Challenges

Ferreira, Elizabeth Igne

doi:10.5935/1984-6835.20120019

Cited by 1 publication

(1 citation statement)

References 16 publications

(18 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…One of the strategies is the search for substances that inhibit key enzymes, such as cruzain, in order to interrupt the parasite's reproductive cycle [5,6]. In this perspective, the challenger of finding new drugs has been supported by the use of molecular modelling methods, which allow, through mathematical algorithms, to characterize electronic and structural properties of substances which have potential to become a pharmacological tools, as well as how to study the interaction of these molecules with their potential therapeutic targets (molecular Docking) [7,8].…”

Section: Introductionmentioning

confidence: 99%

Quantum computational investigations and molecular docking studies on amentoflavone

Marinho

Almeida-Neto

Marinho

et al. 2021

Heliyon

View full text Add to dashboard Cite

Chagas disease is a neglected tropical disease caused by the protozoan parasite Trypanosoma cruzi, with approximately 6-7 million people infected worldwide, becoming a public health problem in tropical countries, thus generating an increasing demand for the development of more effective drugs, due to the low efficiency of the existing drugs. Aiming at the development of a new antichagasic pharmacological tool, the density functional theory was used to calculate the reactivity descriptors of amentoflavone, a biflavonoid with proven antitrypanosomal activity in vitro, as well as to perform a study of interactions with the enzyme cruzain, an enzyme key in the evolutionary process of T-cruzi. Structural properties (in solvents with different values of dielectric constant), the infrared spectrum, the frontier orbitals, Fukui analysis, thermodynamic properties were the parameters calculated from DFT method with the monomeric structure of the apigenin used for comparison. Furthermore, molecular docking studies were performed to assess the potential use of this biflavonoid as a pharmacological antichagasic tool. The frontier orbitals (HOMO-LUMO) study to find the band gap of compound has been extended to calculate electron affinity, ionization energy, electronegativity electrophilicity index, chemical potential, global chemical hardness and global chemical softness to study the chemical behaviour of compound. The optimized structure was subjected to molecular Docking to characterize the interaction between amentoflavone and cruzain enzyme, a classic pharmacological target for substances with anti-gas activity, where significant interactions were observed with amino acid residues from each one's catalytic sites enzyme. These results suggest that amentoflavone has the potential to interfere with the enzymatic activity of cruzain, thus being an indicative of being a promising antichagasic agent.

show abstract

Section: Introductionmentioning

confidence: 99%