Publications

Books

Design racional de farmacos antileishmaniais: utilizando como alvo a cisteina protease do tipo B proveniente do organismo Leishmania infantum. G. Pereira, S. Vechi (2018).

Potential inhibitor candidates of the cysteine protease B (CPB) from the organism Leishmania infantum were identified by the means of computer-aided drug design based on both: the structure of the ligand, through pharmacophore modeling, and the structure of the receptor, through homology modeling and molecular docking.

Moleculas da dengue: revisitando os inibidores da protease NS2B/NS3: compostos peptidicos e nao peptidicos. S.M. Vechi, C. dos Santos (2016).

This review focus on historical aspects of the dengue fever disease, its intrinsic numbers (costs and cases), and the molecules involved, such as inhibitors and dengue virus protease NS2B-NS3. Moreover, molecular descriptors for the 284 inhibitors cited in this review were calculated, allowing a comparison between peptidic and non-peptidic compounds.

Abstracts

Caderno Verde de Agroecologia e Desenvolvimento Sustentável. Investigation of ligand binding modes from the pheromone binding protein of silkworm through molecular docking (2019).

Caderno Verde de Agroecologia e Desenvolvimento Sustentável. Study of molecular docking in silkworm odorant binding protein (2019).

Papers

Bioorganic & Medicinal Chemistry. Dual inhibitors of the dengue and West Nile virus NS2B–NS3 proteases: synthesis, biological evaluation and docking studies of novel peptide-hybrids (2015).

ACS Medicinal Chemistry Letters. C-terminal residue optimization and fragment merging: discovery of a potent peptide-hybrid inhibitor of dengue protease (2014).

The Journal of Chemical Physics. Molecular-dynamics simulations of dimethylsulfoxide-methanol mixtures (2005).

Physical Chemistry Chemical Physics. A simulation study of the optical Kerr effect in liquid water (2005).

Brazilian Journal of Physics. A review on the dynamics of water (2004).

The Journal of Chemical Physics. Polarizability anisotropy relaxation in pure and aqueous dimethylsulfoxide (2003).

Journal of the Brazilian Chemical Society. Collision-induced effects on the dielectric properties of liquid dimethylsulfoxide (2002).

Biochimica et Biophysica Acta - Bioenergetics. The hydration structure of the Na+ and K+ ions and the selectivity of their ionic channels (1996).

Poster

A QSAR study on dengue virus protease inhibitors using 1D and 2D descriptors. CCG UGM and Conference 2014 Europe, Strasbourg, France.