Esteban G. Vega-Hissi

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A combined molecular docking and molecular structure in silico analysis on the substrate and product of leukotriene A4 hydrolase (LTA4H) was performed. The molecular structures of the substrate leukotriene A4 (LTA4) and product leukotirene B4 (LTB4) were studied through density functional theory (DFT) calculations at the B3LYP/6-31 + G(d) level of theory in(More)
Lacosamide is an anticonvulsant drug which presents carbonic anhydrase inhibition. In this paper, we analyzed the apparent relationship between both activities performing a molecular modeling, docking and QSAR studies on 18 lacosamide derivatives with known anticonvulsant activity. Docking results suggested the zinc-binding site of carbonic anhydrase is a(More)
The pKa, the negative logarithm of the acid dissociation equilibrium constant, of the carboxylic acid groups of unconjugated bilirubin in water is a discussed issue because there are quite different experimental values reported. Using quantum mechanical calculations we have studied the conformational behavior of unconjugated bilirubin species (in gas phase(More)
The leukotriene A4 hydrolase (LTA4H) is a bifunctional zinc enzyme that catalyzes the final (rate-limiting) step in the synthesis of leukotriene B4 (LTB4), which is involved in several diseases. Many pharmaceutical attempts to exploit the LTA4H/LTB4 pathway have been unsatisfactory, hence, the development of new inhibitory drugs is essential. This paper(More)
In this work, we study the structure–activity relationship of a series of Dihydrofolate reductase inhibitors by two-dimensional quantitative activity–structure relationship and three-dimensional quantitative activity–structure relationship techniques. The two-dimensional quantitative activity–structure relationship models were developed by using two(More)
Quantum chemical methods have been used to study the conformational and electronic properties of sulfanilamide and derivatives with antibacterial activity. Calculations at B3LYP/6-311++G(3df,2p) level of theory predict the existence of four conformers for sulfanilamide depending on the orientation of p-amino and amide groups. Focusing on the sulfonamide(More)
INTRODUCTION Quantitative structure-activity relationships (QSAR and 3D-QSAR) have been applied in the last decade to obtain a reliable statistical model for the prediction of the anticonvulsant activities of new chemical entities. However, despite the large amount of information on QSAR, no recent review has published and discussed this data in detail. (More)
A study about the relationship between molecular properties of open-chain enaminones and their anticonvulsant activity is presented in this paper. Geometry optimizations of the enaminones were performed at HF and DFT/B3LYP levels of theory using 6-31 + G(d) basis set. The HOMO and LUMO energies were obtained at the same level of theory. The solvent effect(More)
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