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List of works by Cláudio Nahum Alves

A QM/MM free energy study of the oxidation mechanism of dihydroorotate dehydrogenase (class 1A) from Lactococcus lactis

scientific article published on 20 January 2015

A comparative modeling and molecular docking study on Mycobacterium tuberculosis targets involved in peptidoglycan biosynthesis.

scientific article

A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid.

scientific article published on 2 November 2007

A quantum mechanics/molecular mechanics study of the protein-ligand interaction for inhibitors of HIV-1 integrase

scientific article published on 01 January 2007

A quantum mechanics/molecular mechanics study of the protein-ligand interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline

scientific article

A structure–activity relationship (SAR) study of synthetic neolignans and related compounds with biological activity against Escherichia coli

article published in 2002

A study on the effect of Lewis acid catalysis on the molecular mechanism of the cycloaddition between ( E )-methyl cinnamate and cyclopentadiene

article published in 2001

A theoretical study of phenolic compounds with antioxidant properties

scientific article published on 29 November 2006

Ab Initio correlated all electron Dirac-Fock calculations for eka-francium fluoride (E119F)

An AM1 theoretical study on the effect of Zn2+ Lewis acid catalysis on the mechanism of the cycloaddition between 3-phenyl-1-(2-pyridyl)-2-propen-1-one and cyclopentadiene

Analysis of the structure of calpain-10 and its interaction with the protease inhibitor SNJ-1715.

scientific article published on 17 July 2013

Antifungal activity and computational study of constituents from Piper divaricatum essential oil against Fusarium infection in black pepper.

scientific article published on 4 November 2014

Binding Free Energy Calculations of Nine FDA-approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer

scientific article

Calculation of binding energy using BLYP/MM for the HIV-1 integrase complexed with the S-1360 and two analogues

scientific article published on 13 March 2007

Catalytic mechanism of L,D-transpeptidase 2 from Mycobacterium tuberculosis described by a computational approach: insights for the design of new antibiotics drugs

scientific article published on 29 August 2014

Combined kinetic studies and computational analysis on kojic acid analogous as tyrosinase inhibitors.

scientific article published on 7 July 2014

Computational Investigation of Bisphosphate Inhibitors of 3-Deoxy-d-manno-octulosonate 8-phosphate Synthase

scientific article published on 27 June 2019

Computational analyses of interactions between ALK-5 and bioactive ligands: insights for the design of potential anticancer agents.

scientific article published on 13 November 2017

Computational analysis of aspartic protease plasmepsin II complexed with EH58 inhibitor: a QM/MM MD study

scientific article published on 25 January 2011

Computational analysis of human OGA structure in complex with PUGNAc and NAG-thiazoline derivatives

scientific article published on 18 September 2012

Computational study of conformational changes in human 3-hydroxy-3-methylglutaryl coenzyme reductase induced by substrate binding

scientific article published on 28 January 2019

Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi

scientific article published in November 2013

Computed insight into a peptide inhibitor preventing the induced fit mechanism of MurA enzyme from Pseudomonas aeruginosa

scientific article published on 13 October 2016

Crystal Structure of Limonoid 6- O -Acetylswietephragmin E and Theoretical Study of Nuclear Magnetic Resonance Spectra of Phragmalin Limonoids

Crystal structure and theoretical study of IR and1H and13C NMR spectra of cordatin, a natural product with antiulcerogenic activity

Determination of total mercury in workers' urine in gold shops of Itaituba, Pará State, Brazil

scientific article published on 01 October 2000

Diversity and three-dimensional structures of the alpha Mcr of the methanogenic Archaea from the anoxic region of Tucuruí Lake, in Eastern Brazilian Amazonia

scientific article (publication date: 2012)

Enzyme molecular mechanism as a starting point to design new inhibitors: a theoretical study of O-GlcNAcase

scientific article published on 04 May 2011

Evaluating the Performance of a Non-Bonded Cu2+ Model Including Jahn-Teller Effect into the Binding of Tyrosinase Inhibitors ⬇️

scientific article published on 06 July 2020

Evaluation of total mercury concentrations in fish consumed in the municipality of Itaituba, Tapajós River Basin, Pará, Brazil

scientific article published on 01 October 2000

Exploring Chloride Selectivity and Halogenase Regioselectivity of the SalL Enzyme through Quantum Mechanical/Molecular Mechanical Modeling

scientific article published on 23 January 2020

Exploring the Potentiality of Natural Products from Essential Oils as Inhibitors of Odorant-Binding Proteins: A Structure- and Ligand-Based Virtual Screening Approach To Find Novel Mosquito Repellents

scientific article published on 17 December 2019

Facile Synthesis and Metabolic Incorporation of m-DAP Bioisosteres Into Cell Walls of Live Bacteria

scientific article published on 20 October 2020

Homology modeling, molecular dynamics and QM/MM study of the regulatory protein PhoP from Corynebacterium pseudotuberculosis

scientific article

Identification of (-)(E)-N-[2(S)-Hydroxy-2-(4-hydroxyphenyl) ethyl]ferulamide, a natural product isolated from Croton pullei: theoretical and experimental analysis

scientific article published on 15 December 2011

Inhibition of tyrosinase by 4H-chromene analogs: Synthesis, kinetic studies, and computational analysis

scientific article

Insights into the mechanism of oxidation of dihydroorotate to orotate catalysed by human class 2 dihydroorotate dehydrogenase: a QM/MM free energy study.

scientific article published on 19 June 2015

Kojic acid, a secondary metabolite from Aspergillus sp., acts as an inducer of macrophage activation

scientific article published on April 1, 2011

Lead Optimisation: Improving the Affinity of the Antiretrovirals Nelfinavir and Amprenavir for HIV-1 Protease

article

Mercury speciation in hair of children in three communities of the Amazon, Brazil

scientific article published on 11 March 2014

Molecular Modeling of T. rangeli, T. brucei gambiense, and T. evansi Sialidases in Complex with the DANA Inhibitor

scientific article published on 13 April 2012

Molecular description of α-keto-based inhibitors of cruzain with activity against Chagas disease combining 3D-QSAR studies and molecular dynamics

scientific article published on 22 April 2018

Mycobacterium abscessus l,d-Transpeptidases Are Susceptible to Inactivation by Carbapenems and Cephalosporins but Not Penicillins

scientific article published on 31 July 2017

Pentacycloundecane lactam vs lactone norstatine type protease HIV inhibitors: binding energy calculations and DFT study

scientific article

Protein-ligand interaction study of CpOGA in complex with GlcNAcstatin

scientific article published on 27 November 2012

Quantum mechanical/molecular mechanical molecular dynamics simulation of wild-type and seven mutants of CpNagJ in complex with PUGNAc.

scientific article published in May 2010

Simulating the inhibition reaction of Mycobacterium tuberculosis L,D-transpeptidase 2 by carbapenems.

scientific article

Structural analysis of viral infectivity factor of HIV type 1 and its interaction with A3G, EloC and EloB

scientific article (publication date: 2014)

Structural and functional features of enzymes of Mycobacterium tuberculosis peptidoglycan biosynthesis as targets for drug development.

scientific article

Structure modeling of a metalloendopeptidase from Corynebacterium pseudotuberculosis

scientific article published on 18 February 2012

Synthesis, 2D-NMR and molecular modelling studies of pentacycloundecane lactam-peptides and peptoids as potential HIV-1 wild type C-SA protease inhibitors

scientific article

Synthesis, antimalarial activity in vitro, and docking studies of novel neolignan derivatives

scientific article published on 28 February 2017

Targeting the cell wall of Mycobacterium tuberculosis: a molecular modeling investigation of the interaction of imipenem and meropenem with L,D-transpeptidase 2.

scientific article published on 12 March 2015

The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach

scientific article published on 01 March 2013

Unraveling the Addition-Elimination Mechanism of EPSP Synthase through Computer Modeling

scientific article published on 22 August 2017

Unraveling the conformational dynamics of glycerol 3-phosphate dehydrogenase, a nicotinamide adenine dinucleotide-dependent enzyme of Leishmania mexicana

scientific article published on 25 March 2020

Virtual Screening and Molecular Dynamics Simulations from a Bank of Molecules of the Amazon Region Against Functional NS3-4A Protease-Helicase Enzyme of Hepatitis C Virus

scientific article

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