List of works - Nuno M. F. S. A. Cerqueira

(3S,4R)-3,4-Dihydroxy-N-alkyl-l-homoprolines: synthesis and computational mechanistic studies

scientific article published on 01 December 2019

Amino acid deprivation using enzymes as a targeted therapy for cancer and viral infections

scientific article (publication date: 15 November 2016)

Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

scientific article published in September 2016

Aryl- and Heteroaryl-Thiosemicarbazone Derivatives and Their Metal Complexes: A Pharmacological Template

scholarly article by Narayana S.H.N. Moorthy et al published 1 May 2013 in Recent Patents on Anti-Cancer Drug Discovery

Aryl- and heteroaryl-thiosemicarbazone derivatives and their metal complexes: a pharmacological template.

scientific article published on May 2013

CHEM-PATH-TRACKER: An automated tool to analyze chemical motifs in molecular structures.

scientific article published on 7 June 2014

Cholesterol Biosynthesis: A Mechanistic Overview.

scientific article published on 7 September 2016

Combined ligand and structure based binding mode analysis of oxidosqualene cyclase inhibitors

scholarly article in RSC Advances, vol. 3 no. 45, 2013

CompASM: an Amber-VMD alanine scanning mutagenesis plug-in

Computational Biochemistry

Computational Mechanistic Studies Addressed to the Transimination Reaction Present in All Pyridoxal 5′-Phosphate-Requiring Enzymes

scientific article published on 29 March 2011

Computational studies on class I ribonucleotide reductase: understanding the mechanisms of action and inhibition of a cornerstone enzyme for the treatment of cancer.

scientific article

Dehydration of ribonucleotides catalyzed by ribonucleotide reductase: the role of the enzyme

scientific article

Development of ribonucleotide reductase inhibitors: a review on structure activity relationships.

scientific article

Discovery of new druggable sites in the anti-cholesterol target HMG-CoA reductase by computational alanine scanning mutagenesis.

scientific article published on 27 March 2014

Enzymatic “tricks”: Carboxylate shift and sulfur shift

Enzyme Ribonucleotide Reductase: Unraveling an Enigmatic Paradigm of Enzyme Inhibition by Furanone Derivatives

Gemcitabine: A Critical Nucleoside for Cancer Therapy ⬇️

scientific article published on January 1, 2012

Glycosidase inhibitors: a patent review (2008-2013).

scientific article

HMG-CoA Reductase inhibitors: an updated review of patents of novel compounds and formulations (2011-2015).

scientific article published on 18 August 2016

Identification of crucial amino acids in mouse aldehyde oxidase 3 that determine substrate specificity

scientific journal article

Insights into the structural determinants of substrate specificity and activity in mouse aldehyde oxidases

scientific article published on 07 October 2014

Ligand based analysis on HMG-CoA reductase inhibitors

article

MADAMM: a multistaged docking with an automated molecular modeling protocol

scientific article

Mechanism of Formation of the Internal Aldimine in Pyridoxal 5′-Phosphate-Dependent Enzymes

scientific article published on 13 September 2011

Molecular determinants of ligand specificity in family 11 carbohydrate binding modules: an NMR, X-ray crystallography and computational chemistry approach.

scientific article

New insights about the monomer and homodimer structures of the human AOX1

scientific article published on 07 June 2019

New insights into a critical biological control step of the mechanism of Ribonucleotide reductase

article by Nuno M.F.S.A. Cerqueira et al published November 2004 in Computational and Theoretical Chemistry

Novel benzopsoralen analogues: synthesis, biological activity and molecular docking studies.

scientific article published on 22 September 2014

Overview of ribonucleotide reductase inhibitors: an appealing target in anti-tumour therapy

scientific article

PLP undergoes conformational changes during the course of an enzymatic reaction

scientific article

Parametrization of Molybdenum Cofactors for the AMBER Force Field

scientific article published on 16 April 2018

Periplasmic nitrate reductase and formate dehydrogenase: similar molecular architectures with very different enzymatic activities.

scientific article published on 28 October 2015

Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation

scientific article

QM/MM study of the mechanism of reduction of 3-hydroxy-3-methylglutaryl coenzyme A catalyzed by human HMG-CoA reductase

QSAR analysis of 2-benzoxazolyl hydrazone derivatives for anticancer activity and its possible target prediction

article

QSAR and pharmacophore analysis of thiosemicarbazone derivatives as ribonucleotide reductase inhibitors

Receptor-based virtual screening protocol for drug discovery.

scientific article published on June 2015

Ribonucleotide Reductase – Computational Studies

Ribonucleotide activation by enzyme ribonucleotide reductase: understanding the role of the enzyme.

scientific article

Ribonucleotide reductase: a critical enzyme for cancer chemotherapy and antiviral agents

scientific article published on January 2007

Ribonucleotide reductase: a mechanistic portrait of substrate analogues inhibitors.

scientific article published on January 2010

Studies on neuraminidase inhibition

Studying Haloanisoles Interaction with Olfactory Receptors.

scientific article

Synthesis of N-aryl-5-amino-4-cyanopyrazole derivatives as potent xanthine oxidase inhibitors

scientific article published on 05 July 2007

Synthesis of novel benzofurocoumarin analogues and their anti-proliferative effect on human cancer cell lines.

scientific article

Synthesis of novel psoralen analogues and their in vitro antitumor activity ⬇️

scientific article published on July 2, 2013

The Catalytic Mechanism of Carboxylesterases: A Computational Study

scientific article published on 04 September 2014

The Catalytic Mechanism of the Pyridoxal-5'-phosphate-Dependent Enzyme, Histidine Decarboxylase: A Computational Study.

scientific article published on 14 June 2017

The Sulfur Shift: An Activation Mechanism for Periplasmic Nitrate Reductase and Formate Dehydrogenase

article published in 2013

The mechanism of formate oxidation by metal-dependent formate dehydrogenases

scientific article published on 20 July 2011

The mechanism of the Ser-(cis)Ser-Lys catalytic triad of peptide amidases

scientific article published on 28 April 2017

Theoretical studies on mechanisms of some Mo enzymes.

scientific article

Total Facial Discrimination of 1,3-Dipolar Cycloadditions in a d-Erythrose 1,3-Dioxane Template: Computational Studies of a Concerted Mechanism

scientific article

Understanding ribonucleotide reductase inactivation by gemcitabine.

scientific article

Unraveling the enigmatic mechanism of L-asparaginase II with QM/QM calculations.

scientific article published on 6 May 2013

Unravelling the Olfactory Sense: From the Gene to Odor Perception.

scientific article published on 18 December 2015

Virtual Screening of Compound Libraries ⬇️

scientific article published on January 1, 2009

Virtual screening in drug design and development.

scientific article

Visualizing the Microscopic World

scientific article published on 9 August 2017

Volarea - a bioinformatics tool to calculate the surface area and the volume of molecular systems

scientific article published on 25 October 2013

List of works by Nuno M. F. S. A. Cerqueira

(3S,4R)-3,4-Dihydroxy-N-alkyl-l-homoprolines: synthesis and computational mechanistic studies

Amino acid deprivation using enzymes as a targeted therapy for cancer and viral infections

Application of quantum mechanics/molecular mechanics methods in the study of enzymatic reaction mechanisms

Aryl- and Heteroaryl-Thiosemicarbazone Derivatives and Their Metal Complexes: A Pharmacological Template

Aryl- and heteroaryl-thiosemicarbazone derivatives and their metal complexes: a pharmacological template.

CHEM-PATH-TRACKER: An automated tool to analyze chemical motifs in molecular structures.

Cholesterol Biosynthesis: A Mechanistic Overview.

Combined ligand and structure based binding mode analysis of oxidosqualene cyclase inhibitors

CompASM: an Amber-VMD alanine scanning mutagenesis plug-in

Computational Biochemistry

Computational Mechanistic Studies Addressed to the Transimination Reaction Present in All Pyridoxal 5′-Phosphate-Requiring Enzymes

Computational studies on class I ribonucleotide reductase: understanding the mechanisms of action and inhibition of a cornerstone enzyme for the treatment of cancer.

Dehydration of ribonucleotides catalyzed by ribonucleotide reductase: the role of the enzyme

Development of ribonucleotide reductase inhibitors: a review on structure activity relationships.

Discovery of new druggable sites in the anti-cholesterol target HMG-CoA reductase by computational alanine scanning mutagenesis.

Enzymatic “tricks”: Carboxylate shift and sulfur shift

Enzyme Ribonucleotide Reductase: Unraveling an Enigmatic Paradigm of Enzyme Inhibition by Furanone Derivatives

Gemcitabine: A Critical Nucleoside for Cancer Therapy ⬇️

Glycosidase inhibitors: a patent review (2008-2013).

HMG-CoA Reductase inhibitors: an updated review of patents of novel compounds and formulations (2011-2015).

Identification of crucial amino acids in mouse aldehyde oxidase 3 that determine substrate specificity

Insights into the structural determinants of substrate specificity and activity in mouse aldehyde oxidases

Ligand based analysis on HMG-CoA reductase inhibitors

MADAMM: a multistaged docking with an automated molecular modeling protocol

Mechanism of Formation of the Internal Aldimine in Pyridoxal 5′-Phosphate-Dependent Enzymes

Molecular determinants of ligand specificity in family 11 carbohydrate binding modules: an NMR, X-ray crystallography and computational chemistry approach.

New insights about the monomer and homodimer structures of the human AOX1

New insights into a critical biological control step of the mechanism of Ribonucleotide reductase

Novel benzopsoralen analogues: synthesis, biological activity and molecular docking studies.

Overview of ribonucleotide reductase inhibitors: an appealing target in anti-tumour therapy

PLP undergoes conformational changes during the course of an enzymatic reaction

Parametrization of Molybdenum Cofactors for the AMBER Force Field

Periplasmic nitrate reductase and formate dehydrogenase: similar molecular architectures with very different enzymatic activities.

Protocol for Computational Enzymatic Reactivity Based on Geometry Optimisation

QM/MM study of the mechanism of reduction of 3-hydroxy-3-methylglutaryl coenzyme A catalyzed by human HMG-CoA reductase

QSAR analysis of 2-benzoxazolyl hydrazone derivatives for anticancer activity and its possible target prediction

QSAR and pharmacophore analysis of thiosemicarbazone derivatives as ribonucleotide reductase inhibitors

Receptor-based virtual screening protocol for drug discovery.

Ribonucleotide Reductase – Computational Studies

Ribonucleotide activation by enzyme ribonucleotide reductase: understanding the role of the enzyme.

Ribonucleotide reductase: a critical enzyme for cancer chemotherapy and antiviral agents

Ribonucleotide reductase: a mechanistic portrait of substrate analogues inhibitors.

Studies on neuraminidase inhibition

Studying Haloanisoles Interaction with Olfactory Receptors.

Synthesis of N-aryl-5-amino-4-cyanopyrazole derivatives as potent xanthine oxidase inhibitors

Synthesis of novel benzofurocoumarin analogues and their anti-proliferative effect on human cancer cell lines.

Synthesis of novel psoralen analogues and their in vitro antitumor activity ⬇️

The Catalytic Mechanism of Carboxylesterases: A Computational Study

The Catalytic Mechanism of the Pyridoxal-5'-phosphate-Dependent Enzyme, Histidine Decarboxylase: A Computational Study.

The Sulfur Shift: An Activation Mechanism for Periplasmic Nitrate Reductase and Formate Dehydrogenase

The mechanism of formate oxidation by metal-dependent formate dehydrogenases

The mechanism of the Ser-(cis)Ser-Lys catalytic triad of peptide amidases

Theoretical studies on mechanisms of some Mo enzymes.

Total Facial Discrimination of 1,3-Dipolar Cycloadditions in a d-Erythrose 1,3-Dioxane Template: Computational Studies of a Concerted Mechanism

Understanding ribonucleotide reductase inactivation by gemcitabine.

Unraveling the enigmatic mechanism of L-asparaginase II with QM/QM calculations.

Unravelling the Olfactory Sense: From the Gene to Odor Perception.

Virtual Screening of Compound Libraries ⬇️

Virtual screening in drug design and development.

Visualizing the Microscopic World

Volarea - a bioinformatics tool to calculate the surface area and the volume of molecular systems