List of works - Anna Maria Almerico

1-Methyl-3H-pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-ones. Design, synthesis, and biological activity of new antitumor agents.

scientific article

2-Diazoindoles: building blocks for the synthesis of antineoplastic agents

scientific article published on 01 February 2002

3D-QSAR pharmacophore modeling and in silico screening of new Bcl-xl inhibitors.

scientific article

A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α.

scientific article

A human CCT5 gene mutation causing distal neuropathy impairs hexadecamer assembly in an archaeal model

scientific article

A multivariate analysis of HIV-1 protease inhibitors and resistance induced by mutation

scientific article published on 01 January 2006

A3 adenosine receptor: homology modeling and 3D-QSAR studies

scientific article published on 19 March 2013

An unexpected Dimroth rearrangement leading to annelated thieno[3,2-d][1,2,3]triazolo[1,5-a]pyrimidines with potent antitumor activity.

scientific article published on 20 May 2013

Annelated pyrrolo-pyrimidines from amino-cyanopyrroles and BMMAs as leads for new DNA-interactive ring systems.

scientific article published in March 2005

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations.

scientific article published on 10 January 2017

Conf-VLKA: A structure-based revisitation of the Virtual Lock-and-key Approach

scientific article published on 9 November 2016

DNA minor groove binders: an overview on molecular modeling and QSAR approaches.

scientific article published on January 2007

Derivatives of the new ring system indolo[1,2-c]benzo[1,2,3]triazine with potent antitumor and antimicrobial activity

scientific article

Design, synthesis and preliminary evaluation of dopamine-amino acid conjugates as potential D1 dopaminergic modulators

scientific article published on 24 August 2016

Docking and multivariate methods to explore HIV-1 drug-resistance: a comparative analysis

scientific article published on 14 February 2008

Does ligand symmetry play a role in the stabilization of DNA G-quadruplex host-guest complexes?

scientific article published on January 2014

Exploring the anticancer potential of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives: the effect on apoptosis induction, cell cycle and proliferation.

scientific article published on 6 April 2013

From ascorbigens to indolocarbazoles

article published in 1999

G-quadruplex vs. duplex-DNA binding of nickel(II) and zinc(II) Schiff base complexes.

scientific article

Glycosidopyrroles Part 1. Acyclic derivatives: 1-(2-hydroxyethoxy) methylpyrroles as potential anti-viral agents ⬇️

scientific article published on January 1, 1998

Glycosidopyrroles Part 3. Effect of the benzocondensation on acyclic derivatives: 1-(2-hydroxyethoxy) methylindoles as potential antiviral agents ⬇️

scientific article published on June 30, 1998

Hsp60, a novel target for antitumor therapy: structure-function features and prospective drugs design

scientific article published on January 2013

In vitro and in silico studies of polycondensed diazine systems as anti-parasitic agents.

scientific article published on 8 December 2011

In-silico screening of new potential Bcl-2/Bcl-xl inhibitors as apoptosis modulators

scientific article published on 06 December 2008

Indicaxanthin from Opuntia ficus-indica Crosses the Blood-Brain Barrier and Modulates Neuronal Bioelectric Activity in Rat Hippocampus at Dietary-Consistent Amounts

scientific article published on 13 August 2015

Indolo[3,2-c]cinnolines with antiproliferative, antifungal, and antibacterial activity

scientific article

Inside the Hsp90 inhibitors binding mode through induced fit docking.

scientific article

Intercalation of daunomycin into stacked DNA base pairs. DFT study of an anticancer drug

scientific article published on 01 August 2008

Isoindolo[2,1-c]benzo[1,2,4]triazines: a new ring system with antiproliferative activity.

scientific article published on 29 September 2006

Lead optimization through VLAK protocol: new annelated pyrrolo-pyrimidine derivatives as antitumor agents.

scientific article published on 4 August 2012

Leptin and the OB-receptor as anti-obesity target: recent in silico advances in the comprehension of the protein-protein interaction and rational drug design of anti- obesity lead compounds.

scientific article published on January 2014

Micelles of the chiral biocompatible surfactant (1R,2S)-dodecyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide (DMEB): molecular dynamics and fragmentation patterns in the gas phase.

scientific article

Micelles, Rods, Liposomes, and Other Supramolecular Surfactant Aggregates: Computational Approaches

scientific article published on 6 May 2017

Molecular docking approach on the Topoisomerase I inhibitors series included in the NCI anti-cancer agents mechanism database

scientific article published on 28 October 2006

Molecular dynamics studies on HIV-1 protease: a comparison of the flap motions between wild type protease and the M46I/G51D double mutant

scientific article published on 06 September 2007

Molecular dynamics studies on Mdm2 complexes: An analysis of the inhibitor influence ⬇️

scientific article published on 03 July 2012

Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target.

scientific article published on 06 May 2014

Molecular modeling approaches in the discovery of new drugs for anti-cancer therapy: the investigation of p53-MDM2 interaction and its inhibition by small molecules.

scientific article published on January 2010

Multivariate analysis in the identification of biological targets for designed molecular structures: the BIOTA protocol

scientific article published on 28 January 2014

New annelated thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidines, with potent anticancer activity, designed through VLAK protocol.

scientific article published on 23 January 2013

New benzothieno[3,2-d]-1,2,3-triazines with antiproliferative activity: synthesis, spectroscopic studies, and biological activity.

scientific article published on 17 June 2014

Nickel(II), copper(II) and zinc(II) metallo-intercalators: structural details of the DNA-binding by a combined experimental and computational investigation

scientific article published on 01 April 2014

Polycondensed Nitrogen Heterocycles. Part 26. Aminopyrrolo[1,2-f]phenanthridines by Decomposition and Cyclization of 2-Aryl-1-(3-azidophenyl)pyrroles

Principal component analysis on molecular descriptors as an alternative point of view in the search of new Hsp90 inhibitors

scientific article published on 23 July 2009

Pyrrolo[2,1-d][1,2,3,5]tetrazine-4(3H)-ones, a new class of azolotetrazines with potent antitumor activity.

scientific article published in May 2003

Pyrrolo[2,1-d][1,2,3,5]tetrazinones deaza analogues of temozolomide with potent antitumor activity

scientific article published on 01 March 2000

Recent advances on CDK inhibitors: An insight by means of in silico methods.

scientific article published on 04 August 2017

Receptor-guided 3D-QSAR approach for the discovery of c-kit tyrosine kinase inhibitors ⬇️

scientific article published on November 30, 2011

Studies on a new potential dopaminergic agent: in vitro BBB permeability, in vivo behavioural effects and molecular docking evaluation.

scientific article published on 22 May 2015

Synthesis and antiproliferative activity of [1,2,3,5]tetrazino[5,4-a]indoles, a new class of azolo-tetrazinones.

scientific article

Synthesis and biological activities of a new class of heat shock protein 90 inhibitors, designed by energy-based pharmacophore virtual screening.

scientific article published on 5 April 2013

Synthesis, antiproliferative activity, and in silico insights of new 3-benzoylamino-benzo[b]thiophene derivatives

scientific article

The interaction of Schiff Base complexes of nickel(II) and zinc(II) with duplex and G-quadruplex DNA.

scientific article published on 3 November 2017

Theoretical Determination of the pK a Values of Betalamic Acid Related to the Free Radical Scavenger Capacity: Comparison Between Empirical and Quantum Chemical Methods.

scientific article

Virtual lock-and-key approach: The in silico revival of Fischer model by means of molecular descriptors ⬇️

scientific article published on 01 July 2011

Zinc complexes as fluorescent chemosensors for nucleic acids: new perspectives for a "boring" element

scientific article

List of works by Anna Maria Almerico

1-Methyl-3H-pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-ones. Design, synthesis, and biological activity of new antitumor agents.

2-Diazoindoles: building blocks for the synthesis of antineoplastic agents

3D-QSAR pharmacophore modeling and in silico screening of new Bcl-xl inhibitors.

A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α.

A human CCT5 gene mutation causing distal neuropathy impairs hexadecamer assembly in an archaeal model

A multivariate analysis of HIV-1 protease inhibitors and resistance induced by mutation

A3 adenosine receptor: homology modeling and 3D-QSAR studies

An unexpected Dimroth rearrangement leading to annelated thieno[3,2-d][1,2,3]triazolo[1,5-a]pyrimidines with potent antitumor activity.

Annelated pyrrolo-pyrimidines from amino-cyanopyrroles and BMMAs as leads for new DNA-interactive ring systems.

Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations.

Conf-VLKA: A structure-based revisitation of the Virtual Lock-and-key Approach

DNA minor groove binders: an overview on molecular modeling and QSAR approaches.

Derivatives of the new ring system indolo[1,2-c]benzo[1,2,3]triazine with potent antitumor and antimicrobial activity

Design, synthesis and preliminary evaluation of dopamine-amino acid conjugates as potential D1 dopaminergic modulators

Docking and multivariate methods to explore HIV-1 drug-resistance: a comparative analysis

Does ligand symmetry play a role in the stabilization of DNA G-quadruplex host-guest complexes?

Exploring the anticancer potential of pyrazolo[1,2-a]benzo[1,2,3,4]tetrazin-3-one derivatives: the effect on apoptosis induction, cell cycle and proliferation.

From ascorbigens to indolocarbazoles

G-quadruplex vs. duplex-DNA binding of nickel(II) and zinc(II) Schiff base complexes.

Glycosidopyrroles Part 1. Acyclic derivatives: 1-(2-hydroxyethoxy) methylpyrroles as potential anti-viral agents ⬇️

Glycosidopyrroles Part 3. Effect of the benzocondensation on acyclic derivatives: 1-(2-hydroxyethoxy) methylindoles as potential antiviral agents ⬇️

Hsp60, a novel target for antitumor therapy: structure-function features and prospective drugs design

In vitro and in silico studies of polycondensed diazine systems as anti-parasitic agents.

In-silico screening of new potential Bcl-2/Bcl-xl inhibitors as apoptosis modulators

Indicaxanthin from Opuntia ficus-indica Crosses the Blood-Brain Barrier and Modulates Neuronal Bioelectric Activity in Rat Hippocampus at Dietary-Consistent Amounts

Indolo[3,2-c]cinnolines with antiproliferative, antifungal, and antibacterial activity

Inside the Hsp90 inhibitors binding mode through induced fit docking.

Intercalation of daunomycin into stacked DNA base pairs. DFT study of an anticancer drug

Isoindolo[2,1-c]benzo[1,2,4]triazines: a new ring system with antiproliferative activity.

Lead optimization through VLAK protocol: new annelated pyrrolo-pyrimidine derivatives as antitumor agents.

Leptin and the OB-receptor as anti-obesity target: recent in silico advances in the comprehension of the protein-protein interaction and rational drug design of anti- obesity lead compounds.

Micelles of the chiral biocompatible surfactant (1R,2S)-dodecyl(2-hydroxy-1-methyl-2-phenylethyl)dimethylammonium bromide (DMEB): molecular dynamics and fragmentation patterns in the gas phase.

Micelles, Rods, Liposomes, and Other Supramolecular Surfactant Aggregates: Computational Approaches

Molecular docking approach on the Topoisomerase I inhibitors series included in the NCI anti-cancer agents mechanism database

Molecular dynamics studies on HIV-1 protease: a comparison of the flap motions between wild type protease and the M46I/G51D double mutant

Molecular dynamics studies on Mdm2 complexes: An analysis of the inhibitor influence ⬇️

Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target.

Molecular modeling approaches in the discovery of new drugs for anti-cancer therapy: the investigation of p53-MDM2 interaction and its inhibition by small molecules.

Multivariate analysis in the identification of biological targets for designed molecular structures: the BIOTA protocol

New annelated thieno[2,3-e][1,2,3]triazolo[1,5-a]pyrimidines, with potent anticancer activity, designed through VLAK protocol.

New benzothieno[3,2-d]-1,2,3-triazines with antiproliferative activity: synthesis, spectroscopic studies, and biological activity.

Nickel(II), copper(II) and zinc(II) metallo-intercalators: structural details of the DNA-binding by a combined experimental and computational investigation

Polycondensed Nitrogen Heterocycles. Part 26. Aminopyrrolo[1,2-f]phenanthridines by Decomposition and Cyclization of 2-Aryl-1-(3-azidophenyl)pyrroles

Principal component analysis on molecular descriptors as an alternative point of view in the search of new Hsp90 inhibitors

Pyrrolo[2,1-d][1,2,3,5]tetrazine-4(3H)-ones, a new class of azolotetrazines with potent antitumor activity.

Pyrrolo[2,1-d][1,2,3,5]tetrazinones deaza analogues of temozolomide with potent antitumor activity

Recent advances on CDK inhibitors: An insight by means of in silico methods.

Receptor-guided 3D-QSAR approach for the discovery of c-kit tyrosine kinase inhibitors ⬇️

Studies on a new potential dopaminergic agent: in vitro BBB permeability, in vivo behavioural effects and molecular docking evaluation.

Synthesis and antiproliferative activity of [1,2,3,5]tetrazino[5,4-a]indoles, a new class of azolo-tetrazinones.

Synthesis and biological activities of a new class of heat shock protein 90 inhibitors, designed by energy-based pharmacophore virtual screening.

Synthesis, antiproliferative activity, and in silico insights of new 3-benzoylamino-benzo[b]thiophene derivatives

The interaction of Schiff Base complexes of nickel(II) and zinc(II) with duplex and G-quadruplex DNA.

Theoretical Determination of the pK a Values of Betalamic Acid Related to the Free Radical Scavenger Capacity: Comparison Between Empirical and Quantum Chemical Methods.

Virtual lock-and-key approach: The in silico revival of Fischer model by means of molecular descriptors ⬇️

Zinc complexes as fluorescent chemosensors for nucleic acids: new perspectives for a "boring" element