List of works - Andrea Brancale

135 POSTER Design and synthesis of BCA2 inhibitors

2-Arylamino-4-amino-5-aroylthiazoles. "One-pot" synthesis and biological evaluation of a new class of inhibitors of tubulin polymerization

scientific article published on September 2009

3-Aryl/Heteroaryl-5-amino-1-(3′,4′,5′-trimethoxybenzoyl)-1,2,4-triazoles as antimicrotubule agents. Design, synthesis, antiproliferative activity and inhibition of tubulin polymerization

scholarly article by Romeo Romagnoli published in October 2018

A Rational Design of α-Helix-Shaped Peptides Employing the Hydrogen-Bond Surrogate Approach: A Modulation Strategy for Ras-RasGRF1 Interaction in Neuropsychiatric Disorders

scientific article published on 28 October 2021

A new series of bicalutamide, enzalutamide and enobosarm derivatives carrying pentafluorosulfanyl (SF5) and pentafluoroethyl (C2F5) substituents: Improved antiproliferative agents against prostate cancer

scientific article published on 03 July 2019

A putative bioactive conformation for the altered peptide ligand of myelin basic protein and inhibitor of experimental autoimmune encephalomyelitis [Arg91, Ala96] MBP87-99.

scientific article published on 28 November 2005

Accessible haptic technology for drug design applications

article by Nicola Zonta et al published 2 December 2008 in Journal of Molecular Modeling

Advanced in silico approaches in antiviral research

scientific article

Amyloid-associated nucleic acid hybridisation.

scientific article

Application of the Phosphoramidate Protide Approach to the Antiviral Drug Ribavirin

scientific article published in 2008

Application of the phosphoramidate ProTide approach to the antiviral drug ribavirin.

scientific article

Arylsulfone-based HIV-1 non-nucleoside reverse transcriptase inhibitors.

scientific article published on December 2013

Arylthioindole inhibitors of tubulin polymerization. 3. Biological evaluation, structure-activity relationships and molecular modeling studies.

scientific article published on 12 May 2007

Arylthioindoles, potent inhibitors of tubulin polymerization.

scientific article

Bicyclic anti-VZV nucleosides: Thieno analogues retain full antiviral activity

scientific article

Bicyclic nucleoside inhibitors of Varicella-Zoster Virus (VZV): the effect of a terminal halogen substitution in the side-chain.

scientific article

Characterization of the mode of action of a potent dengue virus capsid inhibitor

scientific article

Chemical modulation of Schistosoma mansoni lysine specific demethylase 1 (SmLSD1) induces wide-scale biological and epigenomic changes ⬇️

scientific article published on 30 March 2023

Combining bioinformatics, cheminformatics, functional genomics and whole organism approaches for identifying epigenetic drug targets in Schistosoma mansoni

scientific article published on 13 November 2018

Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations

Comparison of Proposed Putative Active Conformations of Myelin Basic Protein Epitope 87−99 Linear Altered Peptide Ligands by Spectroscopic and Modelling Studies: The Role of Positions 91 and 96 in T-Cell Receptor Activation

scientific article published on 01 November 2006

Computational Studies towards the Identification of Novel Rhodopsin-Binding Compounds as Chemical Chaperones for Misfolded Opsins

scientific article published on 23 October 2020

Computer-aided identification, design and synthesis of a novel series of compounds with selective antiviral activity against chikungunya virus

scientific article

Computer-aided identification, synthesis and evaluation of substituted thienopyrimidines as novel inhibitors of HCV replication

scientific article

Concise synthesis and biological evaluation of 2-Aroyl-5-amino benzo[b]thiophene derivatives as a novel class of potent antimitotic agents

scientific article

Convergent synthesis and biological evaluation of 2-amino-4-(3',4',5'-trimethoxyphenyl)-5-aryl thiazoles as microtubule targeting agents

scientific article

De novo computer-aided design of novel antiviral agents

scientific article published on 01 January 2012

Density functional theory calculation of cyclic carboxylic phosphorus mixed anhydrides as possible intermediates in biochemical reactions: Implications for the Pro-Tide approach

Design and synthesis of 2-heterocyclyl-3-arylthio-1H-indoles as potent tubulin polymerization and cell growth inhibitors with improved metabolic stability.

scientific article published on 21 November 2011

Design and synthesis of substituted imidazole and triazoleN-phenylbenzo[d]oxazolamine inhibitors of retinoic acid metabolizing enzyme CYP26

article published in 2008

Design of photocontrolled RNA-binding peptidomimetics

scientific article published on 2 February 2012

Design, Synthesis and Biological Evaluation of Novel Acyclovir ProTides

scientific article published in 2008

Design, Synthesis, and Biological Evaluation of 6-Substituted Thieno[3,2- d]pyrimidine Analogues as Dual Epidermal Growth Factor Receptor Kinase and Microtubule Inhibitors

scientific article published on 18 January 2019

Design, Synthesis, and Biological Evaluation of Novel Fluoro Derivatives of BCNA

scientific article published in 2009

Design, synthesis and biological evaluation of 3,5-disubstituted 2-amino thiophene derivatives as a novel class of antitumor agents

scientific article

Design, synthesis and biological evaluation of novel vicinal diaryl-substituted 1H-Pyrazole analogues of combretastatin A-4 as highly potent tubulin polymerization inhibitors

scientific article published on 01 August 2019

Design, synthesis and evaluation against Chikungunya virus of novel small-molecule antiviral agents

scientific article published on 6 January 2018

Design, synthesis and evaluation of a novel double pro-drug: INX-08189. A new clinical candidate for hepatitis C virus.

scientific article published on 20 June 2010

Design, synthesis and in vitro anticancer evaluation of 4,6-diamino-1,3,5-triazine-2-carbohydrazides and -carboxamides

scientific article published on 6 October 2013

Design, synthesis and structure-activity relationship of 2-(3',4',5'-trimethoxybenzoyl)-benzo[b]furan derivatives as a novel class of inhibitors of tubulin polymerization.

scientific article published on 20 August 2009

Design, synthesis, and anti-HIV activity of 2′,3′-didehydro-2′,3′-dideoxyuridine (d4U), 2′,3′-dideoxyuridine (ddU) phosphoramidate ‘ProTide’ derivatives

article

Design, synthesis, and biological evaluation of 1-phenylpyrazolo[3,4-e]pyrrolo[3,4-g]indolizine-4,6(1H,5H)-diones as new glycogen synthase kinase-3β inhibitors

scientific article

Design, synthesis, and biological evaluation of thiophene analogues of chalcones

scientific article

Discovery and optimization of a series of 2-aryl-4-amino-5-(3',4',5'-trimethoxybenzoyl)thiazoles as novel anticancer agents.

scientific article

Discovery of Novel 2-Aniline-1,4-naphthoquinones as Potential New Drug Treatment for Leber's Hereditary Optic Neuropathy (LHON)

scientific article published on 12 November 2020

Discovery of a Novel HCV Helicase Inhibitor by a De Novo Drug Design Approach

scientific article published in 2008

Discovery of a novel HCV helicase inhibitor by a de novo drug design approach

scientific article

Discovery of novel multi-target indole-based derivatives as potent and selective inhibitors of chikungunya virus replication

scientific article published on 31 October 2016

Enzymatic activity of albumin shown by coelenterazine chemiluminescence

scientific article published on 24 February 2012

Evaluation of a fluorescent derivative of AMD3100 and its interaction with the CXCR4 chemokine receptor.

scientific article published on 13 October 2011

Evaluation of novel phosphoramidate ProTides of the 2'-fluoro derivatives of a potent anti-varicella zoster virus bicyclic nucleoside analogue.

scientific article published on 28 October 2010

Evaluation of the Structure-Activity Relationship of Microtubule-Targeting 1,2,4-Triazolo[1,5-<i>a</i>]pyrimidines Identifies New Candidates for Neurodegenerative Tauopathies

scientific article published on 07 January 2021

Exploring the structural requirements for inhibition of the ubiquitin E3 ligase breast cancer associated protein 2 (BCA2) as a treatment for breast cancer.

scientific article

Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner

scientific article published on 31 July 2019

GPU-accelerated molecular mechanics computations

scientific article

Haptic-driven applications to molecular modeling: state-of-the-art and perspectives

scientific article published on June 2012

Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect

scientific article published on 12 June 2014

Homology Modelling of Human E1 Ubiquitin Activating Enzyme

scientific article

Homology model of 1α,25-dihydroxyvitamin D3 24-hydroxylase cytochrome P450 24A1 (CYP24A1): Active site architecture and ligand binding

article

Homology model of human retinoic acid metabolising enzyme cytochrome P450 26A1 (CYP26A1): active site architecture and ligand binding

scientific article

Identification of 6-(piperazin-1-yl)-1,3,5-triazine as a chemical scaffold with broad anti-schistosomal activities

scientific article published on 17 July 2020

Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay

scientific article published on 25 February 2022

Importance of single molecular determinants in the fidelity of expanded genetic codes

scientific article

In Vitro Topical Delivery of Chlorhexidine to the Cornea: Enhancement Using Drug-Loaded Contact Lenses and β-Cyclodextrin Complexation, and the Importance of Simulating Tear Irrigation

scientific article published on 20 March 2020

In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase

scientific article published on 23 October 2016

Indole, a core nucleus for potent inhibitors of tubulin polymerization

scientific article published on March 2007

Indolylarylsulfones as HIV-1 non-nucleoside reverse transcriptase inhibitors: new cyclic substituents at indole-2-carboxamide

scientific article

Indolylarylsulfones bearing natural and unnatural amino acids. Discovery of potent inhibitors of HIV-1 non-nucleoside wild type and resistant mutant strains reverse transcriptase and coxsackie B4 virus

scientific article published on April 2009

Metabolic and pharmacological characteristics of the bicyclic nucleoside analogues (BCNAs) as highly selective inhibitors of varicella-zoster virus (VZV).

scientific article published in May 2003

Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics

scientific article published on 22 July 2020

Molecular dynamics at the receptor level of immunodominant myelin basic protein epitope 87–99 implicated in multiple sclerosis and its antagonists altered peptide ligands: Triggering of immune response

article

Molecular dynamics modelling of local 3D structural differences in genes when carcinogens are bound at mutation hotspots – The link between structural change and mutation hotspot status

article

Molecular modelling studies on Arylthioindoles as potent inhibitors of tubulin polymerization

scientific article published on 13 May 2011

Molecular modelling studies on the binding of some protides to the putative human phosphoramidase Hint1.

scientific article published in January 2007

Mutait, a new genetic toxicology portal and its applications in human health risk assessment

scholarly article by Daniele Avancini et al published September 2014 in Toxicology Letters

N-methylpurine DNA glycosylase and 8-oxoguanine dna glycosylase metabolize the antiviral nucleoside 2-bromo-5,6-dichloro-1-(beta-D-ribofuranosyl)benzimidazole

scientific article published on 24 March 2006

NMNAT2 is a druggable target to drive neuronal NAD production

scientific article published in 2024

New arylthioindoles and related bioisosteres at the sulfur bridging group. 4. Synthesis, tubulin polymerization, cell growth inhibition, and molecular modeling studies.

scientific article

New arylthioindoles: potent inhibitors of tubulin polymerization. 2. Structure-activity relationships and molecular modeling studies

scientific article published on February 2006

New indolylarylsulfones as highly potent and broad spectrum HIV-1 non-nucleoside reverse transcriptase inhibitors

scientific article published on 12 April 2014

New nitrogen containing substituents at the indole-2-carboxamide yield high potent and broad spectrum indolylarylsulfone HIV-1 non-nucleoside reverse transcriptase inhibitors

scientific article

New pyrrole derivatives with potent tubulin polymerization inhibiting activity as anticancer agents including hedgehog-dependent cancer

scientific article

Novel Nucleoside Analogues as Effective Antiviral Agents for Zika Virus Infections

scientific article published on 20 October 2020

Novel azolyl-(phenylmethyl)]aryl/heteroarylamines: potent CYP26 inhibitors and enhancers of all-trans retinoic acid activity in neuroblastoma cells

scientific article

Novel bicyclic furanopyrimidines with dual anti-VZV and -HCMV activity

scientific article

Novel potential anticancer naphthyl phosphoramidates of BVdU: separation of diastereoisomers and assignment of the absolute configuration of the phosphorus center

scientific article published on January 2006

Novel retinoic acid 4-hydroxylase (CYP26) inhibitors based on a 3-(1H-imidazol- and triazol-1-yl)-2,2-dimethyl-3-(4-(phenylamino)phenyl)propyl scaffold

scientific article

Novel styryl-indoles as small molecule inhibitors of 25-hydroxyvitamin D-24-hydroxylase (CYP24A1): Synthesis and biological evaluation

scientific article

Novel symmetrical phenylenediamines as potential anti-hepatitis C virus agents.

scientific article published on 4 November 2016

Novel tetralone-derived retinoic acid metabolism blocking agents: synthesis and in vitro evaluation with liver microsomal and MCF-7 CYP26A1 cell assays.

scientific article published on November 2005

One-pot synthesis and biological evaluation of 2-pyrrolidinyl-4-amino-5-(3',4',5'-trimethoxybenzoyl)thiazole: a unique, highly active antimicrotubule agent

scientific article published on 15 October 2011

Phage display identification of functional binding peptides against 4-acetamidophenol (Paracetamol): an exemplified approach to target low molecular weight organic molecules

scientific article

Potent and selective inhibition of varicella-zoster virus (VZV) by nucleoside analogues with an unusual bicyclic base

scientific article

Potent, long-acting cyclopentane-1,3-Dione thromboxane (A2)-receptor antagonists

scientific article published on 24 July 2014

Rational design of highly potent broad-spectrum enterovirus inhibitors targeting the nonstructural protein 2C

scientific article published on 06 November 2020

Rational modifications on a benzylidene-acrylohydrazide antiviral scaffold, synthesis and evaluation of bioactivity against Chikungunya virus

scientific article published on 23 February 2018

S[+] Apomorphine is a CNS penetrating activator of the Nrf2-ARE pathway with activity in mouse and patient fibroblast models of amyotrophic lateral sclerosis

scientific article

Shape-based virtual screening, synthesis and evaluation of novel pyrrolone derivatives as antiviral agents against HCV.

scientific article

Small molecule inhibitors of West Nile virus

scientific article

Small molecule inhibitors of retinoic acid 4-hydroxylase (CYP26): synthesis and biological evaluation of imidazole methyl 3-(4-(aryl-2-ylamino)phenyl)propanoates

scientific article published on 23 March 2011

Small-molecule inhibitors of 25-hydroxyvitamin D-24-hydroxylase (CYP24A1): synthesis and biological evaluation

scientific article published on 8 September 2014

Specific recognition of the bicyclic pyrimidine nucleoside analogs, a new class of highly potent and selective inhibitors of varicella-zoster virus (VZV), by the VZV-encoded thymidine kinase

scientific article published in February 2002

Structural biology in antiviral drug discovery.

scientific article published on 6 September 2016

Structure-activity relationship study of itraconazole, a broad-range inhibitor of picornavirus replication that targets oxysterol-binding protein (OSBP)

scientific article published on 26 May 2018

Substituted 2-(3',4',5'-trimethoxybenzoyl)-benzo[b]thiophene derivatives as potent tubulin polymerization inhibitors.

scientific article

Synthesis and CYP24A1 inhibitory activity of (E)-2-(2-substituted benzylidene)- and 2-(2-substituted benzyl)-6-methoxy-tetralones

scientific article published on 8 July 2010

Synthesis and CYP24A1 inhibitory activity of N-(2-(1H-imidazol-1-yl)-2-phenylethyl)arylamides.

scientific article published on 9 June 2010

Synthesis and CYP26A1 inhibitory activity of novel methyl 3-[4-(arylamino)phenyl]-3-(azole)-2,2-dimethylpropanoates.

scientific article

Synthesis and antitumor activity of 1,5-disubstituted 1,2,4-triazoles as cis-restricted combretastatin analogues

scientific article

Synthesis and antitumor molecular mechanism of agents based on amino 2-(3',4',5'-trimethoxybenzoyl)benzo[b]furan: inhibition of tubulin and induction of apoptosis

scientific article

Synthesis and biological evaluation of 1-methyl-2-(3',4',5'-trimethoxybenzoyl)-3-aminoindoles as a new class of antimitotic agents and tubulin inhibitors

scientific article published on 9 February 2008

Synthesis and biological evaluation of 2- and 3-aminobenzo[b]thiophene derivatives as antimitotic agents and inhibitors of tubulin polymerization.

scientific article published on 10 April 2007

Synthesis and biological evaluation of 2-(3',4',5'-trimethoxybenzoyl)-3-N,N-dimethylamino benzo[b]furan derivatives as inhibitors of tubulin polymerization.

scientific article published on 17 August 2008

Synthesis and biological evaluation of 2-(alkoxycarbonyl)-3-anilinobenzo[b]thiophenes and thieno[2,3-b]pyridines as new potent anticancer agents

scientific article published on 18 March 2013

Synthesis and biological evaluation of 2-amino-3-(3',4',5'-trimethoxybenzoyl)-6-substituted-4,5,6,7-tetrahydrothieno[2,3-c]pyridine derivatives as antimitotic agents and inhibitors of tubulin polymerization

scientific article published on 06 August 2008

Synthesis and biological evaluation of 2-substituted-4-(3',4',5'-trimethoxyphenyl)-5-aryl thiazoles as anticancer agents

scientific article published on 12 October 2012

Synthesis and biological evaluation of 3-(1H-imidazol- and triazol-1-yl)-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propyl derivatives as small molecule inhibitors of retinoic acid 4-hydroxylase (CYP26).

scientific article

Synthesis and biological evaluation of 6-substituted-5-fluorouridine ProTides

scientific article published on 2 December 2017

Synthesis and biological evaluation of purine 2'-fluoro-2'-deoxyriboside ProTides as anti-influenza virus agents

scientific article

Synthesis and evaluation against hepatitis C virus of 7-deaza analogues of 2'-C-methyl-6-O-methyl guanosine nucleoside and L-Alanine ester phosphoramidates.

scientific article published on 20 December 2012

Synthesis and evaluation of 1,5-disubstituted tetrazoles as rigid analogues of combretastatin A-4 with potent antiproliferative and antitumor activity

scientific article published on 21 December 2011

Synthesis and evaluation of 3-(benzylthio)-5-(1H-indol-3-yl)-1,2,4-triazol-4-amines as Bcl-2 inhibitory anticancer agents

scientific article published on 14 February 2013

Synthesis of novel antimitotic agents based on 2-amino-3-aroyl-5-(hetero)arylethynyl thiophene derivatives

scientific article

Synthesis, antimitotic and antivascular activity of 1-(3',4',5'-trimethoxybenzoyl)-3-arylamino-5-amino-1,2,4-triazoles

scientific article

The Application of Phosphoramidate Protide Technology to Acyclovir confers Novel Anti-HIV Inhibition

article

The application of phosphoramidate protide technology to acyclovir confers anti-HIV inhibition.

scientific article published on September 2009

The role of substrate specificity and metal binding in defining the activity and structure of an intracellular subtilisin

scientific article published on 20 July 2012

The tubulin colchicine domain: a molecular modeling perspective

scientific article published on 12 October 2011

Therapeutically targeting guanylate cyclase-C: computational modeling of plecanatide, a uroguanylin analog

scientific article published on 12 March 2017

Toward highly potent cancer agents by modulating the C-2 group of the arylthioindole class of tubulin polymerization inhibitors

scientific article published on 27 December 2012

Virtual Reality Applications in Antiviral Drug Design

article

Virtual screening-driven identification of human carbonic anhydrase inhibitors incorporating an original, new pharmacophore

scientific article published in 2011

West Nile Virus Helicase: Homology Modeling and Docking Studies

scientific article published in 2009

List of works by Andrea Brancale

135 POSTER Design and synthesis of BCA2 inhibitors

2-Arylamino-4-amino-5-aroylthiazoles. "One-pot" synthesis and biological evaluation of a new class of inhibitors of tubulin polymerization

3-Aryl/Heteroaryl-5-amino-1-(3′,4′,5′-trimethoxybenzoyl)-1,2,4-triazoles as antimicrotubule agents. Design, synthesis, antiproliferative activity and inhibition of tubulin polymerization

A Rational Design of α-Helix-Shaped Peptides Employing the Hydrogen-Bond Surrogate Approach: A Modulation Strategy for Ras-RasGRF1 Interaction in Neuropsychiatric Disorders

A new series of bicalutamide, enzalutamide and enobosarm derivatives carrying pentafluorosulfanyl (SF5) and pentafluoroethyl (C2F5) substituents: Improved antiproliferative agents against prostate cancer

A putative bioactive conformation for the altered peptide ligand of myelin basic protein and inhibitor of experimental autoimmune encephalomyelitis [Arg91, Ala96] MBP87-99.

Accessible haptic technology for drug design applications

Advanced in silico approaches in antiviral research

Amyloid-associated nucleic acid hybridisation.

Application of the Phosphoramidate Protide Approach to the Antiviral Drug Ribavirin

Application of the phosphoramidate ProTide approach to the antiviral drug ribavirin.

Arylsulfone-based HIV-1 non-nucleoside reverse transcriptase inhibitors.

Arylthioindole inhibitors of tubulin polymerization. 3. Biological evaluation, structure-activity relationships and molecular modeling studies.

Arylthioindoles, potent inhibitors of tubulin polymerization.

Bicyclic anti-VZV nucleosides: Thieno analogues retain full antiviral activity

Bicyclic nucleoside inhibitors of Varicella-Zoster Virus (VZV): the effect of a terminal halogen substitution in the side-chain.

Characterization of the mode of action of a potent dengue virus capsid inhibitor

Chemical modulation of Schistosoma mansoni lysine specific demethylase 1 (SmLSD1) induces wide-scale biological and epigenomic changes ⬇️

Combining bioinformatics, cheminformatics, functional genomics and whole organism approaches for identifying epigenetic drug targets in Schistosoma mansoni

Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations

Comparison of Proposed Putative Active Conformations of Myelin Basic Protein Epitope 87−99 Linear Altered Peptide Ligands by Spectroscopic and Modelling Studies: The Role of Positions 91 and 96 in T-Cell Receptor Activation

Computational Studies towards the Identification of Novel Rhodopsin-Binding Compounds as Chemical Chaperones for Misfolded Opsins

Computer-aided identification, design and synthesis of a novel series of compounds with selective antiviral activity against chikungunya virus

Computer-aided identification, synthesis and evaluation of substituted thienopyrimidines as novel inhibitors of HCV replication

Concise synthesis and biological evaluation of 2-Aroyl-5-amino benzo[b]thiophene derivatives as a novel class of potent antimitotic agents

Convergent synthesis and biological evaluation of 2-amino-4-(3',4',5'-trimethoxyphenyl)-5-aryl thiazoles as microtubule targeting agents

De novo computer-aided design of novel antiviral agents

Density functional theory calculation of cyclic carboxylic phosphorus mixed anhydrides as possible intermediates in biochemical reactions: Implications for the Pro-Tide approach

Design and synthesis of 2-heterocyclyl-3-arylthio-1H-indoles as potent tubulin polymerization and cell growth inhibitors with improved metabolic stability.

Design and synthesis of substituted imidazole and triazoleN-phenylbenzo[d]oxazolamine inhibitors of retinoic acid metabolizing enzyme CYP26

Design of photocontrolled RNA-binding peptidomimetics

Design, Synthesis and Biological Evaluation of Novel Acyclovir ProTides

Design, Synthesis, and Biological Evaluation of 6-Substituted Thieno[3,2- d]pyrimidine Analogues as Dual Epidermal Growth Factor Receptor Kinase and Microtubule Inhibitors

Design, Synthesis, and Biological Evaluation of Novel Fluoro Derivatives of BCNA

Design, synthesis and biological evaluation of 3,5-disubstituted 2-amino thiophene derivatives as a novel class of antitumor agents

Design, synthesis and biological evaluation of novel vicinal diaryl-substituted 1H-Pyrazole analogues of combretastatin A-4 as highly potent tubulin polymerization inhibitors

Design, synthesis and evaluation against Chikungunya virus of novel small-molecule antiviral agents

Design, synthesis and evaluation of a novel double pro-drug: INX-08189. A new clinical candidate for hepatitis C virus.

Design, synthesis and in vitro anticancer evaluation of 4,6-diamino-1,3,5-triazine-2-carbohydrazides and -carboxamides

Design, synthesis and structure-activity relationship of 2-(3',4',5'-trimethoxybenzoyl)-benzo[b]furan derivatives as a novel class of inhibitors of tubulin polymerization.

Design, synthesis, and anti-HIV activity of 2′,3′-didehydro-2′,3′-dideoxyuridine (d4U), 2′,3′-dideoxyuridine (ddU) phosphoramidate ‘ProTide’ derivatives

Design, synthesis, and biological evaluation of 1-phenylpyrazolo[3,4-e]pyrrolo[3,4-g]indolizine-4,6(1H,5H)-diones as new glycogen synthase kinase-3β inhibitors

Design, synthesis, and biological evaluation of thiophene analogues of chalcones

Discovery and optimization of a series of 2-aryl-4-amino-5-(3',4',5'-trimethoxybenzoyl)thiazoles as novel anticancer agents.

Discovery of Novel 2-Aniline-1,4-naphthoquinones as Potential New Drug Treatment for Leber's Hereditary Optic Neuropathy (LHON)

Discovery of a Novel HCV Helicase Inhibitor by a De Novo Drug Design Approach

Discovery of a novel HCV helicase inhibitor by a de novo drug design approach

Discovery of novel multi-target indole-based derivatives as potent and selective inhibitors of chikungunya virus replication

Enzymatic activity of albumin shown by coelenterazine chemiluminescence

Evaluation of a fluorescent derivative of AMD3100 and its interaction with the CXCR4 chemokine receptor.

Evaluation of novel phosphoramidate ProTides of the 2'-fluoro derivatives of a potent anti-varicella zoster virus bicyclic nucleoside analogue.

Evaluation of the Structure-Activity Relationship of Microtubule-Targeting 1,2,4-Triazolo[1,5-<i>a</i>]pyrimidines Identifies New Candidates for Neurodegenerative Tauopathies

Exploring the structural requirements for inhibition of the ubiquitin E3 ligase breast cancer associated protein 2 (BCA2) as a treatment for breast cancer.

Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner

GPU-accelerated molecular mechanics computations

Haptic-driven applications to molecular modeling: state-of-the-art and perspectives

Haptic-driven, interactive drug design: implementing a GPU-based approach to evaluate the induced fit effect

Homology Modelling of Human E1 Ubiquitin Activating Enzyme

Homology model of 1α,25-dihydroxyvitamin D3 24-hydroxylase cytochrome P450 24A1 (CYP24A1): Active site architecture and ligand binding

Homology model of human retinoic acid metabolising enzyme cytochrome P450 26A1 (CYP26A1): active site architecture and ligand binding

Identification of 6-(piperazin-1-yl)-1,3,5-triazine as a chemical scaffold with broad anti-schistosomal activities

Identification of SARS-CoV-2 inhibitors targeting Mpro and PLpro using in-cell-protease assay

Importance of single molecular determinants in the fidelity of expanded genetic codes

In Vitro Topical Delivery of Chlorhexidine to the Cornea: Enhancement Using Drug-Loaded Contact Lenses and β-Cyclodextrin Complexation, and the Importance of Simulating Tear Irrigation

In silico identification, design and synthesis of novel piperazine-based antiviral agents targeting the hepatitis C virus helicase

Indole, a core nucleus for potent inhibitors of tubulin polymerization

Indolylarylsulfones as HIV-1 non-nucleoside reverse transcriptase inhibitors: new cyclic substituents at indole-2-carboxamide

Indolylarylsulfones bearing natural and unnatural amino acids. Discovery of potent inhibitors of HIV-1 non-nucleoside wild type and resistant mutant strains reverse transcriptase and coxsackie B4 virus

Metabolic and pharmacological characteristics of the bicyclic nucleoside analogues (BCNAs) as highly selective inhibitors of varicella-zoster virus (VZV).

Modeling Epac1 interactions with the allosteric inhibitor AM-001 by co-solvent molecular dynamics

Molecular dynamics at the receptor level of immunodominant myelin basic protein epitope 87–99 implicated in multiple sclerosis and its antagonists altered peptide ligands: Triggering of immune response

Molecular dynamics modelling of local 3D structural differences in genes when carcinogens are bound at mutation hotspots – The link between structural change and mutation hotspot status

Molecular modelling studies on Arylthioindoles as potent inhibitors of tubulin polymerization

Molecular modelling studies on the binding of some protides to the putative human phosphoramidase Hint1.

Mutait, a new genetic toxicology portal and its applications in human health risk assessment

N-methylpurine DNA glycosylase and 8-oxoguanine dna glycosylase metabolize the antiviral nucleoside 2-bromo-5,6-dichloro-1-(beta-D-ribofuranosyl)benzimidazole

NMNAT2 is a druggable target to drive neuronal NAD production

New arylthioindoles and related bioisosteres at the sulfur bridging group. 4. Synthesis, tubulin polymerization, cell growth inhibition, and molecular modeling studies.

New arylthioindoles: potent inhibitors of tubulin polymerization. 2. Structure-activity relationships and molecular modeling studies