Lista de obras - Supa Hannongbua - Dominio Público Uruguay

3D pharmacophore mapping using 4D QSAR analysis for the cytotoxicity of lamellarins against human hormone-dependent T47D breast cancer cells

artículo científico publicado en 2009

3D-quantitative structure-activity relationships of HEPT derivatives as HIV-1 reverse transcriptase inhibitors, based on Ab initio calculations

artículo científico publicado en 2001

A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis

artículo científico publicado en 2014

A detailed binding free energy study of 2 : 1 ligand–DNA complex formation by experiment and simulation

scientific article published on 22 September 2009

A study of the binding energies of efavirenz to wild-type and K103N/Y181C HIV-1 reverse transcriptase based on the ONIOM method

artículo científico publicado en 2008

Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method

artículo científico publicado en 2009

Active site dynamics and combined quantum mechanics/molecular mechanics (QM/MM) modelling of a HIV-1 reverse transcriptase/DNA/dTTP complex

scientific article published on 14 September 2006

Binding energy analysis for wild-type and Y181C mutant HIV-1 RT/8-Cl TIBO complex structures: quantum chemical calculations based on the ONIOM method

artículo científico publicado en 2005

Binding of huperzine A and galanthamine to acetylcholinesterase, based on ONIOM method.

artículo científico publicado en 2010

Bridge water mediates nevirapine binding to wild type and Y181C HIV-1 reverse transcriptase--evidence from molecular dynamics simulations and MM-PBSA calculations

artículo científico publicado en 2009

Bridged tricyclic sesquiterpenes from the tubercle nudibranch Phyllidia coelestis Bergh.

artículo científico publicado en 2013

Chaetoglobins A and B, two unusual alkaloids from endophytic Chaetomium globosum culture

artículo científico publicado en 2008

Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis

artículo científico publicado en 2011

Competitive inhibition of the dengue virus NS3 serine protease by synthetic peptides representing polyprotein cleavage sites

artículo científico publicado en 2005

Computer-aided molecular design of highly potent HIV-1 RT inhibitors: 3D QSAR and molecular docking studies of efavirenz derivatives

scientific article published on 01 August 2006

Conformational analysis of nevirapine, a non-nucleoside HIV-1 reverse transcriptase inhibitor, based on quantum mechanical calculations

artículo científico publicado en 2001

Defining the membrane disruption mechanism of kalata B1 via coarse-grained molecular dynamics simulations

artículo científico publicado en 2014

Design of nevirapine derivatives insensitive to the K103N and Y181C HIV-1 reverse transcriptase mutants

scientific article published on 01 April 2006

Dipyridodiazepinone derivatives; synthesis and anti HIV-1 activity.

artículo científico publicado en 2009

Dynamic scenario of membrane binding process of kalata b1

artículo científico publicado en 2014

Elucidating drug-enzyme interactions and their structural basis for improving the affinity and potency of isoniazid and its derivatives based on computer modeling approaches

artículo científico publicado en 2010

Elucidating the origin of the esterase activity of human serum albumin using QM/MM calculations

scientific article published on 07 October 2014

Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study

artículo científico publicado en 2014

Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies

scientific article published on 06 May 2015

Enhancing the Stability and Performance of Two-Dimensional Perovskite Solar Cells via Double-Step Homogeneous Precursor Mixing

artículo científico publicado en 2022

Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation

artículo científico publicado en 2007

Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene-phenylene), based on TD-DFT investigation

artículo científico publicado en 2010

Hologram quantitative structure-activity relationships investigations of non-nucleoside reverse transcriptase inhibitors

artículo científico publicado en 2003

Hopeahainol C monohydrate.

artículo científico publicado en 2011

In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database.

artículo científico publicado en 2011

In vitro and in silico binding study of the peptide derived from HIV-1 CA-CTD and LysRS as a potential HIV-1 blocking site.

artículo científico publicado en 2010

In-silico ADME models: a general assessment of their utility in drug discovery applications

scientific article published on January 2011

Inhibitory effects of 2-substituted-1-naphthol derivatives on cyclooxygenase I and II.

artículo científico publicado en 2005

Insight into HIV-1 reverse transcriptase-aptamer interaction from molecular dynamics simulations

artículo científico

Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study

scientific article published on 04 May 2011

Insight into the structural requirements of aminopyrimidine derivatives for good potency against both purified enzyme and whole cells of M. tuberculosis: combination of HQSAR, CoMSIA, and MD simulation studies.

artículo científico publicado en 2015

Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductases

artículo científico publicado en 2009

Investigating the structural basis of arylamides to improve potency against M. tuberculosis strain through molecular dynamics simulations

artículo científico publicado en 2010

Investigation of excited-state properties of fluorene-thiophene oligomers by the SAC-CI theoretical approach

scientific article published on 01 July 2010

Investigation on an orientation and interaction energy of the water molecule in the HIV-1 reverse transcriptase active site by quantum chemical calculations

artículo científico publicado en 2003

Investigation on the binding of polycyclic aromatic hydrocarbons with soil organic matter: a theoretical approach

scientific article published on 05 April 2007

Key Structural Features of Azanaphthoquinone Annelated Pyrrole Derivative as Anticancer Agents Based on the Rational Drug Design Approaches.

artículo científico publicado en 2013

Key Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation.

artículo científico publicado en 2014

Key interactions of pyrimethamine derivatives specific to wild-type and mutant <i>P. falciparum</i> dihydrofolate reductase based on 3D-QSAR, MD simulations and quantum chemical calculations

artículo científico publicado en 2022

Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculations

artículo científico publicado en 2013

Mechanistic insights into the catalytic reaction of plant allene oxide synthase (pAOS) via QM and QM/MM calculations

artículo científico publicado en 2014

Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase.

artículo científico publicado en 2012

Molecular dynamics of interactions between rigid and flexible antifolates and dihydrofolate reductase from pyrimethamine-sensitive and pyrimethamine-resistant Plasmodium falciparum.

artículo científico publicado en 2014

Molecular mechanics PBSA ligand binding energy and interaction of Efavirenz derivatives with HIV-1 reverse transcriptase

artículo científico publicado en 2005

New racemosol derivatives as potent cyclooxygenase (COX) inhibitors.

artículo científico publicado en 2005

Novel 2-chloro-8-arylthiomethyldipyridodiazepinone derivatives with activity against HIV-1 reverse transcriptase.

artículo científico publicado en 2007

Oligostilbenoids with acetylcholinesterase inhibitory activity from Dipterocarpus alatus

scientific article published on 15 October 2014

Particular interaction between pyrimethamine derivatives and quadruple mutant type dihydrofolate reductase of Plasmodium falciparum: CoMFA and quantum chemical calculations studies

artículo científico publicado en 2009

Photophysical properties and photochemistry of EE-, EZ-, and ZZ-1,4-dimethoxy-2,5-bis[2-(thien-2-yl)ethenyl] benzene in solution: theory and experiment

artículo científico publicado en 2012

Photophysical properties and photochemistry of substituted cinnamates and cinnamic acids for UVB blocking: effect of hydroxy, nitro, and fluoro substitutions at ortho, meta, and para positions

scientific article published on 04 February 2014

QM methods in structure based design: utility in probing protein-ligand interactions

artículo científico publicado en 2010

Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors

scientific article published on 01 November 1999

Ranking ligand affinity for the DNA minor groove by experiment and simulation

artículo científico publicado en 2010

Rational design of InhA inhibitors in the class of diphenyl ether derivatives as potential anti-tubercular agents using molecular dynamics simulations

artículo científico publicado en 2014

Risk factors and clinical and laboratory findings associated with feline immunodeficiency virus and feline leukemia virus infections in Bangkok, Thailand

artículo científico publicado en 2022

Simple and rapid determination of the enzyme kinetics of HIV-1 reverse transcriptase and anti-HIV-1 agents by a fluorescence based method.

artículo científico publicado en 2010

Skin sensitization prediction using quantum chemical calculations: a theoretical model for the S(N)Ar domain

artículo científico publicado en 2014

Structural flexibility of non-nucleoside HIV-1 reverse transcriptase inhibitor: 9-Cl TIBO as explained by potential energy surface and (13)C and (1)H NMR calculations, based on ab initio and density functional study

artículo científico publicado en 2003

Substrate induced structural and dynamics changes in human phosphomevalonate kinase and implications for mechanism.

artículo científico publicado en 2009

The challenges involved in modeling toxicity data in silico: a review

artículo científico publicado en 2012

Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

Three-dimensional quantitative structure-activity relationships study on HIV-1 reverse transcriptase inhibitors in the class of dipyridodiazepinone derivatives, using comparative molecular field analysis

scientific article published on 01 December 2000

Virtual screening for anti-HIV-1 RT and anti-HIV-1 PR inhibitors from the Thai medicinal plants database: a combined docking with neural networks approach.

artículo científico publicado en 2005

Lista de obras de Supa Hannongbua

3D pharmacophore mapping using 4D QSAR analysis for the cytotoxicity of lamellarins against human hormone-dependent T47D breast cancer cells

3D-quantitative structure-activity relationships of HEPT derivatives as HIV-1 reverse transcriptase inhibitors, based on Ab initio calculations

A DFT study of the unusual substrate-assisted mechanism of Serratia marcescens chitinase B reveals the role of solvent and mutational effect on catalysis

A detailed binding free energy study of 2 : 1 ligand–DNA complex formation by experiment and simulation

A study of the binding energies of efavirenz to wild-type and K103N/Y181C HIV-1 reverse transcriptase based on the ONIOM method

Absorption and emission spectra of ultraviolet B blocking methoxy substituted cinnamates investigated using the symmetry-adapted cluster configuration interaction method

Active site dynamics and combined quantum mechanics/molecular mechanics (QM/MM) modelling of a HIV-1 reverse transcriptase/DNA/dTTP complex

Binding energy analysis for wild-type and Y181C mutant HIV-1 RT/8-Cl TIBO complex structures: quantum chemical calculations based on the ONIOM method

Binding of huperzine A and galanthamine to acetylcholinesterase, based on ONIOM method.

Bridge water mediates nevirapine binding to wild type and Y181C HIV-1 reverse transcriptase--evidence from molecular dynamics simulations and MM-PBSA calculations

Bridged tricyclic sesquiterpenes from the tubercle nudibranch Phyllidia coelestis Bergh.

Chaetoglobins A and B, two unusual alkaloids from endophytic Chaetomium globosum culture

Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis

Competitive inhibition of the dengue virus NS3 serine protease by synthetic peptides representing polyprotein cleavage sites

Computer-aided molecular design of highly potent HIV-1 RT inhibitors: 3D QSAR and molecular docking studies of efavirenz derivatives

Conformational analysis of nevirapine, a non-nucleoside HIV-1 reverse transcriptase inhibitor, based on quantum mechanical calculations

Defining the membrane disruption mechanism of kalata B1 via coarse-grained molecular dynamics simulations

Design of nevirapine derivatives insensitive to the K103N and Y181C HIV-1 reverse transcriptase mutants

Dipyridodiazepinone derivatives; synthesis and anti HIV-1 activity.

Dynamic scenario of membrane binding process of kalata b1

Elucidating drug-enzyme interactions and their structural basis for improving the affinity and potency of isoniazid and its derivatives based on computer modeling approaches

Elucidating the origin of the esterase activity of human serum albumin using QM/MM calculations

Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study

Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies

Enhancing the Stability and Performance of Two-Dimensional Perovskite Solar Cells via Double-Step Homogeneous Precursor Mixing

Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation

Excited state properties, fluorescence energies, and lifetimes of a poly(fluorene-phenylene), based on TD-DFT investigation

Hologram quantitative structure-activity relationships investigations of non-nucleoside reverse transcriptase inhibitors

Hopeahainol C monohydrate.

In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database.

In vitro and in silico binding study of the peptide derived from HIV-1 CA-CTD and LysRS as a potential HIV-1 blocking site.

In-silico ADME models: a general assessment of their utility in drug discovery applications

Inhibitory effects of 2-substituted-1-naphthol derivatives on cyclooxygenase I and II.

Insight into HIV-1 reverse transcriptase-aptamer interaction from molecular dynamics simulations

Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study

Insight into the structural requirements of aminopyrimidine derivatives for good potency against both purified enzyme and whole cells of M. tuberculosis: combination of HQSAR, CoMSIA, and MD simulation studies.

Interactions between cycloguanil derivatives and wild type and resistance-associated mutant Plasmodium falciparum dihydrofolate reductases

Investigating the structural basis of arylamides to improve potency against M. tuberculosis strain through molecular dynamics simulations

Investigation of excited-state properties of fluorene-thiophene oligomers by the SAC-CI theoretical approach

Investigation on an orientation and interaction energy of the water molecule in the HIV-1 reverse transcriptase active site by quantum chemical calculations

Investigation on the binding of polycyclic aromatic hydrocarbons with soil organic matter: a theoretical approach

Key Structural Features of Azanaphthoquinone Annelated Pyrrole Derivative as Anticancer Agents Based on the Rational Drug Design Approaches.

Key Structures and Interactions for Binding of Mycobacterium tuberculosis Protein Kinase B Inhibitors from Molecular Dynamics Simulation.

Key interactions of pyrimethamine derivatives specific to wild-type and mutant <i>P. falciparum</i> dihydrofolate reductase based on 3D-QSAR, MD simulations and quantum chemical calculations

Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculations

Mechanistic insights into the catalytic reaction of plant allene oxide synthase (pAOS) via QM and QM/MM calculations

Molecular docking and NMR binding studies to identify novel inhibitors of human phosphomevalonate kinase.

Molecular dynamics of interactions between rigid and flexible antifolates and dihydrofolate reductase from pyrimethamine-sensitive and pyrimethamine-resistant Plasmodium falciparum.

Molecular mechanics PBSA ligand binding energy and interaction of Efavirenz derivatives with HIV-1 reverse transcriptase

New racemosol derivatives as potent cyclooxygenase (COX) inhibitors.

Novel 2-chloro-8-arylthiomethyldipyridodiazepinone derivatives with activity against HIV-1 reverse transcriptase.

Oligostilbenoids with acetylcholinesterase inhibitory activity from Dipterocarpus alatus

Particular interaction between pyrimethamine derivatives and quadruple mutant type dihydrofolate reductase of Plasmodium falciparum: CoMFA and quantum chemical calculations studies

Photophysical properties and photochemistry of EE-, EZ-, and ZZ-1,4-dimethoxy-2,5-bis[2-(thien-2-yl)ethenyl] benzene in solution: theory and experiment

Photophysical properties and photochemistry of substituted cinnamates and cinnamic acids for UVB blocking: effect of hydroxy, nitro, and fluoro substitutions at ortho, meta, and para positions

QM methods in structure based design: utility in probing protein-ligand interactions

Quantitative structure-activity relationships and comparative molecular field analysis of TIBO derivatised HIV-1 reverse transcriptase inhibitors

Ranking ligand affinity for the DNA minor groove by experiment and simulation

Rational design of InhA inhibitors in the class of diphenyl ether derivatives as potential anti-tubercular agents using molecular dynamics simulations

Risk factors and clinical and laboratory findings associated with feline immunodeficiency virus and feline leukemia virus infections in Bangkok, Thailand

Simple and rapid determination of the enzyme kinetics of HIV-1 reverse transcriptase and anti-HIV-1 agents by a fluorescence based method.

Skin sensitization prediction using quantum chemical calculations: a theoretical model for the S(N)Ar domain

Structural flexibility of non-nucleoside HIV-1 reverse transcriptase inhibitor: 9-Cl TIBO as explained by potential energy surface and (13)C and (1)H NMR calculations, based on ab initio and density functional study

Substrate induced structural and dynamics changes in human phosphomevalonate kinase and implications for mechanism.

The challenges involved in modeling toxicity data in silico: a review

Theoretical Investigation on the Electronic and Optical Properties of Poly(fluorenevinylene) Derivatives as Light-Emitting Materials

Three-dimensional quantitative structure-activity relationships study on HIV-1 reverse transcriptase inhibitors in the class of dipyridodiazepinone derivatives, using comparative molecular field analysis

Virtual screening for anti-HIV-1 RT and anti-HIV-1 PR inhibitors from the Thai medicinal plants database: a combined docking with neural networks approach.