Lista de obras - Bahareh Honarparvar - Dominio Público Uruguay

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

artículo científico publicado en 2015

An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑N↑L PR mutant

artículo científico publicado en 2018

Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides

artículo científico publicado en 2016

Computational model for the acylation step of the β -lactam ring: Potential application for l , d -transpeptidase 2 in mycobacterium tuberculosis

article

Concerted hydrolysis mechanism of HIV-1 natural substrate against subtypes B and C-SA PR: insight through molecular dynamics and hybrid QM/MM studies

scientific article published on 16 January 2020

DFT study of the acid-catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives

DFT study of the interaction between DOTA chelator and competitive alkali metal ions

artículo científico publicado en 2017

Density Functional Theory Study on the Complexation of NOTA as a Bifunctional Chelator with Radiometal Ions.

artículo científico publicado en 2017

Differential flap dynamics in l,d-transpeptidase2 from mycobacterium tuberculosis revealed by molecular dynamics.

artículo científico publicado en 2017

Estrogenic Active Stilbene Derivatives as Anti-Cancer Agents: A DFT and QSAR Study

artículo científico publicado en 2017

Exploring the flap dynamics of the South African HIV subtype C protease in presence of FDA-approved inhibitors: MD study

scientific article published on 24 September 2018

Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations

artículo científico publicado en 2019

Inhibition mechanism of L,D-transpeptidase 5 in presence of the β-lactams using ONIOM method

artículo científico publicado en 2018

Inhibition of Mycobacterium tuberculosis L,D-Transpeptidase 5 by Carbapenems: MD and QM/MM Mechanistic Studies

scholarly article by Gideon F. Tolufashe et al published 21 December 2018 in ChemistrySelect

Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity

artículo científico

Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design

artículo científico publicado en 2011

Investigation of the binding free energies of FDA approved drugs against subtype B and C-SA HIV PR: ONIOM approach.

artículo científico publicado en 2017

Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study.

artículo científico publicado en 2016

Molecular dynamics simulation and conformational analysis of some catalytically active peptides

artículo científico publicado en 2015

Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis.

artículo científico publicado en 2016

Molecular insight on the non-covalent interactions between carbapenems and l,d-transpeptidase 2 from Mycobacterium tuberculosis: ONIOM study

artículo científico publicado en 2018

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

artículo científico publicado en 2015

Pentacycloundecane-based inhibitors of wild-type C-South African HIV-protease

artículo científico publicado en 2011

Pentacycloundecane-diol-based HIV-1 protease inhibitors: biological screening, 2D NMR, and molecular simulation studies

artículo científico publicado en 2012

Proline N-oxides: modulators of the 3D conformation of linear peptides through "NO-turns".

artículo científico publicado en 2014

QSAR analysis on tacrine-related acetylcholinesterase inhibitors

artículo científico publicado en 2014

QSAR models and scaffold-based analysis of non-nucleoside HIV RT inhibitors

article

Synthesis and structural studies of pentacycloundecane-based HIV-1 PR inhibitors: a hybrid 2D NMR and docking/QM/MM/MD approach

artículo científico publicado en 2011

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

artículo científico publicado en 2012

Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors

article

The Driving Force for the Acylation of β-Lactam Antibiotics by L,D-Transpeptidase 2: Quantum Mechanics/Molecular Mechanics (QM/MM) Study

scientific article published on 10 April 2019

The catalytic role of water in the binding site of l,d-transpeptidase 2 within acylation mechanism: A QM/MM (ONIOM) modelling

artículo científico publicado en 2018

The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study.

artículo científico publicado en 2015

Theoretical Description of Electromagnetic Nonbonded Interactions of Radical, Cationic, and Anionic NH2BHNBHNH2 Inside of the B18N18 Nanoring

Theoretical Model for HIV-1 PR That Accounts for Substrate Recognition and Preferential Cleavage of Natural Substrates

scientific article published on 22 July 2019

Theoretical study on the molecular electronic properties of salicylic acid derivatives as anti- inflammatory drugs

Unraveling the concerted catalytic mechanism of the human immunodeficiency virus type 1 (HIV-1) protease: a hybrid QM/MM study

article

Lista de obras de Bahareh Honarparvar

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

An insight to the molecular interactions of the FDA approved HIV PR drugs against L38L↑N↑L PR mutant

Application of quantitative structure-property relationship analysis to estimate the vapor pressure of pesticides

Computational model for the acylation step of the β -lactam ring: Potential application for l , d -transpeptidase 2 in mycobacterium tuberculosis

Concerted hydrolysis mechanism of HIV-1 natural substrate against subtypes B and C-SA PR: insight through molecular dynamics and hybrid QM/MM studies

DFT study of the acid-catalyzed esterification reaction mechanism of methanol with carboxylic acid and its halide derivatives

DFT study of the interaction between DOTA chelator and competitive alkali metal ions

Density Functional Theory Study on the Complexation of NOTA as a Bifunctional Chelator with Radiometal Ions.

Differential flap dynamics in l,d-transpeptidase2 from mycobacterium tuberculosis revealed by molecular dynamics.

Estrogenic Active Stilbene Derivatives as Anti-Cancer Agents: A DFT and QSAR Study

Exploring the flap dynamics of the South African HIV subtype C protease in presence of FDA-approved inhibitors: MD study

Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations

Inhibition mechanism of L,D-transpeptidase 5 in presence of the β-lactams using ONIOM method

Inhibition of Mycobacterium tuberculosis L,D-Transpeptidase 5 by Carbapenems: MD and QM/MM Mechanistic Studies

Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity

Investigation of solvent effect and NMR shielding tensors of p53 tumor-suppressor gene in drug design

Investigation of the binding free energies of FDA approved drugs against subtype B and C-SA HIV PR: ONIOM approach.

Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study.

Molecular dynamics simulation and conformational analysis of some catalytically active peptides

Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis.

Molecular insight on the non-covalent interactions between carbapenems and l,d-transpeptidase 2 from Mycobacterium tuberculosis: ONIOM study

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

Pentacycloundecane-based inhibitors of wild-type C-South African HIV-protease

Pentacycloundecane-diol-based HIV-1 protease inhibitors: biological screening, 2D NMR, and molecular simulation studies

Proline N-oxides: modulators of the 3D conformation of linear peptides through "NO-turns".

QSAR analysis on tacrine-related acetylcholinesterase inhibitors

QSAR models and scaffold-based analysis of non-nucleoside HIV RT inhibitors

Synthesis and structural studies of pentacycloundecane-based HIV-1 PR inhibitors: a hybrid 2D NMR and docking/QM/MM/MD approach

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

Synthesis, screening and computational investigation of pentacycloundecane-peptoids as potent CSA-HIV PR inhibitors

The Driving Force for the Acylation of β-Lactam Antibiotics by L,D-Transpeptidase 2: Quantum Mechanics/Molecular Mechanics (QM/MM) Study

The catalytic role of water in the binding site of l,d-transpeptidase 2 within acylation mechanism: A QM/MM (ONIOM) modelling

The effect of N-methylation of amino acids (Ac-X-OMe) on solubility and conformation: a DFT study.

Theoretical Description of Electromagnetic Nonbonded Interactions of Radical, Cationic, and Anionic NH2BHNBHNH2 Inside of the B18N18 Nanoring

Theoretical Model for HIV-1 PR That Accounts for Substrate Recognition and Preferential Cleavage of Natural Substrates

Theoretical study on the molecular electronic properties of salicylic acid derivatives as anti- inflammatory drugs

Unraveling the concerted catalytic mechanism of the human immunodeficiency virus type 1 (HIV-1) protease: a hybrid QM/MM study