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List of works by Bahareh Honarparvar

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

scientific article

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

scientific article

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

scientific article published on 15 February 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

scientific article published on 29 June 2017

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

scientific article published on 24 July 2017

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

scientific article published on 8 May 2017

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

scientific article published on 04 December 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

scientific article published on 28 October 2019

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

scientific article published on 28 November 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

scientific article published on 11 September 2013

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

scientific article published on 25 January 2011

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

scientific article

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

scientific article published on 7 September 2016

Molecular dynamics simulation and conformational analysis of some catalytically active peptides

scientific article published on April 2015

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

scientific article

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

scientific article published on 29 May 2018

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

scientific article

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

scientific article published on March 2011

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

scientific article published on 27 April 2012

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

scientific article

QSAR analysis on tacrine-related acetylcholinesterase inhibitors

scientific article

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

scientific article published on 7 June 2011

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

scientific article

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

scientific article published on 19 October 2018

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

scientific article published on 20 August 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

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